#METABOLOMICS WORKBENCH xiezhufu2020_20230507_190142 DATATRACK_ID:4014 STUDY_ID:ST002787 ANALYSIS_ID:AN004535 PROJECT_ID:PR001737 VERSION 1 CREATED_ON July 18, 2023, 5:11 pm #PROJECT PR:PROJECT_TITLE Metabolomic analysis of gut metabolites in colorectal cancer patients: PR:PROJECT_TITLE correlation with disease development and outcome PR:PROJECT_SUMMARY In this study, targeted metabolomic sequencing was performed on fecal samples PR:PROJECT_SUMMARY from 35 colorectal cancer (CRC) patients, 37 colorectal adenoma patients (CRA), PR:PROJECT_SUMMARY and 30 healthy controls (HC) to identify metabolite biomarkers. Orthogonal PR:PROJECT_SUMMARY partial least squares discriminant analysis (OPLS-DA) was used to identify PR:PROJECT_SUMMARY metabolomic features distinguishing the three groups. ROC analysis found that PR:PROJECT_SUMMARY 9,10-diHOME, cholesterol CE (18:2), and lipoxinA4 distinguished CRC from HC with PR:PROJECT_SUMMARY an AUC of 0.969. The study highlights the advantages and potential applications PR:PROJECT_SUMMARY of using LC-MS for targeted metabolomic analysis. PR:INSTITUTE Wuhan University of Science and Technology PR:DEPARTMENT School of Medicine PR:LABORATORY Hubei Province Key Laboratory of Occupational Hazard Identification and Control PR:LAST_NAME Xie PR:FIRST_NAME Zhufu PR:ADDRESS No.2 Huangjiahu Road, Hongshan District, Wuhan City, Hubei Province, China PR:EMAIL xiezhufu2020@outlook.com PR:PHONE 18171407470 #STUDY ST:STUDY_TITLE Metabolomic analysis of gut metabolites in colorectal cancer patients: ST:STUDY_TITLE correlation with disease development and outcome ST:STUDY_SUMMARY In this study, targeted metabolomic sequencing was performed on fecal samples ST:STUDY_SUMMARY from 35 colorectal cancer (CRC) patients, 37 colorectal adenoma patients (CRA), ST:STUDY_SUMMARY and 30 healthy controls (HC) to identify metabolite biomarkers. Orthogonal ST:STUDY_SUMMARY partial least squares discriminant analysis (OPLS-DA) was used to identify ST:STUDY_SUMMARY metabolomic features distinguishing the three groups. ROC analysis found that ST:STUDY_SUMMARY 9,10-diHOME, cholesterol CE (18:2), and lipoxinA4 distinguished CRC from HC with ST:STUDY_SUMMARY an AUC of 0.969. The study highlights the advantages and potential applications ST:STUDY_SUMMARY of using LC-MS for targeted metabolomic analysis. ST:INSTITUTE Wuhan University of Science and Technology ST:DEPARTMENT School of Medicine ST:LABORATORY Hubei Province Key Laboratory of Occupational Hazard Identification and Control ST:LAST_NAME Xie ST:FIRST_NAME Zhufu ST:ADDRESS No.2 Huangjiahu Road, Hongshan District, Wuhan City, Hubei Province, China ST:EMAIL xiezhufu2020@outlook.com ST:PHONE 18171407470 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - CRC001 Group type:Colorectal cancer | Sex:Female Age(years)=75; Height(cm)=169; Weight(kg)=71; RAW_FILE_NAME=CRC001 SUBJECT_SAMPLE_FACTORS - CRC002 Group type:Colorectal cancer | Sex:Male Age(years)=82; Height(cm)=173; Weight(kg)=43; RAW_FILE_NAME=CRC002 SUBJECT_SAMPLE_FACTORS - CRC003 Group type:Colorectal cancer | Sex:Female Age(years)=71; Height(cm)=159; Weight(kg)=57; RAW_FILE_NAME=CRC003 SUBJECT_SAMPLE_FACTORS - CRC004 Group type:Colorectal cancer | Sex:Female Age(years)=55; Height(cm)=155; Weight(kg)=70; RAW_FILE_NAME=CRC004 SUBJECT_SAMPLE_FACTORS - CRC005 Group type:Colorectal cancer | Sex:Female Age(years)=59; Height(cm)=158; Weight(kg)=53; RAW_FILE_NAME=CRC005 SUBJECT_SAMPLE_FACTORS - CRC006 Group type:Colorectal cancer | Sex:Male Age(years)=65; Height(cm)=159; Weight(kg)=71; RAW_FILE_NAME=CRC006 SUBJECT_SAMPLE_FACTORS - CRC007 Group type:Colorectal cancer | Sex:Female Age(years)=64; Height(cm)=162; Weight(kg)=57; RAW_FILE_NAME=CRC007 SUBJECT_SAMPLE_FACTORS - CRC008 Group type:Colorectal cancer | Sex:Female Age(years)=53; Height(cm)=155; Weight(kg)=63; RAW_FILE_NAME=CRC008 SUBJECT_SAMPLE_FACTORS - CRC009 Group type:Colorectal cancer | Sex:Male Age(years)=49; Height(cm)=159; Weight(kg)=59; RAW_FILE_NAME=CRC009 SUBJECT_SAMPLE_FACTORS - CRC010 Group type:Colorectal cancer | Sex:Male Age(years)=42; Height(cm)=155; Weight(kg)=53; RAW_FILE_NAME=CRC010 SUBJECT_SAMPLE_FACTORS - CRC011 Group type:Colorectal cancer | Sex:Female Age(years)=86; Height(cm)=158; Weight(kg)=49; RAW_FILE_NAME=CRC011 SUBJECT_SAMPLE_FACTORS - CRC012 Group type:Colorectal cancer | Sex:Female Age(years)=64; Height(cm)=155; Weight(kg)=64; RAW_FILE_NAME=CRC012 SUBJECT_SAMPLE_FACTORS - CRC013 Group type:Colorectal cancer | Sex:Male Age(years)=55; Height(cm)=160; Weight(kg)=63; RAW_FILE_NAME=CRC013 SUBJECT_SAMPLE_FACTORS - CRC014 Group type:Colorectal cancer | Sex:Female Age(years)=49; Height(cm)=159; Weight(kg)=50; RAW_FILE_NAME=CRC014 SUBJECT_SAMPLE_FACTORS - CRC015 Group type:Colorectal cancer | Sex:Female Age(years)=77; Height(cm)=160; Weight(kg)=68; RAW_FILE_NAME=CRC015 SUBJECT_SAMPLE_FACTORS - CRC016 Group type:Colorectal cancer | Sex:Male Age(years)=47; Height(cm)=175; Weight(kg)=47; RAW_FILE_NAME=CRC016 SUBJECT_SAMPLE_FACTORS - CRC017 Group type:Colorectal cancer | Sex:Male Age(years)=64; Height(cm)=169; Weight(kg)=77; RAW_FILE_NAME=CRC017 SUBJECT_SAMPLE_FACTORS - CRC018 Group type:Colorectal cancer | Sex:Male Age(years)=53; Height(cm)=160; Weight(kg)=44; RAW_FILE_NAME=CRC018 SUBJECT_SAMPLE_FACTORS - CRC019 Group type:Colorectal cancer | Sex:Female Age(years)=71; Height(cm)=166; Weight(kg)=57; RAW_FILE_NAME=CRC019 SUBJECT_SAMPLE_FACTORS - CRC020 Group type:Colorectal cancer | Sex:Male Age(years)=54; Height(cm)=159; Weight(kg)=53; RAW_FILE_NAME=CRC020 SUBJECT_SAMPLE_FACTORS - CRC021 Group type:Colorectal cancer | Sex:Male Age(years)=75; Height(cm)=174; Weight(kg)=59; RAW_FILE_NAME=CRC021 SUBJECT_SAMPLE_FACTORS - CRC022 Group type:Colorectal cancer | Sex:Male Age(years)=38; Height(cm)=169; Weight(kg)=54; RAW_FILE_NAME=CRC022 SUBJECT_SAMPLE_FACTORS - CRC023 Group type:Colorectal cancer | Sex:Female Age(years)=67; Height(cm)=160; Weight(kg)=64; RAW_FILE_NAME=CRC023 SUBJECT_SAMPLE_FACTORS - CRC024 Group type:Colorectal cancer | Sex:Male Age(years)=33; Height(cm)=170; Weight(kg)=60; RAW_FILE_NAME=CRC024 SUBJECT_SAMPLE_FACTORS - CRC025 Group type:Colorectal cancer | Sex:Female Age(years)=70; Height(cm)=169; Weight(kg)=60; RAW_FILE_NAME=CRC025 SUBJECT_SAMPLE_FACTORS - CRC026 Group type:Colorectal cancer | Sex:Female Age(years)=70; Height(cm)=170; Weight(kg)=68; RAW_FILE_NAME=CRC026 SUBJECT_SAMPLE_FACTORS - CRC027 Group type:Colorectal cancer | Sex:Female Age(years)=74; Height(cm)=162; Weight(kg)=77; RAW_FILE_NAME=CRC027 SUBJECT_SAMPLE_FACTORS - CRC028 Group type:Colorectal cancer | Sex:Male Age(years)=81; Height(cm)=168; Weight(kg)=45; RAW_FILE_NAME=CRC028 SUBJECT_SAMPLE_FACTORS - CRC029 Group type:Colorectal cancer | Sex:Male Age(years)=77; Height(cm)=174; Weight(kg)=56; RAW_FILE_NAME=CRC029 SUBJECT_SAMPLE_FACTORS - CRC030 Group type:Colorectal cancer | Sex:Male Age(years)=80; Height(cm)=157; Weight(kg)=71; RAW_FILE_NAME=CRC030 SUBJECT_SAMPLE_FACTORS - CRC031 Group type:Colorectal cancer | Sex:Female Age(years)=76; Height(cm)=177; Weight(kg)=61; RAW_FILE_NAME=CRC031 SUBJECT_SAMPLE_FACTORS - CRC032 Group type:Colorectal cancer | Sex:Male Age(years)=67; Height(cm)=157; Weight(kg)=48; RAW_FILE_NAME=CRC032 SUBJECT_SAMPLE_FACTORS - CRC033 Group type:Colorectal cancer | Sex:Male Age(years)=84; Height(cm)=156; Weight(kg)=79; RAW_FILE_NAME=CRC033 SUBJECT_SAMPLE_FACTORS - CRC034 Group type:Colorectal cancer | Sex:Male Age(years)=71; Height(cm)=169; Weight(kg)=55; RAW_FILE_NAME=CRC034 SUBJECT_SAMPLE_FACTORS - CRC035 Group type:Colorectal cancer | Sex:Male Age(years)=77; Height(cm)=163; Weight(kg)=44; RAW_FILE_NAME=CRC035 SUBJECT_SAMPLE_FACTORS - CRA001 Group type:Colorectal adenoma | Sex:Male Age(years)=52; Height(cm)=162; Weight(kg)=68; RAW_FILE_NAME=CRA001 SUBJECT_SAMPLE_FACTORS - CRA002 Group type:Colorectal adenoma | Sex:Female Age(years)=53; Height(cm)=177; Weight(kg)=52; RAW_FILE_NAME=CRA002 SUBJECT_SAMPLE_FACTORS - CRA003 Group type:Colorectal adenoma | Sex:Male Age(years)=53; Height(cm)=176; Weight(kg)=50; RAW_FILE_NAME=CRA003 SUBJECT_SAMPLE_FACTORS - CRA004 Group type:Colorectal adenoma | Sex:Female Age(years)=72; Height(cm)=158; Weight(kg)=58; RAW_FILE_NAME=CRA004 SUBJECT_SAMPLE_FACTORS - CRA005 Group type:Colorectal adenoma | Sex:Male Age(years)=60; Height(cm)=174; Weight(kg)=57; RAW_FILE_NAME=CRA005 SUBJECT_SAMPLE_FACTORS - CRA006 Group type:Colorectal adenoma | Sex:Male Age(years)=61; Height(cm)=156; Weight(kg)=66; RAW_FILE_NAME=CRA006 SUBJECT_SAMPLE_FACTORS - CRA007 Group type:Colorectal adenoma | Sex:Male Age(years)=63; Height(cm)=170; Weight(kg)=46; RAW_FILE_NAME=CRA007 SUBJECT_SAMPLE_FACTORS - CRA008 Group type:Colorectal adenoma | Sex:Female Age(years)=86; Height(cm)=161; Weight(kg)=51; RAW_FILE_NAME=CRA008 SUBJECT_SAMPLE_FACTORS - CRA009 Group type:Colorectal adenoma | Sex:Female Age(years)=65; Height(cm)=169; Weight(kg)=46; RAW_FILE_NAME=CRA009 SUBJECT_SAMPLE_FACTORS - CRA010 Group type:Colorectal adenoma | Sex:Female Age(years)=66; Height(cm)=159; Weight(kg)=64; RAW_FILE_NAME=CRA010 SUBJECT_SAMPLE_FACTORS - CRA011 Group type:Colorectal adenoma | Sex:Male Age(years)=70; Height(cm)=170; Weight(kg)=59; RAW_FILE_NAME=CRA011 SUBJECT_SAMPLE_FACTORS - CRA012 Group type:Colorectal adenoma | Sex:Male Age(years)=72; Height(cm)=166; Weight(kg)=43; RAW_FILE_NAME=CRA012 SUBJECT_SAMPLE_FACTORS - CRA013 Group type:Colorectal adenoma | Sex:Female Age(years)=64; Height(cm)=161; Weight(kg)=58; RAW_FILE_NAME=CRA013 SUBJECT_SAMPLE_FACTORS - CRA014 Group type:Colorectal adenoma | Sex:Female Age(years)=81; Height(cm)=164; Weight(kg)=65; RAW_FILE_NAME=CRA014 SUBJECT_SAMPLE_FACTORS - CRA015 Group type:Colorectal adenoma | Sex:Male Age(years)=83; Height(cm)=156; Weight(kg)=57; RAW_FILE_NAME=CRA015 SUBJECT_SAMPLE_FACTORS - CRA016 Group type:Colorectal adenoma | Sex:Male Age(years)=60; Height(cm)=158; Weight(kg)=74; RAW_FILE_NAME=CRA016 SUBJECT_SAMPLE_FACTORS - CRA017 Group type:Colorectal adenoma | Sex:Male Age(years)=63; Height(cm)=172; Weight(kg)=56; RAW_FILE_NAME=CRA017 SUBJECT_SAMPLE_FACTORS - CRA018 Group type:Colorectal adenoma | Sex:Male Age(years)=43; Height(cm)=175; Weight(kg)=61; RAW_FILE_NAME=CRA018 SUBJECT_SAMPLE_FACTORS - CRA019 Group type:Colorectal adenoma | Sex:Female Age(years)=52; Height(cm)=156; Weight(kg)=59; RAW_FILE_NAME=CRA019 SUBJECT_SAMPLE_FACTORS - CRA020 Group type:Colorectal adenoma | Sex:Male Age(years)=52; Height(cm)=168; Weight(kg)=67; RAW_FILE_NAME=CRA020 SUBJECT_SAMPLE_FACTORS - CRA021 Group type:Colorectal adenoma | Sex:Male Age(years)=57; Height(cm)=165; Weight(kg)=52; RAW_FILE_NAME=CRA021 SUBJECT_SAMPLE_FACTORS - CRA022 Group type:Colorectal adenoma | Sex:Female Age(years)=60; Height(cm)=157; Weight(kg)=53; RAW_FILE_NAME=CRA022 SUBJECT_SAMPLE_FACTORS - CRA023 Group type:Colorectal adenoma | Sex:Female Age(years)=64; Height(cm)=167; Weight(kg)=72; RAW_FILE_NAME=CRA023 SUBJECT_SAMPLE_FACTORS - CRA024 Group type:Colorectal adenoma | Sex:Male Age(years)=59; Height(cm)=176; Weight(kg)=59; RAW_FILE_NAME=CRA024 SUBJECT_SAMPLE_FACTORS - CRA025 Group type:Colorectal adenoma | Sex:Male Age(years)=67; Height(cm)=168; Weight(kg)=47; RAW_FILE_NAME=CRA025 SUBJECT_SAMPLE_FACTORS - CRA026 Group type:Colorectal adenoma | Sex:Female Age(years)=61; Height(cm)=161; Weight(kg)=46; RAW_FILE_NAME=CRA026 SUBJECT_SAMPLE_FACTORS - CRA027 Group type:Colorectal adenoma | Sex:Female Age(years)=71; Height(cm)=155; Weight(kg)=60; RAW_FILE_NAME=CRA027 SUBJECT_SAMPLE_FACTORS - CRA028 Group type:Colorectal adenoma | Sex:Male Age(years)=45; Height(cm)=169; Weight(kg)=61; RAW_FILE_NAME=CRA028 SUBJECT_SAMPLE_FACTORS - CRA029 Group type:Colorectal adenoma | Sex:Male Age(years)=49; Height(cm)=177; Weight(kg)=52; RAW_FILE_NAME=CRA029 SUBJECT_SAMPLE_FACTORS - CRA030 Group type:Colorectal adenoma | Sex:Male Age(years)=79; Height(cm)=175; Weight(kg)=52; RAW_FILE_NAME=CRA030 SUBJECT_SAMPLE_FACTORS - CRA031 Group type:Colorectal adenoma | Sex:Male Age(years)=48; Height(cm)=162; Weight(kg)=66; RAW_FILE_NAME=CRA031 SUBJECT_SAMPLE_FACTORS - CRA032 Group type:Colorectal adenoma | Sex:Male Age(years)=67; Height(cm)=162; Weight(kg)=70; RAW_FILE_NAME=CRA032 SUBJECT_SAMPLE_FACTORS - CRA033 Group type:Colorectal adenoma | Sex:Female Age(years)=75; Height(cm)=169; Weight(kg)=58; RAW_FILE_NAME=CRA033 SUBJECT_SAMPLE_FACTORS - CRA034 Group type:Colorectal adenoma | Sex:Male Age(years)=53; Height(cm)=167; Weight(kg)=67; RAW_FILE_NAME=CRA034 SUBJECT_SAMPLE_FACTORS - CRA035 Group type:Colorectal adenoma | Sex:Male Age(years)=59; Height(cm)=171; Weight(kg)=42; RAW_FILE_NAME=CRA035 SUBJECT_SAMPLE_FACTORS - CRA036 Group type:Colorectal adenoma | Sex:Female Age(years)=47; Height(cm)=170; Weight(kg)=66; RAW_FILE_NAME=CRA036 SUBJECT_SAMPLE_FACTORS - CRA037 Group type:Colorectal adenoma | Sex:Male Age(years)=70; Height(cm)=169; Weight(kg)=66; RAW_FILE_NAME=CRA037 SUBJECT_SAMPLE_FACTORS - HC001 Group type:Heathy control | Sex:Female Age(years)=20; Height(cm)=172; Weight(kg)=66; RAW_FILE_NAME=HC001 SUBJECT_SAMPLE_FACTORS - HC002 Group type:Heathy control | Sex:Female Age(years)=20; Height(cm)=174; Weight(kg)=71; RAW_FILE_NAME=HC002 SUBJECT_SAMPLE_FACTORS - HC003 Group type:Heathy control | Sex:Female Age(years)=20; Height(cm)=170; Weight(kg)=50; RAW_FILE_NAME=HC003 SUBJECT_SAMPLE_FACTORS - HC004 Group type:Heathy control | Sex:Female Age(years)=20; Height(cm)=167; Weight(kg)=57; RAW_FILE_NAME=HC004 SUBJECT_SAMPLE_FACTORS - HC005 Group type:Heathy control | Sex:Male Age(years)=20; Height(cm)=173; Weight(kg)=47; RAW_FILE_NAME=HC005 SUBJECT_SAMPLE_FACTORS - HC006 Group type:Heathy control | Sex:Female Age(years)=19; Height(cm)=155; Weight(kg)=79; RAW_FILE_NAME=HC006 SUBJECT_SAMPLE_FACTORS - HC007 Group type:Heathy control | Sex:Male Age(years)=19; Height(cm)=173; Weight(kg)=64; RAW_FILE_NAME=HC007 SUBJECT_SAMPLE_FACTORS - HC008 Group type:Heathy control | Sex:Male Age(years)=19; Height(cm)=169; Weight(kg)=52; RAW_FILE_NAME=HC008 SUBJECT_SAMPLE_FACTORS - HC009 Group type:Heathy control | Sex:Female Age(years)=19; Height(cm)=165; Weight(kg)=60; RAW_FILE_NAME=HC009 SUBJECT_SAMPLE_FACTORS - HC010 Group type:Heathy control | Sex:Male Age(years)=19; Height(cm)=172; Weight(kg)=51; RAW_FILE_NAME=HC010 SUBJECT_SAMPLE_FACTORS - HC011 Group type:Heathy control | Sex:Male Age(years)=20; Height(cm)=176; Weight(kg)=51; RAW_FILE_NAME=HC011 SUBJECT_SAMPLE_FACTORS - HC012 Group type:Heathy control | Sex:Female Age(years)=19; Height(cm)=169; Weight(kg)=49; RAW_FILE_NAME=HC012 SUBJECT_SAMPLE_FACTORS - HC013 Group type:Heathy control | Sex:Male Age(years)=19; Height(cm)=172; Weight(kg)=43; RAW_FILE_NAME=HC013 SUBJECT_SAMPLE_FACTORS - HC014 Group type:Heathy control | Sex:Male Age(years)=19; Height(cm)=160; Weight(kg)=41; RAW_FILE_NAME=HC014 SUBJECT_SAMPLE_FACTORS - HC015 Group type:Heathy control | Sex:Female Age(years)=27; Height(cm)=164; Weight(kg)=55; RAW_FILE_NAME=HC015 SUBJECT_SAMPLE_FACTORS - HC016 Group type:Heathy control | Sex:Female Age(years)=35; Height(cm)=168; Weight(kg)=61; RAW_FILE_NAME=HC016 SUBJECT_SAMPLE_FACTORS - HC017 Group type:Heathy control | Sex:Female Age(years)=36; Height(cm)=163; Weight(kg)=60; RAW_FILE_NAME=HC017 SUBJECT_SAMPLE_FACTORS - HC018 Group type:Heathy control | Sex:Female Age(years)=42; Height(cm)=161; Weight(kg)=53; RAW_FILE_NAME=HC018 SUBJECT_SAMPLE_FACTORS - HC019 Group type:Heathy control | Sex:Female Age(years)=61; Height(cm)=174; Weight(kg)=74; RAW_FILE_NAME=HC019 SUBJECT_SAMPLE_FACTORS - HC020 Group type:Heathy control | Sex:Female Age(years)=61; Height(cm)=158; Weight(kg)=66; RAW_FILE_NAME=HC020 SUBJECT_SAMPLE_FACTORS - HC021 Group type:Heathy control | Sex:Female Age(years)=74; Height(cm)=169; Weight(kg)=49; RAW_FILE_NAME=HC021 SUBJECT_SAMPLE_FACTORS - HC022 Group type:Heathy control | Sex:Male Age(years)=75; Height(cm)=167; Weight(kg)=54; RAW_FILE_NAME=HC022 SUBJECT_SAMPLE_FACTORS - HC023 Group type:Heathy control | Sex:Male Age(years)=65; Height(cm)=167; Weight(kg)=68; RAW_FILE_NAME=HC023 SUBJECT_SAMPLE_FACTORS - HC024 Group type:Heathy control | Sex:Female Age(years)=35; Height(cm)=174; Weight(kg)=60; RAW_FILE_NAME=HC024 SUBJECT_SAMPLE_FACTORS - HC025 Group type:Heathy control | Sex:Female Age(years)=29; Height(cm)=170; Weight(kg)=55; RAW_FILE_NAME=HC025 SUBJECT_SAMPLE_FACTORS - HC026 Group type:Heathy control | Sex:Female Age(years)=40; Height(cm)=162; Weight(kg)=46; RAW_FILE_NAME=HC026 SUBJECT_SAMPLE_FACTORS - HC027 Group type:Heathy control | Sex:Female Age(years)=31; Height(cm)=160; Weight(kg)=56; RAW_FILE_NAME=HC027 SUBJECT_SAMPLE_FACTORS - HC028 Group type:Heathy control | Sex:Male Age(years)=34; Height(cm)=168; Weight(kg)=53; RAW_FILE_NAME=HC028 SUBJECT_SAMPLE_FACTORS - HC029 Group type:Heathy control | Sex:Male Age(years)=47; Height(cm)=170; Weight(kg)=62; RAW_FILE_NAME=HC029 SUBJECT_SAMPLE_FACTORS - HC030 Group type:Heathy control | Sex:Male Age(years)=61; Height(cm)=167; Weight(kg)=58; RAW_FILE_NAME=HC030 #COLLECTION CO:COLLECTION_SUMMARY We prospectively collected fecal samples from patients who underwent colonoscopy CO:COLLECTION_SUMMARY and histopathological examination at the Department of Gastroenterology, CO:COLLECTION_SUMMARY Affiliated Tianyou Hospital, Wuhan University of Science and Technology, from CO:COLLECTION_SUMMARY January 2017 to December 2017. We divided the subjects into three groups: CO:COLLECTION_SUMMARY patients with colorectal adenocarcinoma (n=35) were classified into the CO:COLLECTION_SUMMARY colorectal cancer (CRC) group, patients with colorectal adenoma (n=37) were CO:COLLECTION_SUMMARY classified into the adenoma (CRA) group, and recruited patients without CO:COLLECTION_SUMMARY colorectal pathology (n=30) were recorded as the healthy control (HC) group. CO:COLLECTION_SUMMARY Participants who had taken antibiotics or microecological drugs within two CO:COLLECTION_SUMMARY months prior to enrollment were excluded, as were subjects with bowel CO:COLLECTION_SUMMARY infections, gastrointestinal symptoms, hypertension, heart disease, diabetes, or CO:COLLECTION_SUMMARY a history of colonoscopy, adjuvant radiotherapy, or surgical treatment prior to CO:COLLECTION_SUMMARY sampling. The study was approved by the hospital ethics committee, and all CO:COLLECTION_SUMMARY subjects provided informed consent. CRC patients were followed up, and their CO:COLLECTION_SUMMARY survival data were collected during the follow-up period. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY we conducted targeted metabolomic sequencing on fecal samples from 35 CRC TR:TREATMENT_SUMMARY patients, 37 colorectal adenoma patients (CRA), and 30 healthy controls (HC) to TR:TREATMENT_SUMMARY identify metabolite biomarkers. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The fecal samples were stored at -80°C until required and then thawed on ice SP:SAMPLEPREP_SUMMARY prior to extraction. 400 µL of methanol was added to 20 mg of each sample, and SP:SAMPLEPREP_SUMMARY each sample was blended in a blender for 3 minutes. The blended samples were SP:SAMPLEPREP_SUMMARY then centrifuged at 12,000 rpm for 10 minutes at 4°C. The supernatant from each SP:SAMPLEPREP_SUMMARY sample was collected and subjected to a second centrifugation at 12,000 rpm for SP:SAMPLEPREP_SUMMARY 3 minutes at 4°C. The supernatant obtained after the second centrifugation was SP:SAMPLEPREP_SUMMARY extracted for liquid chromatography tandem mass spectrometry (LC-MS/MS) SP:SAMPLEPREP_SUMMARY analysis. The data acquisition instrumentation system primarily consisted of SP:SAMPLEPREP_SUMMARY ultra-high liquid chromatography (UPLC) and tandem mass spectrometry (MS/MS). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME ExionLC AD CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 95:5 V/V at 0 min, 10:90 V/V at 11.0 min, 10:90 V/V at 12.0 min, 95:5 V/V at CH:FLOW_GRADIENT 12.1 min, 95:5 V/V at 14.0 min CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 40 °C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME SCIEX QTRAP 6500+ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Negative ionization mode was used for the analysis, with an electrospray MS:MS_COMMENTS ionization (ESI) temperature of 500°C and a mass spectrometry voltage of 5500 MS:MS_COMMENTS V. Gas pressure of ion source I (GS I) was set at 55 psi, and gas pressure of MS:MS_COMMENTS ion source II (GS II) was set at 60 psi. Collision-activated dissociation (CAD) MS:MS_COMMENTS parameter was set to high, and curtain gas (CUR) pressure was set at 25 psi. The MS:MS_COMMENTS declustering potential (DP) and collision energy (CE) were optimized according MS:MS_COMMENTS to the sample type. Data processing Comments: After obtaining the metabolic MS:MS_COMMENTS spectrum data of different samples, peak area integration is performed on all MS:MS_COMMENTS metabolic peaks, and integration correction is performed on the same metabolite MS:MS_COMMENTS in different samples. Software/procedures used for feature assignments: The MS:MS_COMMENTS software used for feature assignments is Analyst 1.6.3. The built-in targeted MS:MS_COMMENTS metabolite database MWDB (Metware database) is used for qualitative MS:MS_COMMENTS identification, based on the retention time (RT), precursor/product ion MS:MS_COMMENTS information, and second-level spectral data. Multiple reaction monitoring (MRM) MS:MS_COMMENTS mode of the triple quadrupole mass spectrometer is used for quantitative MS:MS_COMMENTS analysis. The MRM mode filters out interfering ions by selecting precursor ions MS:MS_COMMENTS and a characteristic product ion through the triple quadrupole mass MS:MS_COMMENTS spectrometer, providing more accurate and reproducible results. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples CRC001 CRC002 CRC003 CRC004 CRC005 CRC006 CRC007 CRC008 CRC009 CRC010 CRC011 CRC012 CRC013 CRC014 CRC015 CRC016 CRC017 CRC018 CRC019 CRC020 CRC021 CRC022 CRC023 CRC024 CRC025 CRC026 CRC027 CRC028 CRC029 CRC030 CRC031 CRC032 CRC033 CRC034 CRC035 CRA001 CRA002 CRA003 CRA004 CRA005 CRA006 CRA007 CRA008 CRA009 CRA010 CRA011 CRA012 CRA013 CRA014 CRA015 CRA016 CRA017 CRA018 CRA019 CRA020 CRA021 CRA022 CRA023 CRA024 CRA025 CRA026 CRA027 CRA028 CRA029 CRA030 CRA031 CRA032 CRA033 CRA034 CRA035 CRA036 CRA037 HC001 HC002 HC003 HC004 HC005 HC006 HC007 HC008 HC009 HC010 HC011 HC012 HC013 HC014 HC015 HC016 HC017 HC018 HC019 HC020 HC021 HC022 HC023 HC024 HC025 HC026 HC027 HC028 HC029 HC030 Factors Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Female Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal cancer | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Male Group type:Colorectal adenoma | Sex:Female Group type:Colorectal adenoma | Sex:Male Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Female Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Male Group type:Heathy control | Sex:Male Glycine 1223400 1203900 1321200 640570 1817400 379000 1009400 348380 559720 650200 303750 5450000 2602300 1402400 277070 448170 2126800 1116600 1675700 2258200 779070 1278400 2725100 826080 633590 843700 1310100 1615800 293010 492250 1818900 1436000 1266200 409250 554380 597080 3287300 2258500 678930 6314900 1651100 1648500 237180 1657000 536200 4659600 852040 676510 387360 2401400 1353300 42001 2662400 1102100 3862600 3800400 1842000 2336500 661500 233890 3281200 2236900 161160 721490 2996700 3279500 367610 2786400 1901000 3879500 2026600 415580 438160 3339100 183150 1739600 1327900 1187300 823900 687510 446950 789690 1078400 827120 2521300 898440 2744800 859900 2212700 3346500 270510 359090 1011200 6531400 1293400 1461100 1459800 6506200 1121800 2315200 142250 375710 L-Glutamic Acid 19490000 141090000 59649000 34424000 151310000 7317600 97223000 21672000 20885000 34445000 532180 107970000 76408000 23137000 12625000 16945000 273090000 94655000 193990000 360360000 75177000 191640000 208450000 38313000 3787500 78358000 53368000 82933000 18546000 53336000 141970000 33097000 18806000 92268000 69613000 72597000 149880000 210100000 50444000 275600000 32797000 83280000 93486000 91275000 28992000 235280000 54763000 41644000 56222000 122040000 85264000 8961600 36420000 42922000 123190000 265080000 116830000 15839000 30431000 15226000 2444700 149450000 15789000 40502000 166140000 12032000 39784000 118110000 127440000 15001000 111060000 37900000 77992000 227360000 3925300 188740000 144540000 43653000 157280000 9418300 73575000 81087000 116770000 97008000 33121000 90165000 20098000 57638000 196600000 128330000 54315000 41672000 28848000 13631000 163240000 78045000 194410000 29188000 29554000 164340000 13178000 9003500 L-Isoleucine 116870000 155180000 166560000 168970000 171150000 83915000 125830000 57882000 82222000 136980000 32055000 268270000 51524000 93000000 62529000 88217000 166970000 199990000 128820000 503000000 286460000 104990000 186940000 152080000 34969000 109050000 166310000 268160000 98863000 115090000 193900000 332580000 45148000 56266000 77728000 65362000 331310000 248490000 111550000 330620000 349880000 202970000 23489000 203870000 117220000 274580000 105730000 86698000 45452000 176080000 226700000 4751900 122880000 98976000 100880000 247020000 121940000 227340000 184620000 19462000 130040000 221690000 31398000 245330000 222880000 150790000 60833000 215200000 163940000 191930000 181730000 78047000 52667000 236020000 144040000 170420000 130060000 66266000 109310000 93191000 68558000 83994000 150290000 102690000 157480000 76528000 35287000 91419000 172770000 216470000 45209000 35920000 19530000 39516000 148780000 87314000 111680000 175690000 56007000 186600000 48948000 149900000 L-Tryptophan 1984700 723330 1238500 6221600 982700 25161000 795510 164930 469460 3037200 1647200 2822800 2708500 5716200 776220 2012800 3435700 45778000 669300 698820 759670 327680 534290 7969000 625740 530050 2848100 2090500 2187100 1719100 3705400 2133000 1558300 3151700 405930 1648900 4676000 12305000 1914800 1483000 2548100 531960 574890 2403100 585190 2124100 1067900 450210 987520 1572200 2097900 106950 1056600 1325300 405760 1753800 139220 9101800 761580 138830 1815500 1209600 180630 1877800 2465700 3276400 1218200 2102500 614900 4058500 1465500 1855900 956880 334060 644110 848100 313840 2147200 2122600 1960300 2035700 664650 813150 859710 2614400 773790 2059900 3403800 607350 1398700 501790 1026500 515850 53356 2827000 875500 404700 395980 2162900 212600 598670 4023300 3-Hydroxy-3-Methylpentane-1,5-Dioic Acid 239980 45733 341380 51657 94625 17673 302210 29311 132060 26078 540350 611760 1280600 1779600 14354 104210 181640 462180 220050 36247000 1373600 165250 106360 119610 1475000 205080 2185400 117880 45974 80128 223430 8797.8 280740 19520 113580 175350 74002 125960 192360 54105 981.5 72221 230470 77694 269410 566260 1470300 41007 208000 332420 233470 9146.3 25077 15365 1711200 419930 6213.9 2520500 315610 3942.6 27348 1009900 80147 88039 672610 5514200 148640 92488 36129 1079900 180050 9543200 211410 86007 777460 46195 207510 1812800 155820 142760 586650 175540 203750 1537000 2159700 319850 25375000 17276000 826820 1146900 310650 131360 1938500 4802400 85607 300430 223290 1035000 2110000 1060800 699060 318050 L-Pyroglutamic Acid 42406 81409 102130 79374 46467 15322 510430 79615 1744.9 9989.9 64527 245850 576480 53991 43940 7435.9 262110 38752 202020 718360 52343 665570 270360 135780 119170 84899 9402.8 1468800 17392 19790 105420 100440 23383 55399 38137 31619 381350 1807900 14720 1482500 130510 43794 25697 44068 4469.7 296490 96860 535240 7159.1 95310 41708 5678.4 487850 47156 404920 531380 117180 267310 11786 103230 69375 165640 32149 19134 148270 83186 2992 84115 32597 193370 21319 2215.2 50998 71875 4254.3 110870 18016 30997 112160 67568 13092 66320 61027 15244 87732 68343 381780 15324 69104 80745 184840 6943 282970 3461 98499 5178.2 111840 10113 33108 8653.2 4941.5 42912 ß-Alanine 5258800 5528800 5862800 6017100 8052300 2639000 5740800 1776300 2511900 10941000 1461800 16722000 8224300 6950800 1778000 3300200 10559000 13001000 9248300 20583000 14091000 7510100 12874000 6069500 1575100 3499500 7344300 10218000 3960900 3877100 8120000 5704500 2596000 3362900 2538400 4737700 11267000 15374000 8526100 21213000 5970300 10300000 1453500 9932600 8377500 13277000 5548200 4433500 4747200 8199700 3774600 305420 5818000 6654100 10902000 11774000 8064700 22837000 12423000 693490 5585300 12775000 2142500 14748000 10804000 11014000 3100300 12109000 6621300 8771000 6464700 6229300 2608700 11303000 7478100 11513000 5234000 4724600 6342400 4559700 2499600 4345400 8503500 3625700 7900900 3855400 4825400 4039800 7703100 10983000 1849800 1599400 3094000 7516600 6065800 3244600 5802500 7198200 3203800 7316600 1759000 7125700 Ala-Ala 827300 2481000 1991400 2179200 2705500 10057000 101340 261010 744730 12388000 3212600 2406100 3274400 3747400 318420 3152200 3737400 18558000 2850400 22175000 12075000 1744100 1066000 2600600 380780 3269000 1905500 1469900 1870300 1616300 2899300 549030 2997200 736040 2161500 4357600 2063500 2526200 10335000 2396400 611830 2378600 3947900 2984100 6094500 1077400 6352900 710690 9760800 3387900 8180400 777780 1573000 2795100 13334000 1665400 915610 16804000 18168000 79432 4881600 2818500 4253400 29981000 9719900 43019000 3740900 5718300 2690400 9578200 2252100 2049400 4270700 1575500 6788800 2797500 3205900 3404300 4649300 3209100 3018800 5428200 4724200 4148700 6835100 3404600 2300600 3641700 2730200 15150000 3556200 1381900 2704500 6153500 4332500 2520800 2308400 3861000 5653900 2739800 9458700 4668100 Glyc-Pro 578710 2172800 330410 1449100 2526500 173160 1373000 471760 659780 547280 96817 1312300 723380 756030 404990 500670 2236100 798440 2363400 294260 1051900 772050 2298500 874020 302090 1091500 1042400 851760 351140 713160 1185100 983830 397130 225420 784560 1781200 5488800 1183700 1050900 2054800 1234400 2054900 204440 1536900 1085500 2427800 1346000 377360 308620 4580000 821300 24661 630070 177410 1716000 3832100 1607100 3875700 1051200 3969.5 1122900 2661400 281190 586010 5806400 1351600 723110 2891900 1784600 1645400 2844100 712490 504110 2825600 153810 2676800 1246100 1154300 1732900 1830300 818970 1454700 1653200 1302600 1081000 1128900 628480 1209700 2454900 2347900 469580 1199300 619030 151470 1983200 625390 1826500 1064900 755100 2478500 140400 1566700 N-Acetyl-L-Tyrosine 68411 604210 676350 901050 1086000 961140 753700 1599600 357550 11131000 160580 2337500 313920 972320 885520 1001700 1486300 2089000 1144400 19046000 2242400 1514200 642620 732230 198540 1302300 2574600 2923400 5474500 826110 782200 35128000 1255400 195770 947090 4464400 22564000 2039900 1463000 4416300 36171000 4693100 792830 32789000 2063100 8295300 881120 711250 2422700 2555700 8085100 117230 1965300 570420 741800 4736400 1177000 1285100 6046500 293630 834530 931090 110190 2429400 1817900 1101500 614780 4441800 1335300 1769600 1037000 531790 630750 1080600 1966100 1174200 332930 396900 762420 579450 642800 933090 1169500 1068800 1512400 313490 295850 1038600 561170 2533900 3400800 293560 1427800 1434100 834740 455180 1218800 655780 569440 13013000 2172000 8113800 N-Isovaleroylglycine 18021 377400 686000 241820 899940 104320 622470 469410 43420 118750 293800 397730 300360 28811 911990 33149 619380 1021000 254320 50222 132140 520950 818780 282780 301630 280760 1082300 6492300 83391 192990 178460 2308900 103060 123560 269970 425640 4256300 1196700 41713 5177800 2379100 644450 299440 5781100 116740 1136500 113050 513730 1665800 484470 302390 34244 139920 105890 729160 717720 31044 130510 253540 49703 431660 360030 37385 373630 133280 82095 12201 1522700 188660 33660 67877 38751 138070 999930 64985 949190 735680 777310 187800 133650 301790 976800 350730 1333100 182260 170480 239310 268050 29369 881490 78755 91383 128270 347300 111430 85304 318030 79685 113330 114140 16931 599500 N-Propionylglycine 11896 128660 220310 62413 95322 40167 191920 150950 50881 75845 7134.8 484640 389190 69721 52249 23059 265090 417420 105570 221650 66542 189370 402120 151990 31763 199970 347720 203490 127080 13742 209930 1489900 108650 25270 180300 250590 1283400 312370 99477 2254800 1626600 286590 83937 883940 27316 207570 169310 108970 296490 308760 401300 8733.8 285220 73431 853710 690490 56190 1156500 416430 36542 317540 464720 1574.9 235150 215130 744910 14914 1158900 165330 272810 93810 67834 109950 605090 207890 401310 194630 396350 110380 97986 162580 424910 199170 294930 644880 166970 161900 201570 88370 591120 25780 36749 1653200 1511400 129600 531120 177760 225090 89671 113250 33658 437370 Phenylacetyl-L-Glutamine 1298700 345630 49584000 237290000 105170 63912 77742 1085000 32590 370010 47171000 6566100 2043500 674330 2012200 54301 23136 294260 2852 7798700 2248600 34507 558070 2515700 329970000 583410 2973400 134650 1483000 110140 83219 63040 328610 579620 89186 243260 532020 431240 70808 300500 52608 339680 11602 143890 122040 6645800 5399200 21003000 48578 73345 4697600 219470 2373900 21762 14569000 188400 22975 4002400 31386 4611900 2334200 2648300 325550 1013000 699360 12224000 45918 569340 50337 3806800 73968 37057000 16072 249860 88112 45852 49125 3968600 2561.5 14361 163490 16844 8799800 62154 1038100 132830 20527000 4162500 20181 175030000 47528 529190 57853000 65971 26431 11897000 103240 649990 185940 2113900 32902 58524 Sarcosine 5116400 5557800 5685900 5490600 7882200 2626500 5582000 1684500 2590700 10714000 1389300 16198000 7913000 6831100 1684400 3270200 10233000 12418000 9148500 19864000 13777000 7239800 12465000 6013400 1602300 3485600 7110700 9756200 4096400 3602000 7884600 5760800 2632700 3392400 2446600 4496000 10990000 15045000 8200100 20945000 5985800 10395000 1582700 10213000 8427100 13596000 5159600 4430400 4930000 8119100 3763300 310610 5658000 6728300 10759000 11517000 7860300 21328000 11837000 685310 5394300 12126000 2119100 13934000 10622000 10831000 2942400 11341000 6635400 8493200 6194000 6107100 2500000 11067000 7335700 10853000 5101100 4594100 6205800 4329000 2333100 4202500 8067400 3558000 7721400 3797800 4657700 4141100 7545500 10938000 1821800 1755500 3085600 7193700 6070400 3256700 5856600 7110800 3173300 7143700 1673700 7117500 2-Aminoisobutyric Acid 695310 519850 874850 376990 143010 163150 230740 428720 30030 1621400 112430 1111100 3972300 229870 45438 347980 1304800 1157600 1699300 10158000 5499400 184670 2970900 1065800 49450 295610 1087000 273840 239640 626260 533350 1548800 521100 810320 159140 57159 919600 4429500 1057000 816430 1423200 1078200 116490 325660 1454800 1386400 598890 249930 60888 589470 2191400 12883 350680 484890 1154900 1427200 315350 4542500 2055500 12503 365840 1764400 308490 2447000 460380 566280 46136 1896200 836170 1005200 246650 132240 69607 816080 939490 566350 174070 246730 151750 71436 52693 130140 211950 153700 1148100 238840 489630 252670 44973 2103200 668860 104790 616680 2797600 115180 321660 262570 296490 154450 504950 275500 237090 Homogentisic Acid 9220 28474 104930 10703 5360 40885 30979 6318.6 9706.1 105950 19876 4565 4368 102790 22343 27196 41769 18944 26708 13242 14513 9741.9 5423.3 47866 5343.8 344320 207980 5846 5811 9168.5 383060 3408.8 14628 393.77 21872 440110 4384.1 1946.7 93071 3899.3 16496 54355 263200 145780 35455 6323.5 4383 8685.2 387920 163970 9695.6 12081 2432.5 3404.5 10195 69839 12601 17042 36900 4844.3 3405.1 215550 2636.3 16047 193580 3402.4 3877.3 8739.5 23786 3897.4 236270 12670 207100 183570 60013 12591 98078 93511 36956 322690 607120 326760 29087 211800 13661 31100 8768 250770 297680 108270 88314 66239 11672 113500 16011 10220 17577 58705 150500 259790 40840 677890 N-Acetylglycine 22182 43939 121060 72456 28601 17506 56567 164010 32691 66956 232180 205980 524820 115420 27090 45029 117890 547110 72836 749390 56143 98584 117970 553930 74698 72493 71415 186760 23699 55192 39709 397650 93609 73416 45690 58382 214410 168060 51878 308290 299630 137490 26215 143890 39864 104550 273650 72143 149290 89597 243590 400880 215170 125680 399200 114200 78814 222430 190470 50361 80843 95038 9654.8 512620 147730 79715 6476.5 314980 29953 118400 4865.7 31181 33219 99639 194690 125490 60198 102910 12896 17732 39218 379340 58715 182250 355290 49343 86137 62103 32257 177390 541760 19444 350460 1092300 24894 65935 71546 190300 195470 88545 50051 88265 Trp-Glu 1972.5 14515 3011.6 14851 29120 66578 17219 22383 532.32 29789 17494 12562 20755 25101 34444 6281 131010 91332 33666 2095.4 68549 33729 57572 88546 5290 20494 46869 214890 17170 75803 91896 5938.5 29777 6608.5 19235 89687 28708 162410 92464 40812 6635.8 178070 13199 262980 86033 16843 3300.8 9916.7 90622 129370 4644.3 1981.5 12499 469.69 12183 15178 3960.3 77467 163170 1318 112610 11553 5264.5 139300 82341 114300 23430 16508 42848 130700 11873 56156 11886 152190 25096 209770 46333 88788 127150 122130 97567 83393 124870 51591 155230 77296 97198 250190 37357 49195 13222 68008 55436 35657 98241 40999 50820 34650 133720 18510 30399 118320 N-Acetylornithine 152090 1634800 2571900 2886600 6761100 431010 3594100 1211500 931920 3112600 325070 1621800 196260 1009700 313520 1253500 2304100 3522500 1556400 1987600 548780 4663500 2426100 6520300 404760 4352900 614290 1464700 2035400 78689 724930 12871000 858000 1036500 584150 7564300 2631400 357270 1957200 183520 13674000 6316000 1911100 2819500 1784300 548480 708800 317890 5740700 1851000 8547900 330780 118220 372040 1215300 969700 1887700 1963700 1482000 110930 1460900 3526600 728490 2707600 972550 7149300 427950 3393800 162120 2537300 371970 5942500 2926700 265820 797240 1103300 2095200 1409700 2008900 4742700 1273100 4345500 7916700 1666200 3561400 3287900 318500 2959600 2155000 367550 1421900 1658700 1039500 4125100 2265300 803560 3921700 899160 2472200 555250 2895700 2852700 N-Acetyl-L-Glutamic Acid 752710 17572000 16627000 5206600 25506000 2293400 23768000 20257000 4480500 3342000 12156000 15191000 11126000 3936400 4742000 1524600 34175000 11263000 30970000 13503000 7684600 40749000 19223000 6771800 1377600 11020000 5137700 22591000 3568300 9274600 19098000 17762000 1505600 9999800 12190000 23524000 5831900 36843000 2992100 27642000 16784000 8743700 15569000 12230000 1608400 10613000 3610500 9202800 12749000 10911000 28208000 6597800 6080100 1788800 11148000 32677000 6687700 2433300 3742900 4103800 1603300 16445000 2596600 5296400 9912500 15578000 6576300 4992400 15952000 8401400 8655200 3054400 14223000 16137000 3849200 25339000 11701000 9193600 20659000 1243500 8388000 14865000 25875000 9425700 7282700 11682000 15709000 18703000 19832000 10386000 19397000 5566800 11754000 3350800 18564000 7161800 24922000 8583000 6668800 18460000 7887200 2308200 3-Aminoisobutanoic Acid 537710 448740 709840 356310 161970 172140 147890 448180 23849 1511000 118770 952660 3800200 183230 33159 301390 1130300 999640 1633400 8898400 5182700 174580 2712400 984410 57016 248730 889060 316640 193080 498460 532240 1323100 437920 822970 140190 79483 825660 3833000 964310 697580 1280600 845300 92322 219620 1240100 1048100 538890 302360 23111 395870 1825700 7168.1 334530 458930 1109100 1280500 293570 4135300 2060300 36979 343310 1572400 315700 2326400 445830 455000 40439 1837000 723640 929530 160250 160280 48724 667940 803340 568730 201200 184290 90269 45072 61375 88998 162510 134690 1043900 201070 409690 277740 76854 1822400 585720 64801 444930 2358200 52698 333930 254080 298880 114100 419440 208580 212010 Ala-Gln 268670 48400 110990 346970 55492 3087500 25924 52288 101850 191940 1387000 182840 309220 301050 326050 220900 51001 1106000 38923 102080 56204 10165 9494.8 1020100 166230 19095 486770 427550 275590 151780 87249 332270 910170 43172 31740 151750 1035400 542790 377700 1342700 695620 173270 337760 1015900 240120 846580 86431 492890 787230 379700 136880 30299 346170 322600 257630 1303300 150510 490890 523810 12185 204440 82512 64230 731630 1319500 608930 303000 1272900 1873200 2032100 521250 276610 134510 57396 613160 99391 38794 210130 438460 183650 137760 319850 238440 238290 2274900 102250 616780 528340 146940 433760 443240 468770 674970 189880 140850 249520 64032 148270 2115700 295900 1328000 1422800 N-Acetyl-DL-serine 53602 45785 168330 56318 44629 8105.1 31586 259160 26975 20440 131440 202390 141690 51311 18828 38086 74028 326870 50431 558100 80634 106390 89806 67200 31182 67299 30166 115310 5937 58360 43806 198640 3213 141950 35919 114270 328940 93318 61533 280320 192740 241050 4292.6 99892 51612 180060 209490 61377 54998 108130 160510 944920 214870 165510 400550 99324 72400 119910 37450 74777 31297 26823 1033.1 40390 178320 38498 9906.8 143280 28038 139440 23174 41876 12398 81763 53336 72903 119980 19867 24103 8359 6543.3 18371 27925 21034 61864 16149 70927 34055 16211 49372 1139900 31257 86516 1060700 36974 26480 105060 107660 156110 151930 83336 4864.1 N-lactoyl-phenylalanine 9923.3 642120 1463100 101380 2281500 130630 837160 196490 593230 177280 70602 118730 393290 780020 160620 33465 2928200 747930 916560 929370 2069400 399150 2146100 161000 23286 1054000 385090 2160600 136460 3159400 2690800 1034500 417800 218930 1267500 1023500 914660 213270 951160 239950 1014400 255650 276180 596470 196590 310400 413580 3555400 4599900 729630 552350 93170 36645 71263 315340 150040 70382 4689000 88622 89962 52988 13563 100170 128740 12383000 342040 2555800 2779700 2724000 401860 81751 780820 1335100 2051700 432580 3525000 2719400 1243300 3079800 8778500 4771500 1838500 5094200 2925900 2668400 3423600 618870 2295400 1130100 1616000 450930 1044100 3448100 1321200 2151300 425630 3613500 264790 105910 2748400 1373500 319050 Gly-Val 493590 836440 586330 1997500 1077300 480910 535440 68458 413120 998510 195460 1427500 275350 673400 473220 549770 1154900 2598000 734280 229100 690010 374090 652780 1263600 173480 528650 1336900 1111300 497900 743280 1480200 485720 183110 894320 353840 617550 1975900 3271000 791270 946860 504440 1046600 122260 1067600 539200 1493600 394970 340850 294730 1671700 369440 21118 351780 269300 627280 1153200 128650 1128400 574000 31973 848100 618350 95714 681240 1918300 597570 392040 1078900 1089900 663480 1220500 512490 430570 453730 239190 1147400 274510 660870 858480 929200 430140 461410 893040 779450 485510 277730 390920 600640 1333000 2012600 303800 327690 229080 52459 1254200 476340 615010 432600 484020 719280 82896 682890 4-Hydroxyhippurate 43587 70947 202710 90602 80605 35935 147330 85085 162530 79714 190160 123550 50716 87657 88014 105680 42584 63650 83766 12230 73428 158670 46551 21828 62541 58997 48581 39251 45368 13343 29573 22913 33636 81806 48821 935.83 2560 14716 41071 20516 38898 42222 30019 15878 15306 34151 65927 17285 30863 61908 46362 25480 9741.2 25056 57829 11376 84343 29075 33327 36885 53872 5189 38298 28938 40943 86071 56107 29179 14103 52819 64656 88406 34982 10650 30508 31506 27119 108860 63224 23301 37674 31715 54945 52196 32051 54016 40930 49369 36556 149610 40289 81621 26029 33535 53964 24422 51890 136600 73174 8364.1 2487.2 32611 N-Acetyl-beta-alanine 157370 300210 158430 222640 260960 85175 180980 90660 107030 632630 127440 720470 471010 367480 112770 261360 203880 310220 214760 535250 498980 211220 158880 203650 152110 268650 231950 253970 117640 88031 349400 394110 237890 163090 148500 188410 469040 644040 190110 712650 398120 561400 364500 796620 114850 384510 511610 317100 296860 285540 685280 68852 349430 200040 591160 455320 417820 435330 719860 71789 148330 176630 1068.5 303560 322810 526600 140040 306130 190460 599380 156810 68400 42232 205870 397830 153010 211880 221260 61646 40455 238960 142450 201440 224100 555660 81518 388920 216220 188350 985510 269440 79511 198160 563900 229260 200050 124370 634960 403750 553170 175790 441680 N-Methyl-D-Aspartic Acid 2062900 16685000 6882200 4046200 18698000 778130 12154000 2248800 2482300 3962800 27950 13761000 8932600 2690800 1249300 1840100 34097000 11423000 24413000 46110000 8439500 24327000 26355000 4193600 375900 8995100 6306300 9746400 2001000 6025700 17149000 3628100 2087100 10295000 7896600 8916900 19062000 26062000 5903200 36843000 3644000 9907500 10355000 11264000 3087900 30292000 6232200 4665800 6476500 15569000 10228000 923910 4453500 4804700 15801000 34438000 14440000 1741600 3267900 1707800 262330 18328000 1665100 4782800 22301000 1349000 4381100 14505000 16412000 1640600 14306000 4374700 9485200 29070000 388480 24715000 18279000 4993700 20091000 976240 8638300 9036700 14802000 12062000 4002800 11155000 2261300 6744400 24597000 15815000 6239900 4701800 3235100 1433700 19512000 9763600 24679000 3358600 3398800 21252000 1507200 905880 Gly-Phe 27793 79380 23002 622300 153180 91523 9102.4 12812 12097 30071 46426 53282 8029.9 143780 46096 14981 54871 347780 25460 35405 14771 11179 17703 155600 20369 4730.1 85870 229340 32170 56616 32574 174950 74465 12187 11271 50318 368780 75605 64656 69698 169360 117170 15816 323740 23069 72087 25246 18345 120930 109840 31698 3502.4 13626 22369 19889 59518 6746.8 100720 76135 2132.1 16292 19417 15368 59144 181550 92067 62952 51532 68234 481080 14990 53204 34770 61068 75709 140720 27409 109430 101550 105770 77298 71687 206150 77392 209990 28935 50024 153480 25786 136250 27971 71084 44683 22375 101210 20090 28059 19353 85436 38696 41678 306970 Leu-Val 4020100 7514400 10810000 31893000 8008300 48238000 1860100 1210300 1986100 32750000 20554000 6160100 8424600 44356000 6766200 7168400 16359000 60077000 4125000 2539600 4982800 1999300 3558500 57305000 2080500 2721700 22512000 14298000 17076000 8987900 8737700 11428000 12585000 7164400 2938100 12795000 10486000 26151000 20457000 7427400 10797000 5251100 3246900 26003000 7525500 13419000 4640000 3452100 4498800 20047000 8538400 628970 7085100 6173600 5800800 7985400 1119600 37099000 6287600 1057300 17268000 4485700 4304400 14770000 16318000 38266000 12977000 15930000 8075800 35439000 11193000 17528000 7654000 3855100 4565300 4865000 4700500 6369800 20212000 42789000 6343400 3277300 3609200 3484700 24137000 6258000 28327000 15789000 4136100 11241000 4043300 15859000 10116000 952830 23893000 5229000 1704500 2748500 18034000 2671300 5059700 43169000 N-Acetyl-L-alanine 179550 300690 137220 209120 253510 95918 190300 92087 114210 560280 143030 708730 459920 388870 105870 236010 173410 304080 223430 501970 498180 166380 168760 194790 107840 247900 250080 275020 108280 88003 343470 353270 259850 109720 142970 213110 447410 644340 205010 734870 417060 507760 317370 725160 147200 369910 488170 280330 275000 283640 658590 77640 339330 180110 573150 453870 378890 376060 704550 72985 132670 178410 1431.2 339390 329140 530320 127660 290590 220740 623530 145660 69091 47760 188420 463380 161000 191980 185600 82796 40967 202340 126270 200640 211550 509480 90776 397460 241850 178890 991570 222570 79265 178940 534270 224450 206200 146580 566740 406150 522290 171060 397610 His-Ala 236700 55685 207410 430930 54790 2069500 66471 4202 22809 362850 292750 475760 1394700 1264600 30167 1277100 392360 6594000 14808 1292500 40692 11675 17031 1367600 95655 95043 361840 41940 306950 154770 411730 172830 1149200 821980 31575 60180 390380 3151500 101550 896150 205290 124610 114760 373010 152130 469100 116490 30250 288390 76035 181110 6463 139280 94760 74670 568190 17793 386390 173510 2564.9 123510 54892 47400 177630 760840 156290 57450 162970 522940 227010 130100 93091 52829 39278 121830 58826 23824 87065 130190 206690 56211 68893 167270 110450 411170 71418 117480 370510 31680 116080 65002 99450 137670 54306 171180 98938 12320 54572 208060 87674 113780 727650 Ala-Glu 186680 2567400 464160 5133100 4923200 8446800 397540 276490 207050 1062500 1423500 465690 2121500 5070700 1872700 1260800 1242100 17116000 860960 875060 1574100 289860 857000 5026600 327850 198730 1092700 2910200 1066700 833910 492690 344140 3544100 194890 208620 1482200 2479300 2048400 1233900 434880 284870 970200 292450 2675700 214830 185470 136210 728660 1010700 1036800 174250 196450 234050 54864 326900 214140 76622 1069300 1641700 35039 257060 533230 159360 1302200 1451500 3280900 2065100 255050 362710 4507700 292350 1730900 1570900 1011000 1241700 3964000 1335800 1896500 12649000 3602600 1908200 3591900 4002800 2303700 4886800 1907100 2205600 5683700 629460 1117000 150680 875910 1998000 810640 2845000 328490 749840 1026400 4442200 451750 1287400 6098700 Val-Gly 181210 299930 227360 698310 355840 198310 184900 21106 137490 339010 50466 510960 76396 252790 136560 196810 379420 858570 226640 84004 249620 138730 202340 391700 57301 197130 466980 405180 169620 245530 495530 169330 52908 280010 112280 193900 691320 1067700 254600 302130 144900 372490 39976 339260 216600 454820 131210 117890 98421 551600 149900 11464 107340 78117 201870 428490 46645 341950 169280 21188 300610 221970 33835 201150 646770 195020 128670 361770 369050 231710 445910 168720 156780 130630 64245 397300 123390 231330 326600 296700 155130 145880 308660 248890 137140 77752 117930 227020 426260 674030 89900 136770 75431 15962 424470 163970 199520 147030 154530 283360 33126 219600 Val-Phe-Ala 52994 237070 143620 297070 297320 1642700 157250 121970 88099 324040 666540 188440 61755 1068400 67379 99307 561160 1676300 200260 27339 107640 323070 274930 884390 24810 138520 402050 901480 553340 185480 240030 257650 552650 116520 184510 531050 742010 323960 560160 309540 168010 706720 519420 1053000 208180 667740 228660 141760 1018200 491070 225770 34988 53420 371170 564170 776720 154830 1734700 412480 47609 1314200 52162 66790 1644400 775940 470350 207200 245790 435120 704890 248350 163190 120210 210460 482210 355350 118220 1059700 827160 1070600 432680 528630 905500 455150 2437500 264350 690240 2110700 171990 195380 317010 561530 562990 179670 608680 328200 279000 166040 1471800 116800 644230 3357500 Asp-Gly 59108 90328 59585 292560 315130 52800 62514 27235 57435 178500 28444 187900 137170 141770 79773 106500 89159 196720 105950 58181 6727.7 52919 37934 501430 13805 15198 69402 206070 62273 98773 98121 79565 98982 21909 44347 60637 162720 188810 52618 135920 111950 56120 32152 110370 122190 15300 39812 19618 33865 264600 38225 3268.2 122790 4633.5 64960 101310 8325.8 154530 183650 1437.5 67997 48146 11565 87746 178980 117550 66291 42769 100410 288290 70749 111550 30826 28090 50786 75710 61794 61209 76723 93595 63993 27658 47016 100410 158780 34863 37560 63217 65803 127690 28685 51679 49448 16905 95558 64735 38124 87937 92989 11343 7523.9 54271 Val-Lys 143210 460960 372240 1494000 439910 15059000 129990 91739 60865 1315800 777390 240890 3320000 1681700 312620 631560 560010 10835000 95227 53159 98937 48751 43725 4017800 204060 39791 1247900 606020 3253900 2501400 378210 2174900 1715300 343380 72994 563730 1035300 1926500 890200 299630 1571500 588480 73259 1758900 372160 223910 182620 274000 969290 509480 204770 4428.1 180880 109230 91676 423170 42331 3532500 421790 5698.2 441570 29397 77802 2675000 3494600 581620 379630 238460 217950 2432000 346840 613130 201790 93120 194030 314300 73555 431800 361500 918510 409190 217350 162690 193170 1314600 239110 637400 948530 44067 242460 65172 1179300 709420 48038 574190 278780 135500 171330 1333400 58239 510430 4677800 Leu-Tyr 303140 465630 732590 4459300 736060 9412600 399430 221780 426780 1078600 3372500 690230 1315000 5329000 628950 483420 575360 2118600 388950 554980 416720 429860 222670 2887300 595860 320190 2153900 2084400 1242700 1149700 597850 3773800 8441400 117540 543950 1284500 4403600 1305600 3463500 3563400 3011400 1278300 977700 4086600 1295900 5511300 1969300 782370 1825100 1843800 4892500 128110 4323800 2347700 1622200 3105300 275010 5765400 2353300 154230 3015300 765200 216860 5880700 6086400 6255800 1264900 3677700 2962800 17659000 2350200 2266300 784320 627310 1806300 587140 822910 1687400 1417400 1694300 1199100 714370 755330 753660 8876500 657710 2994700 2901400 1068300 1391000 1255400 1887200 7461100 174560 2212400 1553900 335630 997690 4534700 671520 1634900 14365000 Val-Met 360680 936680 729190 2695700 851630 6931200 203970 197350 293730 875290 4200900 614100 680970 3005400 673090 411510 1227100 4272900 436940 522960 305230 512000 263640 4775000 356700 231210 1740000 2216600 775810 908850 674360 2118100 2921700 408300 398580 981750 2714900 4079400 1427700 2162800 1828300 670850 571660 2485600 617220 3726300 866280 708980 770480 1166000 1940300 102910 1668700 1366400 1047300 2554800 188490 1910400 1056500 122660 1402300 615090 248400 2595000 2920700 1656100 826720 2524900 1961700 5683900 1350300 834620 656630 750420 884680 567650 636350 1052800 1030500 1317700 681070 470440 548630 704330 5301800 350780 1790400 1763800 902180 1054400 782470 1115200 2777800 196940 1441500 920360 344060 519940 2992000 592870 825800 8177100 Trp-Leu 521060 359780 649530 8200500 546150 4319800 107720 123100 272450 532930 1452800 760690 381990 1817600 503570 303740 411610 1792000 194660 322160 117290 232370 134590 1828700 230960 148510 838890 1347800 1462700 457590 190520 4031100 1505700 86130 214580 516070 2195500 89101 744280 850400 2880700 463690 365800 1758800 358130 2197800 1599900 250490 684710 932570 2318600 53507 4169200 846400 929090 1172200 147980 1439000 766500 104520 1175600 46919 162560 897690 1200900 320940 495350 2799500 1053200 4251500 1027300 391960 156540 380340 543120 172130 301290 428560 276400 323290 214340 144660 293380 400780 2624500 97503 994370 605830 466740 1084700 320700 608890 1168400 70189 909780 567050 149340 282880 1444300 217910 552360 2669100 Arg-Val 25959 31507 149150 2591400 75815 130220 94179 114780 46843 346150 235900 70177 2895.8 543350 356830 316850 230980 99647 41608 10092 96578 71007 67868 717530 41029 56860 241850 159980 63822 138560 170120 144870 101050 35265 55583 368970 146850 658900 223570 184530 101880 238150 54077 233040 217350 176660 66836 22129 355920 277190 108430 4108.5 105920 82953 88658 116910 38168 448000 182170 11984 421120 114470 26118 592670 237750 406960 146810 133050 125740 687110 58858 310990 199400 70677 120980 429800 147020 570790 495140 505370 203920 195770 425370 236160 189460 132670 376320 295590 149470 93888 72007 211340 210120 34011 214770 118190 266600 156060 224230 53575 113570 504170 Ile-Tyr 362980 567170 744590 4377400 662360 9383200 477210 225110 403760 926260 3612500 659600 1103300 5457800 690860 478170 599520 2151800 445010 522300 442270 353820 230140 2987300 488590 337690 2196900 1927000 1176100 1145400 562430 3641700 7888000 109690 527080 1222400 4292400 1318800 3280300 3432700 2866700 1283600 918410 4248200 1315900 5469000 2085100 717010 1792600 1784500 5039200 151590 4493600 2179300 1629700 3140200 257320 5658000 2116500 120160 3142900 820990 215990 5129300 6022600 5552900 1214300 3589800 2909800 18042000 2260900 2154200 762640 571470 1729700 646180 852550 1679300 1478200 1654800 1217100 631720 780930 682370 8458800 705530 2948600 2872200 1102700 1265400 1260000 1879100 8014300 291110 2159800 1676200 339020 924650 4176400 663760 1660200 14134000 Ile-Gly 102730 273270 62635 1261800 231820 1098700 17972 13271 15270 186260 115520 153790 326070 712750 114520 135940 133960 987070 28195 76275 82975 9065.9 43826 1311200 52492 23325 283140 392180 239650 160720 93608 497060 455350 47512 32343 234260 379660 531730 186410 138210 488830 143770 73731 310310 95832 228440 98298 78420 121240 269470 126250 19000 82840 87236 88634 158390 4419.5 473120 85750 2214.1 102760 114130 74719 186260 241780 783990 258020 216560 152460 1293500 63792 170090 109150 66540 135800 145650 62872 85048 472680 819450 68030 72578 60499 43457 755610 120070 520070 505580 34008 330530 83053 391450 190750 32181 311110 86750 35568 173930 747570 85514 130740 1808600 Val-Val 834960 1181700 1137400 10959000 2396300 7567900 735250 411640 760690 9122500 2258300 3052800 951170 6897200 2679800 2048300 1942300 10111000 1324800 868300 2490200 456840 1190000 13087000 310360 699650 8127500 4564800 5564500 2504100 2266900 3934000 3739300 642370 1096800 2839800 3937300 15417000 6259200 2211900 3906000 1123000 551760 6837900 2275400 3736000 1511600 1474600 1488800 7497700 2472700 146760 2766100 1934500 2037900 1924300 170060 4218200 1598200 149730 3513100 1243900 1086200 3880300 4701500 6833200 5756300 4663600 2130500 5409500 5935900 5058400 2233300 858350 1110900 1349700 1055900 1491100 4577300 8112300 1724500 932350 732760 964010 4360500 1793300 4125600 3956100 963390 5764100 1044900 4465500 1667200 288980 7126800 1309900 705080 745120 2414900 674200 1395000 10179000 Ala-Ile 235970 337810 499790 2306900 557110 13220000 69544 59154 125910 403580 611030 475070 2225400 2206800 297510 271790 652240 26128000 183130 936500 1225900 100370 118100 1117900 104890 129510 935660 781160 652830 566320 615330 858150 1241500 642070 95631 604000 690430 2298000 455860 896730 878320 283090 623950 2372900 367600 1602500 335360 333660 981710 437040 596390 85384 310040 904180 307090 1043000 115710 1062400 486470 112140 333670 237240 358320 797570 945740 540800 339270 684460 844850 2437100 372550 342120 262090 322540 532350 248110 228090 468900 712070 1076700 270840 370350 425910 411610 1664600 261640 619670 1229700 343340 395820 629410 682780 524950 257210 675780 227150 122480 155810 1407000 239910 825550 3476700 Ile-Phe 780250 696580 764910 8495600 1221700 14973000 408770 298480 463040 730960 8328900 960300 543790 6176200 892630 533530 1330800 5223900 578710 1129000 315270 510650 308160 5579500 286670 512170 2602700 1984100 818080 599800 791420 3596700 7390200 222810 552590 1824500 2579800 1749300 2105600 1896100 3052600 1143700 1815800 4665200 700400 2777500 564270 769080 949270 1474800 1283900 123470 1700400 1278400 1002800 2094400 113000 3459700 1451400 179740 2258600 327770 539380 2696200 5116600 2770400 947660 2318900 2026700 10201000 1683400 1467900 620270 762070 881000 909670 796370 1158800 1754900 2515400 1017100 729480 1104900 911650 7305300 570060 2558100 4004300 884400 1155300 1234300 2284800 6128500 196720 2807400 1031400 344200 568090 5500300 574510 1207100 13511000 Ile-Val 3941200 7361800 10501000 30219000 7614800 48130000 1976300 1310200 1945000 33619000 20259000 6396600 8379700 45211000 6607500 7266000 16183000 56106000 3976400 2585900 4764600 1866300 3490100 57228000 2051700 2703400 23089000 13609000 16251000 9343400 8977800 11848000 12377000 6729100 2918000 12606000 10674000 27216000 20651000 7610700 10839000 5265400 3138300 26802000 7990700 13458000 4817700 3492100 4377600 20234000 8714600 544290 6668700 6110400 5452300 7808500 1112800 37888000 6159400 1086400 17704000 4109600 4512100 14936000 16075000 38202000 12660000 15059000 8460700 33649000 10735000 17450000 7717700 3939700 4506700 4680800 4954200 6562100 20325000 42888000 6471600 3446800 3645200 3527700 24531000 6179600 28188000 15440000 4005600 11310000 3936400 15520000 10526000 974920 23583000 4987600 1664000 2823200 17185000 2622400 5350200 43627000 Val-Thr 286060 89320 101680 820360 152290 2364200 27160 29188 36048 527620 158850 155260 391300 512160 167720 462220 188700 2273600 51585 46119 34040 19223 24073 1325800 137810 51731 296710 335550 289930 378490 111280 342970 234630 205460 50339 62697 697900 1702200 162450 468070 397360 85341 54854 382530 202210 486390 136970 76206 167210 227180 405120 33891 313000 235640 140540 396420 54367 557860 109550 14315 153490 61339 30621 329420 425400 385540 159230 251390 287040 516290 141470 184540 134540 69561 57095 150510 32692 94540 230310 352180 128330 66820 113640 71558 276940 92782 204500 155950 61559 290260 70126 157400 88420 42451 352120 66309 43578 75141 189750 30505 66929 421560 Ile-Ala 852830 1525000 1967000 6314200 1559300 22280000 288830 267820 387730 1661500 3325000 972220 2312000 11065000 950680 1263400 2860000 24914000 627840 1228800 568350 690160 221280 6726100 902800 314490 1770000 3900700 1422900 1737500 1708200 2623200 6330700 2046800 493420 1312000 2895100 9311400 1316900 1863800 3026000 1072600 944880 3072500 625990 3701600 977240 1581500 1017000 1364900 1701600 114490 1367900 1412000 915960 2056400 152830 3078700 1020000 117310 984550 871990 264660 1679600 2377100 2636700 1581600 1943600 1850900 10797000 1064300 868480 1147900 1418200 1071900 831450 638780 1386200 2319600 3614200 990170 776800 949640 979660 5903600 777170 3200200 3408500 993900 1963100 892530 1341200 3559000 369400 2002900 865370 532050 610070 5260700 818650 1431900 12822000 Phe-Ala-Ala 12438 86660 118940 58339 79375 280980 3939.8 8501.5 7889.3 33731 27548 13143 877.18 549500 6579.7 11123 50431 202160 38072 6886.2 32920 32783 24127 78927 5258.8 17088 45867 335740 2456.5 22923 3996.1 18968 218690 8091.2 19045 49844 48140 82082 31576 19470 22882 54496 31508 42263 11549 77185 18523 45949 64621 41398 40586 9202 49093 19341 62382 38705 5865.2 67621 32181 3940 22600 12514 934.66 40869 55183 22938 32927 9203.2 34768 191100 79092 6605 27425 71074 34106 25588 14468 81208 34697 69611 39440 19975 61543 60029 264720 16409 55543 165990 38741 21687 15829 28811 111130 15050 30192 33554 18570 20388 249570 51482 145440 200710 Met-Val 163410 841170 548260 1331100 545860 2759000 117640 126390 193960 672150 2486300 634640 205410 1572500 157730 166630 817900 1227800 395730 364240 223310 486040 139290 2151900 72787 152390 995330 1981600 424610 505450 616170 979480 2051000 330400 347630 718360 1338600 979640 704050 1020600 810760 508760 425920 1611400 408340 2155800 615170 421960 425480 774180 1551000 129430 1352800 771380 760220 1022400 141580 1597800 594950 83909 1400900 598950 184340 1449400 1318500 870780 502100 1787200 1080500 3166000 830580 476220 470200 679080 394310 335770 586840 742310 690740 926430 397060 307750 346160 549320 2795200 237240 1084200 971710 668400 608970 843240 603440 1985600 105680 905290 662100 283580 304770 1922500 455190 459710 5547100 Thr-Val 1095200 2254100 1181600 12708000 1788500 5981900 692520 170380 550240 6522100 1112800 3782300 1477300 5357600 819190 1358300 4878900 13645000 977790 1120700 2005100 541410 928670 9086500 242500 629080 7317800 4651900 5255200 2503600 2894400 7500300 1718600 1609000 683300 2498300 4810600 14936000 4035000 2304900 8535700 1494300 1352700 6774100 2109900 4276900 1525700 1376300 1814700 5323800 3874300 245640 2841100 3459900 1507700 3370400 213190 9430200 1641500 232760 3681100 1820700 1552000 3392200 4582800 4509500 3016500 4309900 2422200 9154600 4627200 2507200 1247200 1436800 794150 1051400 1187000 1181400 3027700 6716800 1068800 604090 811130 913260 3769100 777860 2566700 2623900 1219200 3516000 1883700 5007400 1237400 260030 5546000 1017300 814660 697920 1943100 781810 1149000 10275000 cyclo(glu-glu) 44120 35361 38168 189400 54129 214490 54521 24376 37527 225380 54261 201470 37095 172610 22458 78327 19819 87472 33595 328270 10941 24121 37152 262070 11134 56736 53591 61773 22075 10691 37114 10690 25422 5390.1 12087 24647 23672 23044 55258 4215.6 9046.2 75583 2621.2 18363 26721 2284 5831.8 2429.2 5138.9 87062 36427 858.76 26351 859.43 33614 5509 13396 21127 109240 1293.8 15199 37309 3042.7 50368 207590 37127 113510 23166 4255.2 69571 22844 151760 27286 25481 24609 30018 33208 63255 42737 61736 59078 26745 39008 101850 139570 27963 96417 94584 167040 157410 6703.1 44468 68460 11638 194390 122260 26060 177030 96792 49984 13563 69396 P-sulfanilic acid 19294 19716000 2823400 46238 2510900 417420 2944000 5051.6 6542600 7865.2 1885800 2892.2 960810 11168000 53555 42388 166590 7521700 16387000 1585000 35603000 598880 1494900 14089 120860 142850 28959000 20926000 5080.6 9195400 4134500 219240 33414000 155780 6860400 441880 947360 326300 12688000 88276 226510 598580 517240 153550000 23302 27978 68190 79416 132860 151340 65604 28794 120250 62314 1285600 46496 35471 28029 243560 58097 1324.8 893810 21408 4593.6 641470 90827 414560 1734400 232560 6593200 22592 54704 38833000 2483300 28166000 614870 3000500 3983800 6331500 8990900 885380 98347000 3937400 35999000 2194100 14913000 1978600 487510 12964000 381430 369290 831780 15056 247550 45436000 69536 1986500 373940 168560000 734160 14576 70801 Asp-Leu 864750 38624 78871 128470 93521 955310 102890 10545 190010 872360 169620 529980 349880 1460200 18140 256820 98013 630430 62569 130390 19948 67597 24915 1760200 202270 78253 461170 101840 415920 62502 235240 385510 272330 23768 24884 492660 312310 172080 483780 287560 601150 176870 57257 504730 315990 598030 80437 530660 199650 176500 389530 22939 456390 117680 226260 947320 267940 1001100 617170 2623.3 298150 239940 152100 729970 2269200 395790 1081400 1551800 438370 1133000 481550 801940 181070 106720 191660 120760 170580 298920 143050 170700 351200 111600 356580 377130 1018200 81795 793200 449130 535090 1694100 170150 382090 149110 53174 362210 372250 138950 339000 579440 733520 138640 576430 ASP-Phe 126500 70584 42281 496730 76773 1905700 25274 10322 24900 225350 88068 150960 291100 599180 67082 121490 82718 2756500 56695 49782 31038 29802 43397 611580 75521 31119 151450 193650 84117 215720 89238 163120 118840 7726.7 25232 77710 181460 515720 88716 158570 275080 63725 31721 180330 59152 88300 53658 25784 69085 90624 187440 3947.6 107920 9008.1 30362 161200 15940 90004 178630 2593.5 47948 115240 20714 202420 726570 102940 172870 256110 108520 258640 59033 169690 44374 56835 77640 99459 93329 133770 113840 157620 99267 93791 161850 146590 463680 46739 387310 218390 90726 337870 38815 60772 97535 13502 214160 62957 48382 123720 471730 94597 66422 348260 N-Acetyltyramine 361500 24170 963620 337770 109060 284230 119800 32225 370160 15119000 130220 497800 513310 129930000 305880 19334000 82553 3109400 194110 3558300 13153000 95741 75781 573390 75319 764650 2378000 1107700 1433400 362100 826090 88769 40836000 90231 136390 1265600 168100 208030 11659000 493270 107600 217010 226080 205100 128780 44746 349050 27144 1316200 55242 126920 6056.7 11698 94851 4764300 193880 187910 5046000 611310 36456 23820 205150 315860 386620 377090 3981800 30972000 516450 30537 683960 828260 25919000 383920 271110 17089000 124920 346280 11117000 43849 546590 3372300 2824200 103010 209380 16005000 333700 6757200 2932900 1701100 467000 330850 1235300 2422700 13789000 127620 34071000 272660 70152000 79452000 541310 4452000 1379900 N-acetyl-DL-tryptophan 13537 93998 308300 243560 321480 84718 561190 1947800 118170 232000 234210 365310 205220 200820 54305 140260 170350 216620 337550 961830 891410 129110 69830 86390 296230 337600 951830 306360 309730 100800 142440 6081600 146140 43177 337530 100480 818540 59356 380560 285840 6030500 1498200 326860 830310 331740 1252500 36282000 73781 782190 578550 1247700 13038 393290 155290 333930 728260 324530 702320 984570 134360 559970 59079 845.9 613900 333720 702590 53599 386070 205130 261780 412340 625620 58299 63503 279640 125540 54304 269630 207890 211660 184430 304790 334960 208540 395950 109630 355820 258870 74308 684960 932220 85599 242100 4349100 107980 178550 77205 298360 163080 2086000 1544400 579110 N-glutarylglycine 9226.3 284790 248530 89183 416310 46952 370970 341760 82537 54896 225850 284010 257230 55588 62585 31765 538790 176170 468550 188750 105150 640030 315670 90373 23820 173460 85861 339230 52609 125530 291860 276130 19834 178150 182270 369590 88023 583730 40374 415340 251010 142680 265610 170830 29475 170050 71411 159020 193070 156540 472940 108390 69104 34043 204860 490180 131300 33393 64065 71383 19839 262280 40257 71337 232430 236010 101930 99255 240100 115170 119190 57662 223410 276320 72145 400200 197400 127430 310880 29108 138210 247080 390320 139570 154630 179370 265140 286140 331650 170860 322380 83025 202670 71850 287830 114790 409320 120190 151700 307240 103920 47505 Tyr-Val 247360 421450 368060 1891900 339990 3159700 56372 111700 153730 765470 386080 369150 197380 7458300 86041 400440 344330 1277700 274560 258360 152730 240230 153530 2348100 185420 101890 794460 1346900 700680 1101900 264190 1770600 1987200 72407 227100 631640 2744000 679610 625350 1162800 1944800 293330 540250 1395400 444100 2267200 878480 441250 749840 514430 1947100 64003 1299400 1711700 858920 1808900 118040 1895100 606760 109700 307620 570100 136580 1292400 1183300 547290 728460 1760300 1283600 11311000 816960 626910 395100 443850 1106900 190940 322560 620910 448490 795030 561250 238610 377970 562390 2393500 150880 917500 1020500 413980 663500 662970 611960 1856500 194790 636730 466460 157360 262970 2348100 396710 1275400 4033900 Serine alanine 268640 135090 189930 972230 131210 4705000 33364 23313 32613 192040 329940 121680 360540 948680 63373 307970 313920 7340600 61411 107090 88842 71649 7833.8 1738600 215180 43341 213500 400710 226180 307720 187370 331740 542380 132100 51415 146560 609920 1186100 151530 373130 362760 131340 79943 393100 50166 371000 122040 91042 212930 159280 247230 5669 172710 79955 87793 301060 23247 738120 191920 3145.1 111630 117650 10768 382160 511650 170750 103130 446560 309950 1586400 103290 106570 100590 171640 291570 132510 121040 326440 193630 245420 217040 95427 230740 159300 1238100 72694 345300 320310 138760 291810 45051 112540 192720 160060 201750 72999 84078 56652 706790 164130 149710 843300 Gln-Gln 1715900 240070 153730 682560 280720 314100 78661 95563 133230 194510 316410 191030 90411 504020 243250 168030 248830 505570 94803 133620 76206 62509 164120 701160 230000 93690 294280 765180 224370 368680 137910 555080 727330 36863 167500 304980 554890 435300 475700 560790 514020 323590 296910 1586100 120780 495070 241410 184800 739940 384620 194290 349.51 200200 194380 112190 558340 38233 515030 517660 16178 283110 87380 26134 387730 461780 421490 226800 661230 651580 526530 174540 448710 204050 167760 679430 343750 184740 500900 354400 527260 423740 241830 534190 301090 818870 189410 485310 864890 114730 464670 255330 296970 403820 187610 621910 172350 137440 196630 582640 234870 609700 1275500 Tyr-Trp 42366 47600 40457 387970 65848 520410 8983.4 4031.5 5696.7 13406 31463 17084 42008 153620 29566 30339 63132 129660 35437 33864 28213 9745.2 11736 62943 17446 18616 77902 120590 44507 91388 53596 840940 140070 12935 30649 10577 436010 62836 119850 186960 670450 84220 20268 425490 66181 186900 30399 55676 203560 53082 289170 14045 230990 43702 41332 126210 11150 215950 70593 3241.6 148120 33298 4782.4 143840 208980 74433 141560 88236 102640 710100 63166 55894 28334 30340 101740 45340 42958 54875 50087 64885 27549 5671.5 37230 31612 427960 26303 59258 98705 42027 61435 48354 114970 95634 36171 111740 48356 27443 47752 183020 21328 135320 221950 Asn-Val 1801800 243490 552610 3269400 555300 2781300 255350 93808 222620 1557100 1197700 2054700 918390 2241100 615370 2082900 1369800 9913200 296880 531620 184470 303010 191750 4421700 364470 196030 1251100 597250 808800 338230 625500 667520 444400 821990 161210 398790 621910 4034700 1209000 430330 649320 349140 157130 1117500 628500 987220 333500 139530 285460 810650 367600 59364 357290 210640 259740 432470 51444 2617400 620870 88345 908590 248020 83172 706420 1502900 1259100 951250 1010700 319860 2012100 549410 908940 583860 279230 329880 429850 412780 1473800 597660 774280 1138600 389000 989320 586140 841350 279970 1134000 1772200 425890 1225800 216000 426350 280500 64450 1234200 442170 291570 328510 1361700 194960 284720 1705400 ?-Glu-Gln 237160 507230 270960 1647400 523430 1879800 151560 110090 93146 637790 671750 297670 1247900 1061400 657970 372260 1061300 7516800 185050 568970 485070 172570 397870 2093700 254230 151260 523550 1101400 353390 693480 438600 353150 344330 96056 108400 331690 621960 3189400 797230 272410 407510 732860 89225 605080 277090 264430 108830 74588 228660 776320 158000 4395.4 137740 30762 181380 176810 24573 407980 641910 3856.3 268290 295550 57860 512660 1229100 933090 753360 336040 288050 1041600 112320 765940 177190 422280 343440 703940 402200 380910 733200 611860 609720 645930 845540 570360 1053000 606970 558450 949070 294280 981030 30197 313500 301260 74232 798670 295150 270150 422770 703090 252730 165450 995370 Asn-Glu 50241 187370 130820 824550 254510 102970 4494.2 9798.1 49263 10400 104830 13203 311300 247900 195130 49883 74777 263960 27376 83860 45874 8134 49112 270220 108640 7373.1 105130 662550 31913 112140 47598 99358 153340 22768 24522 70812 557590 109780 83441 46144 148530 105820 13403 163530 19249 37521 52653 34143 46490 90699 89293 3894.4 59762 4205.2 50781 82578 8981.1 157800 79168 2687 19431 75291 15767 75363 208910 265370 286590 227630 148930 497120 62894 132330 63623 75952 105960 118740 98201 107430 344230 237100 135670 233000 234990 114000 494200 197670 65987 396850 73863 853350 22200 67385 162330 34891 180980 17935 37558 62601 281360 85456 91209 437670 Trp-Ala 92030 213830 108150 535030 179810 1631900 28047 19979 41843 174460 219160 124980 51598 1274800 45207 56210 209740 570030 120940 96446 120130 99521 61290 357550 54636 41314 195660 525200 19837 187740 3951.5 729030 437400 5514 68118 137450 356420 201450 156350 216540 784210 195130 165610 717290 103790 966970 330060 166380 254380 184890 416840 13049 309680 477680 343470 357880 46263 1196300 198960 22844 112370 215540 3924.8 188520 287970 162090 125340 514090 251930 3603700 201280 132980 124440 202660 318530 89369 142640 205360 234540 303910 172820 136280 335500 245100 762420 131250 223110 271480 163250 280390 211480 136370 477750 77893 217310 141540 48876 91009 903850 185670 452720 827300 Val-Gln 588340 239130 72022 817510 207420 1399800 27597 38994 48187 272670 775760 254260 204480 762600 187370 637500 201110 3020000 60509 193280 48409 268950 219710 1265500 683620 45011 564630 559140 491130 477260 170490 1675400 875010 75411 50296 155100 1298700 1383500 279210 534430 1702300 203200 201940 947180 267090 1393700 436760 159650 464010 254710 595250 16843 926570 762940 137250 977780 39195 1056000 423000 23069 241000 63824 74715 470050 1268100 171830 181750 769270 617170 2432400 249100 343450 81142 102020 228950 185000 86527 187760 109130 157080 197280 75470 205220 200970 1703100 53973 320620 241610 133120 374400 288270 333330 273670 31918 346590 148880 552370 101540 610990 136040 340300 511550 Val-Asn 136760 276580 75383 1188800 237250 2632700 71640 55276 44297 159820 289040 97152 193420 194260 117540 316100 222120 1534700 66212 77207 38086 36288 54879 1804600 381100 63311 388300 600580 502020 435670 116010 401470 520440 18390 57028 218650 740260 867350 265490 438420 514540 173690 81477 609470 133330 515990 130190 222200 247810 221540 360210 10580 423290 208680 97059 489330 32132 1012900 239690 6937.6 197730 36597 40398 372560 833320 783370 123010 451560 338900 1582000 154640 300540 129480 153140 88560 436380 88160 161360 608690 411390 185910 190730 279370 100660 807370 117250 333620 594960 101870 349410 103100 197780 470640 39397 626740 107860 84958 51186 386650 99229 174560 1905000 Thr-Pro 1990200 1165200 67386 3196500 2067800 4003100 717120 80789 144650 2345100 103150 3539900 1742600 4033800 240590 1280200 1831400 14552000 1689100 2143800 1006000 213760 958900 4627300 134280 518050 2695000 276670 2618700 429580 1579400 1233300 535560 300870 110640 578200 2679200 4832300 1250100 1368800 1461000 2014400 205760 1951300 1453000 1677800 549940 164300 593760 1945000 1301700 9 672040 172660 834380 793870 376310 5834700 1362500 9 1122400 964410 107370 1366700 4018100 999930 505570 2329700 530030 3072100 1067400 803920 411150 707890 285210 2522300 1346800 1222500 1108700 1206900 756130 713480 2661500 1838500 2081200 961390 483150 1037400 1320800 324150 235730 541590 332370 329950 1664800 600420 1024100 729070 700130 1465500 289310 1049600 Asn-Ala 28141 764230 477310 234590 1080700 165970 1605600 624350 63870 168700 66584 1580400 154900 643840 273900 550990 1872700 1935900 1428400 6131 189370 1176300 1050200 625960 14798 481980 768100 1485900 87795 256320 2604200 177970 178580 249510 380020 232630 4851200 2529200 305810 2891400 175630 517560 455350 1539000 59706 341910 676590 544810 123960 2192300 223850 45542 34155 140150 196270 1721400 127120 108850 808620 20635 201100 393440 77279 633390 2151000 61404 56063 1165800 471850 1910400 377470 151650 578410 572780 409600 938420 356420 806620 1290200 366380 367370 494130 784450 889280 1355600 713750 739580 694060 1184300 504080 975170 863200 42531 35837 1354700 120160 1188900 1923100 5014000 653800 1618500 538040 Thr-Trp 12470 14367 5310.4 62582 18716 97023 6889.9 506.52 11867 21257 24326 19365 28873 179960 16255 15935 46273 67872 13721 5930.7 24372 8728.1 16249 123210 8129.7 7158.5 122440 32131 38478 31889 13778 324060 69884 2228.4 12520 71922 44127 37458 208530 29316 247900 40604 18382 217480 69978 160780 116680 22460 127130 98101 124970 3056.9 501840 16834 59002 38753 3676.7 152670 87022 3131.3 120060 34389 3860.7 339130 277160 129400 79011 154860 23330 252030 105290 127010 16522 10003 15021 11268 17124 21846 26920 106530 47157 12214 12798 11275 104330 15004 119020 56206 3429.6 42518 41887 79854 124690 11376 125570 32510 11857 39309 59579 5295.5 19726 249240 Asn-Asp 12494 41318 109180 810540 92790 31596 11327 27451 19137 56344 51881 19937 158260 477460 112630 18867 37855 122130 44714 98978 26935 27846 39018 228730 172800 10001 33301 491980 88338 230060 68658 85374 100230 15567 16929 13000 420530 98062 60126 104260 224990 72883 13445 132650 10254 15051 50478 22317 68549 82338 15622 1611 39299 4823 9983.2 89989 3298.8 108360 142040 553.28 15847 132430 10186 29629 140700 208610 132660 48072 238050 249630 8647.1 70811 88595 44988 70402 88427 60442 117460 191180 160510 156600 165540 190730 193020 219070 55458 136270 302310 57447 243390 9818 49198 38893 16208 169750 52744 33363 28611 149130 48574 50843 368470 Asn-Gly 1864.1 251010 269410 77637 375080 39681 357520 314480 63595 77982 208660 282720 260090 74416 70859 28129 456730 174790 471200 198020 100210 605820 348150 138270 17209 164190 74980 355510 70132 147680 284900 270160 19163 155310 158170 355530 101920 497890 39710 382310 252950 147640 279850 193930 13907 174650 64187 127570 210300 167150 424880 112370 90955 27773 156480 516280 102510 32073 64731 52295 30422 241750 55421 85216 265240 249130 80087 74126 269880 125050 115860 39404 237630 233580 66184 377750 181520 138680 323020 19188 113770 229800 379850 145830 157160 186590 291150 266570 297770 152320 292620 76091 186760 35605 293740 96305 425170 137000 129980 297080 120480 42285 Asn-Lys 32670 125900 176640 341350 58326 213450 31321 32294 45040 97509 287570 55056 44195 437210 45264 66857 99680 153420 37820 26242 32506 36702 8987.4 386390 259140 7059.9 247620 219640 283950 589910 82982 585630 365510 32347 35535 326760 1101600 221160 202460 145060 738740 175010 17408 417620 24048 78280 87561 42604 255900 161950 62871 644.27 208030 34473 52822 270520 14036 556330 219880 1604.8 192040 20216 7959.6 373600 393030 171740 329490 165330 269410 645460 180120 218250 62692 63685 129790 62499 48699 215620 195170 197250 160950 99707 103810 118920 381750 79932 175720 289860 36564 288140 13190 175800 251200 28114 293490 132200 29522 115970 344280 66627 106790 1321400 Asn-Pro 3660100 509390 72482 892210 575290 4378700 175710 87442 180840 825200 154220 1057400 668010 1387900 124930 598420 457270 6392500 316770 902980 448180 84251 511520 1085200 325500 244790 1301300 194570 631100 576930 303890 688080 476030 191520 194110 249520 2184600 970630 849650 197030 1002100 624960 47591 661050 234660 405930 616060 82270 407080 545770 882600 9678.3 874250 95235 487070 295320 136280 1033800 537350 7106.8 269550 380190 41747 588900 1061900 801190 1086000 2444300 352350 2293700 322730 618770 301820 271890 330270 498960 272250 515210 1151900 955910 334160 807500 1095900 989830 638060 521060 361760 817770 230730 286580 87482 204310 259960 87772 949900 182460 441890 466600 473530 659650 326800 1451100 Hexanoyl Glycine 3851.2 11334 12746 11011 73551 3675 51447 152990 2407.3 1370.3 64490 9 9 12796 25135 2490.4 491620 9788.8 3541.9 6085.6 3466.8 199740 308010 5846.3 731120 7416.5 50199 81592 1096.5 7534.5 3558.2 29649 9 2189.3 2595.4 7472.9 17202 40773 536.55 63914 31514 12896 1650.7 90117 792.01 3308.7 5383.4 133780 1160000 3816 9952.1 2412.1 4931.8 3775 12311 4638.2 13527 2600.8 915.55 10230 6762.7 4709.4 1508.4 9674.2 11836 3017.3 655.58 9 790.63 8206 1858.5 3832.3 9 13192 1758.9 518870 15445 24719 43653 37509 3194.8 77297 3966.5 5316.7 5192.1 4826.7 45478 2897.1 5056.9 29729 3747.6 8039.2 24019 5827.9 3646.8 1877.1 395570 20727 5235.2 1626.1 2686.6 15296 L-Saccharopine 545340 904470 353840 668790 814450 1191100 521190 4759700 379830 798680 734050 926680 2440100 860490 844280 535300 847830 1355900 1436300 5037200 226770 1519600 1791800 875980 181400 457860 573360 3329500 266780 512730 999470 312840 475210 510090 626760 198900 704640 708430 542050 448120 571170 736430 915880 741020 802840 510690 417960 4242200 384070 944330 774580 326450 394980 68793 1153900 686480 561250 1126500 515180 972670 101820 355360 710210 522410 930710 715630 575000 846970 818880 1124300 220810 1446300 316780 980010 471220 2113000 1281400 1316600 936910 1404500 945960 1100000 891970 754560 482430 1948500 561830 538670 1168300 1334900 665340 555410 1194300 552310 1226500 4370400 1838300 533290 754370 954890 277270 316300 N-Phenylacetylglycine 82909 117460 88299 10744 79518 18743 105660 69815 19873 365510 183780 2274000 328900 57467 46873 59356 74156 97066 143280 2521200 83141 33446 151940 206590 77534 90355 153300 540300 90104 154370 109910 565760 69296 19038 65064 72103 446430 180320 20905 1635000 592820 75062 23774 239080 94233 260950 85993 153060 24446 82323 409620 3035.9 192990 470710 131910 138100 72757 122300 176860 15734 3344500 155630 283980 119960 232000 116290 21462 165080 121760 155670 66965 42483 68976 232860 119450 60994 141890 82807 99378 80152 38371 115270 67709 63836 142160 124690 62109 71388 61609 153770 131820 70125 33411 114880 49756 26209 189350 69475 83481 243970 53751 58895 N-(2-Methylbenzoyl)glycine 82909 117460 88299 10744 79518 18743 105660 69815 19873 365510 183780 2274000 328900 57467 46873 59356 74156 97066 143280 2521200 83141 33446 151940 206590 77534 90355 153300 540300 90104 154370 109910 565760 69296 19038 65064 72103 446430 180320 20905 1635000 592820 75062 23774 239080 94233 260950 85993 153060 24446 82323 409620 3035.9 192990 470710 131910 138100 72757 122300 176860 15734 3344500 155630 283980 119960 232000 116290 21462 165080 121760 155670 66965 42483 68976 232860 119450 60994 141890 82807 99378 80152 38371 115270 67709 63836 142160 124690 62109 71388 61609 153770 131820 70125 33411 114880 49756 26209 189350 69475 83481 243970 53751 58895 3-(pyrazol-1-yl) -L-alanine 4903900 1243900 1495700 628530 713280 2497600 1635700 110120 1092600 5566600 457010 7646300 6569100 1203500 1542500 2025600 1172400 4891400 216660 8860600 1010400 580760 586640 2040400 961680 510120 2945200 837740 1338000 1221500 915660 2184100 1688000 581850 718380 410290 4129100 5115300 1145700 7467100 2298300 3206600 534250 1424100 4303000 5051500 1833400 672000 793220 1819300 3826900 57091 2273300 3011500 3353900 5073200 3490600 5056800 2297000 386170 1989900 1688800 1618700 991650 2744500 5879200 421400 1000400 2882900 4240400 1817800 669770 782800 2834600 397990 1404900 1876100 593420 1247900 997800 644390 1044100 1523300 2084900 5969900 767990 1417400 1215600 2767000 5994400 1495500 446540 773390 962340 2391200 2750300 968710 2357700 874100 3519500 605980 899360 4-Methylhippuric Acid 13756 84837 11226 11927 49155 12431 19289 3872.3 9 9 9 9 9 64764 23933 9 48653 63685 59472 9 9 27215 95075 9 9 88888 44619 9 9 44240 31649 14397 14426 9 47763 39108 9 103420 33739 9 9 9 177040 154130 9 9 9 332620 39534 9 9 9 9 9 9 9 9 26214 9 9 9 34740 9 9 9 9 9 9 9 9 113630 9 155270 123640 49030 73371 53068 22068 149470 43328 84213 527570 84996 52981 9 9 9098.2 114220 143200 9 76078 260970 9 9 39544 39136 109490 9721.4 9 24217 9 30086 N-Palmitoylglycine 907850 417440 1202900 3599500 602900 481850 721740 660190 436440 290030 1159800 1447700 336740 514700 595090 482040 350480 495560 504680 723210 1560100 351300 853140 491350 393390 495250 370810 908090 634350 1404300 490140 1033200 266100 367920 869520 504530 7162400 974610 778000 3032300 792240 1738200 3467000 1022900 1488300 3835900 335370 819970 278660 2270700 1672700 271180 947610 519460 1482400 2483100 544240 894850 1085600 419820 444220 335600 626590 1711800 531100 519730 585840 598690 3821100 410890 494150 562630 275450 368430 814360 805380 2030200 398540 339790 424070 630830 348320 755260 811750 782110 1032300 1279200 369890 317110 401100 1551900 313580 373910 1283900 473990 954330 384220 527490 356790 827360 340250 600380 Allantoic acid 3467.2 286150 62687 122580 619020 28155 86695 20624 73915 82984 121950 63451 287920 144080 134980 29215 159200 248970 182230 224830 34214 102820 29400 442920 9 127980 69968 25197 13067 24045 822410 80805 121740 14388 89628 235980 216380 353140 91310 201200 68295 269780 854280 485530 35900 1090700 104920 170760 172420 110050 2616700 299190 1675.7 133180 16293 609780 21194 45318 441500 19636 15309 557120 89128 498740 132950 19285 72045 61460 182860 169370 97797 379830 246810 71054 334370 120630 195870 787250 688980 35220 59205 1387300 1044200 351990 372330 238390 118190 104630 192030 41724 650300 101370 13776 96011 374730 99627 128260 126080 371650 46671 107140 94650 N-Arachidonoyl-L-Alanine 9113.7 2090.6 13086 103720 8035.8 5983.5 7774.3 659.26 5456.5 6073.8 42407 138770 8415.2 3129.1 11398 4389.6 3646.9 10271 2618.1 116410 10619 4092.4 8919.2 9894.4 79060 13109 25115 8274.9 2762 3793.5 8604.5 731.38 1048.7 3450.8 5722 3328 9880.9 6611.3 9243.8 3311.3 1774.5 57406 828.99 10502 3066.6 8980.8 8860.1 707.85 5174.6 1981 6336 100.78 67053 14928 56795 6862.7 15440 24996 15551 1418.5 9528.5 8577.4 43351 141150 18385 10812 222.14 16505 4409.6 8527.5 12176 291.33 1458.3 1004.6 14914 18816 4478.9 3028.8 917.8 1627.7 2727.9 589.37 3573.7 771.6 19987 1220.8 9704.4 894.29 685.45 8472.8 1869.2 4797.7 12788 6197.5 2285.8 3573.6 692.88 8498.9 11442 3948.5 3080.4 10742 Acetylvaline 154170 195480 233310 544310 297480 289570 387160 804090 240990 3610100 192980 1389400 779790 244090 186240 347630 348700 1354100 383540 3038800 6061200 425300 382120 370960 172890 326120 775950 887880 419860 106520 154290 8819200 527950 79509 221310 185990 2375600 838250 143960 2000000 9768100 5373400 69472 6702500 694370 1282100 463490 281630 221050 1112200 1875800 24635 2396600 596200 1212200 409890 857990 746080 2432900 125460 287440 219730 763570 3403300 1154500 268270 47883 217300 202040 574720 195750 245980 116610 433060 760400 374520 62473 115030 224470 83788 76959 206500 177100 117370 666750 190080 288130 247920 69600 2544600 1242100 40075 188260 821760 118750 378980 174880 177430 353500 1356900 738330 1324400 Val-Pro-Leu 7352.1 554950 99887 240460 411330 35366 223920 284350 9162.2 39826 16162 410690 9385.8 33875 757370 5020 123440 8386.2 133310 8946.5 911800 324040 461850 25966 47493 235720 72459 1052200 117000 395340 45653 75898 14157 178370 296340 28608 920270 652260 40911 1144000 112880 499640 576990 597980 173250 259530 9 595600 573380 78860 99331 619950 97308 300730 75920 746060 280780 180400 9 107430 294330 82916 799120 177900 19766 100940 126740 195250 429290 63820 90634 178500 319860 219070 14366 248790 487590 51534 283720 111460 29110 204270 423480 108310 9 255850 9 131860 53764 9 153250 15273 36224 9 299460 54870 180430 9 9 9 24352 203680 N-Acetyl-L-tryptophan 4772.2 22238 75284 143420 153290 64322 166090 488110 42954 82240 16114 108250 91126 181930 12795 28389 71530 109350 149520 717410 664080 37435 45448 30117 5638.3 98427 181060 113370 73945 55837 54956 1784900 93039 3102.3 134140 102560 238280 27534 308840 57243 1406200 229550 53452 263450 130560 189040 7457000 16412 226520 227520 329090 8929.5 87132 5248.3 112760 106350 28904 285200 420970 2738 27935 82966 24826 142790 218110 144020 43370 101260 86155 131040 175190 126900 34624 65511 157520 51886 57277 91311 91364 139820 245680 202450 212910 177840 219180 53711 297620 231900 55321 409770 475400 58064 116390 1901000 31239 106880 49124 110260 99799 2804000 681490 191980 3-(2-Naphthyl)-L-alanine 119640 94577 227410 133160 118040 113440 75037 147340 88562 167970 156610 110370 137570 129510 152050 111800 205870 91368 139470 104400 92019 206150 168170 148600 158820 141820 103550 75528 130660 104360 124380 105530 139900 118680 110730 118670 68428 73662 93719 86101 290320 92048 302260 91281 81555 101770 118820 64038 131510 117460 137490 105230 79266 107190 65834 135740 108670 96299 136530 152710 119730 51679 136650 92334 98252 122380 133250 104620 124740 120060 143430 82503 110040 98739 122910 88519 88898 141860 78722 72320 78413 128900 110190 116780 175490 136450 121810 126250 90267 95841 105750 133180 142100 114030 175410 115840 126270 103940 81311 97122 308870 91820 3-Methylaspartate 6016500 24147000 12625000 4558000 14129000 1398500 12678000 13395000 4519700 6535500 1194500 11295000 11601000 1878900 12052000 2761500 33569000 7722800 24306000 72118000 12269000 23146000 28323000 5248100 1749800 9284100 7430200 13375000 4820800 8462700 13934000 7806600 2922400 20961000 12672000 5803800 14463000 27756000 6056300 37875000 6892500 11834000 23153000 11189000 11045000 33282000 8310300 14224000 6694800 13270000 17927000 25367000 9994700 25545000 18380000 35508000 18003000 1730700 5313700 33072000 586750 5551100 20450000 4693400 13556000 2468100 6276500 13399000 16234000 940260 14657000 4431600 12548000 30424000 1003100 29509000 20338000 5298100 18470000 1716200 7565900 11915000 15314000 11184000 3766200 10973000 2318600 5862400 23136000 10898000 22025000 6786700 4082100 2606900 22114000 14322000 26805000 4792100 3918100 14702000 3674400 1639900 DL-O-tyrosine 1619500 1295400 1790000 2243600 1034800 1435800 1259100 802180 1097700 2301400 639800 3324600 897400 1037000 717830 1478800 1609100 2591600 1179300 5604500 2267900 1052100 1399600 2631700 386160 1093200 2786900 2199700 1520700 1172700 800820 4853100 1148300 62012 803490 650500 3220900 3405800 1322900 5780200 5639200 3088200 487080 3816500 2455900 4887700 1085800 1195600 833120 2488400 4080700 279760 1866900 1871700 2791300 3162100 2161700 3132500 3650500 721200 1710900 2740600 1874200 2968500 3390100 2527100 986090 3225900 2156100 2835900 2343400 1247200 601440 2108100 1624200 1291000 1073600 547150 1074500 925860 746210 911620 1365600 908900 2196700 754930 683690 899740 1535000 1946400 868780 591040 443670 538380 1413200 1136200 921800 2017400 794590 1404400 973210 2022900 N-Myristoylglycine 911830 79020 242180 488130 109840 89734 86848 72161 129060 62087 162030 542220 152120 156270 106830 202340 133070 320650 83937 186450 655910 108460 171480 670700 482540 244390 99197 424630 239030 213480 139900 115520 277050 119220 237220 1847000 1735100 400060 362490 379520 117030 1815500 75562 140100 547750 518340 318480 174170 116650 332470 751950 54479 406100 464840 1138500 88339 359160 1639200 603270 93992 874570 114930 378510 1022200 156800 320520 107660 793780 687630 1602000 261210 252850 28590 77593 486200 234070 86862 69624 76308 227310 91995 100460 153820 103480 1104900 204870 1202300 161150 57782 89162 726990 131690 516960 1044900 49388 278380 56697 248690 548170 93967 380890 108820 Daidzein 47877 6294 38441 27768 27539 37837 36122 39021 50025 46702 66395 58148 75452 29371 33724 34182 39176 18088 28218 39804 34276 49206 38733 40313 89174 46752 33691 52064 37815 35082 37833 31285 75870 46926 62268 58977 36266 63268 46168 37828 44552 38301 34786 841940 21100 38583 72516 74806 69989 66749 43476 48109 90493 76197 68009 61981 90280 83531 106530 224260 125560 73525 166890 53655 83759 64479 119770 94552 56560 61090 55930 67931 37359 21951 59966 55419 22813 47385 30654 37776 53208 37435 30564 43318 40933 50885 50750 57865 45521 49833 63808 44913 93393 70296 876250 42683 51769 55926 83950 47043 131100 83904 4-Hydroxybenzoic Acid 126410 495210 600190 86360 1155500 1528900 165080 439140 828190 526510 4780600 4192600 871610 7984300 424160 323180 670700 1568300 232900 692520 95341 624040 510530 85987 682060 821120 2323300 347040 557320 980190 630420 1380100 1204300 551560 2003800 681550 626450 554840 5554400 541150 1367100 10126000 5074600 338900 4829200 48428 4409700 4434800 2940100 412890 278980 215680 1105000 232760 423160 508080 550690 628580 983350 179270 610100 944230 163060 986060 318520 625860 1407300 701240 685300 4206700 1789300 348950 420240 209660 1273500 739770 269380 16306000 912730 807710 3992100 997600 1188000 2561300 45419000 566320 29378000 3504100 936780 1636000 5569300 3426500 1208300 1536100 1646000 1265600 946370 1142900 1344700 1300100 3577400 5977900 3-(4-Hydroxyphenyl)-Propionic Acid 1494400 105030 4540300 856820 166520 474710 381290 40914 348100 3590300 244760 1558900 1472300 2574200 314740 1583400 115580 866050 97183 289090 434670 57903 368740 1398200 82618 3663000 6877800 395680 2393700 2873900 4532100 282270 254910 13495 672150 4377700 1060700 60451 1124100 50497 270620 939050 3627000 1374000 270010 59166 694450 20494 2422600 1481900 1174400 17451 36726 119730 111460 2627100 1055700 323760 456250 14041 146230 2285200 38350 502910 1609700 85677 1444800 395860 2067500 103110 4672300 436780 2278800 2103000 1597200 320030 924470 1424400 487940 4236100 6380400 1696500 618010 2794600 2245400 1311600 225660 5438600 2870600 1730000 1640900 1080800 59329 988960 8411.2 1530000 728840 1460300 1066300 2390300 5032800 7113200 Phthalic Acid 52096 858350 127660 143390 2978700 141190 592940 209460 120180 275100 123180 136620 204190 532060 260780 66462 2583200 553610 1117200 445220 3019500 167760 2474100 119180 35786 949110 409330 1706700 51054 1527500 1902100 1181000 482430 362950 795940 538380 329270 695030 947600 175250 1074800 121370 3628700 53976000 921350 179810 1254400 3016600 1248000 926840 1385000 96353 17469 63374 233640 1069600 31237 3586800 812180 460760 7483.7 1731200 295200 426090 1834500 459190 2421300 1521000 3220100 396430 438680 1123900 2710100 2466400 1064700 2854900 2937700 754500 2858200 1535900 1768400 1979200 4300000 2131400 871130 2098500 416770 927610 1290800 976140 652520 725880 12753000 615630 15902000 317170 2031400 121900 920140 1402700 247990 558460 2-Aminobenzenesulfonic acid 15436 16957000 2810400 58718 2770000 597600 2995900 8790 5925500 5407.3 1665900 2530.3 1013300 10500000 82706 51899 170160 7272300 13654000 1757800 29306000 508910 1466800 14937 185270 231170 23076000 21276000 4503.7 8195600 2938900 242610 30546000 145290 7271200 465920 1005100 276600 11052000 99255 260430 572160 412920 126030000 24498 16739 59934 65979 143170 165900 77505 25602 9224.5 64666 1433400 44020 32103 29054 234980 55253 8998.8 1104300 43650 3081.3 688910 71770 408230 1667400 210340 7307500 14618 40697 31775000 2050200 27500000 442280 2873600 3593400 6572300 9188100 478550 107120000 3677800 35269000 2228600 13973000 1677600 501430 11002000 328050 307620 688340 13645 262450 37304000 64609 1974900 393150 142350000 797880 7940.6 48449 3-Amino-4-Hydroxybenzoic Acid 451490 2529600 2882700 2773600 2602400 2225800 5773000 1616100 1911100 1237700 1021300 3096200 443970 1367700 2144400 1582000 4308500 1652100 3920400 514700 2776400 3479900 5585200 2199300 644640 2731300 2041900 1855500 943600 1285500 2256700 1895100 1219100 907680 2690400 1840500 342210 2841700 3266500 3237700 1833100 3861200 1107900 2867900 1498300 3602800 587920 2521400 770500 3491800 1010700 547560 974450 1028700 1308800 2152200 1687100 5327700 2068800 391940 1324100 3954300 457850 2432900 2963900 5704900 911360 1067400 1292200 2340400 2189900 2107800 3375500 3718700 274390 2672800 3046200 2548600 4340800 3293400 2393100 3477100 3315300 1964900 2196400 3587500 1868500 2633600 3281000 1630900 934900 1678400 294480 814190 2640900 1159700 2559600 1151600 2134700 1265000 420030 1861500 4-chloro-3-sulfonylaminobenzoic acid 29428 1015800 27201 11263 36525 89602 2721.2 10482 57133 165960 20863 93754 137030 70596 14425 118640 9776.3 212710 45122 121380 352970 836930 21761 459450 63468 291190 286760 238950 194430 175200 213700 365540 92353 23093 166960 1985600 319740 25389 68677 320620 434910 82438 489460 383700 812350 403570 41683 26461 242950 144860 65663 34479 557350 373110 291300 643660 179970 241040 81047 25943 150580 598500 1231200 401470 230180 73649 260660 372070 807800 252350 222120 270980 232800 158920 108260 9968.9 430380 646570 147350 766330 509000 151350 182250 201390 470870 29531 273230 166070 85593 121690 213690 14767 131170 36080 226540 143880 42170 267970 42977 54471 89274 142790 AG-183 3269700 583320 1203000 257960 335190 739710 232450 753420 835470 775490 304760 1940500 625850 1119300 358380 279210 1630100 285510 621450 1321100 1353400 719850 473790 680530 783460 1541600 562070 691290 3197400 2244700 1162500 1319400 406480 397570 2591100 807250 2024200 6561900 1701600 4369000 1547300 7259300 8790200 1861800 997570 2196400 36346000 265070 2590400 905440 1420400 289870 394910 6656100 3681600 6861200 546730 5121600 787990 636520 3224200 4329400 6069600 3063100 2304000 4957100 855980 21439000 15019000 1489700 2182900 1771500 1504000 1041000 3127900 381860 431130 2897100 353970 2593100 2008200 1500800 3862700 2857000 1916600 3119300 2855300 2293900 453430 1194000 5970100 594970 19751000 579380 814690 3619300 300440 650310 342270 558350 4552900 745120 Terephthalic Acid 201650 1757300 510910 673920 2922600 649780 1580500 470870 728790 471740 450800 753500 393410 3210400 733510 438330 8424800 1428600 3081300 744900 8415100 926960 7061500 436450 299230 2998100 1538600 5299900 178680 3182200 6083000 1527900 1366500 269580 2391800 1245600 952930 2695800 1815600 508420 1582400 379700 4202800 56543000 1147900 405230 2349900 2790700 2898600 325070 2745300 185520 76695 128170 625530 1758200 141590 2800700 1548300 262850 97196 4681700 713210 1061000 2888700 887330 2303600 3660800 6949900 1654600 1476100 1739400 3853200 4310100 1836700 3847600 5290300 2176500 4474300 2481700 3706000 2022300 1471400 1098600 1752900 4241900 1663900 812510 2817800 2584700 1061100 2263400 27472000 1414700 26793000 578210 4221700 393510 2491600 3179900 683800 1399400 2,5-Dihydroxy Benzoic Acid 13567 3640400 23504 283840 688270 1525100 261150 20667 1848600 651310 88282 34743 256330 8788700 425920 351470 419270 532010 1105700 1081000 536820 8182000 3769300 462850 126990 1132100 1424900 191890 65601 464930 584840 174660 389060 53487 679400 799900 400590 7579.4 561260 38367 192420 291440 1389100 129970 274850 88025 130840 363590 454960 347070 287980 111310 22692 11567 2311300 69243 80412 1206200 96371 57359 80543 602910 158800 487940 422180 1338500 1472900 265620 113640 1137400 804960 161440 1600900 635260 1337400 501820 923400 2697000 2451800 506820 1290300 4251300 6591800 677540 2364500 756060 5823600 2919200 475070 3055400 1036800 2620500 402220 3821100 524170 1048600 591360 791900 3011500 2209700 724990 139640 4-Hydroxyphenylacetic acid 2312700 820900 16474000 8142900 788940 1274800 1455800 546880 347090 36429000 2566000 3348700 1741300 701040 1076500 973620 1528800 8818200 2405600 3228800 28903000 1247400 3165700 3080200 1367500 11577000 22497000 290390 3232800 1259400 3673400 1120500 11812000 1235000 3089100 9918900 1968000 3521000 1146000 2213100 1181300 13770000 873100 809650 7196500 2634300 1398200 2565200 2292500 970370 985630 456660 3144500 102180 7416400 4255000 2395400 1417500 27550000 410280 12592000 54408000 2009100 4575000 1710400 2401900 8755200 32300000 2079900 919450 9714100 89056000 12074000 1780500 4459700 1539900 1276700 2920200 997880 2026000 5626500 807440 3148400 16326000 2233900 3085200 3932100 2346300 725520 4201000 929260 4436900 1052100 28814000 1563900 264010 1631900 1106600 1099400 80442000 2712400 1254600 Enterodiol 9 9 468080 309880 33992 6122400 146590 11503 9 9 9 289990 9 4226700 665250 5464000 429480 44510000 280970 12959 736700 666920 523540 68178 45350 5003500 2104700 30773 9 88460 61236 3904100 380150 147950 1437400 2214200 37150 198380 5976500 9 3505100 3128400 554250 318950 795880 11770 6411 984510 11031000 1202500 878450 38236 9 27642 9 9 9 32677 9 9 188010 9 52067 9 9 9 9 49864 1769300 9607.9 1351500 9 9 5282000 1354700 297480 3506800 1139800 106110 5198200 14820000 20835 113880 2782600 1262000 114980 9 1504700 3649400 990500 21081000 632060 192320 9 748290 12623 61737 528470 915500 1698400 3057400 150070 4-Hydroxy-3-methoxybenzaldehyde 623990 333560 771910 124140 295610 178950 977460 183660 352290 192600 150450 1709700 182750 343330 1580600 290130 261940 290640 186120 393080 268030 347150 265710 109830 140660 159880 125580 1306300 319810 176620 198860 169500 207010 242870 122860 500820 352640 1561000 109420 472780 187560 128490 239210 197450 273790 150120 410290 1144800 113230 414510 303710 170870 233770 74764 292750 354720 97903 1381800 473340 205600 110860 216870 167610 199520 242650 426720 112630 495410 132570 698140 63350 281450 116080 235790 159190 120490 78576 336410 874420 83115 62999 472660 102610 142870 334210 374480 422450 138380 70902 382220 441660 144900 370970 115600 186530 123000 182380 348880 460850 136250 149430 44133 2-(Formylamino)Benzoic Acid 1042900 6337400 3340800 4443300 8854700 5748300 3076600 2779700 410830 2432900 848560 1480000 572290 818580 4332000 1550900 7897300 4104800 4994800 1680200 2908200 1764900 4388200 3539700 1065400 2831400 4735000 419450 7105700 1638500 3666400 2450900 2070100 3696000 1786200 3656400 2830200 4429500 777630 14190000 2686700 3647900 7142400 7167200 2680300 3983700 1054500 5630500 2191100 3926900 2632400 232610 265290 1824800 1006800 5810300 2496200 1324900 840470 182090 596590 4131600 1491100 3452300 3084300 518530 471890 938470 2888500 2877600 2143400 2671400 1352700 5262500 4052500 3968700 6002600 2428700 7044100 9928800 1216500 3736300 4627900 1778000 2046100 6707400 5188200 2471600 1134000 1109900 7692400 888210 535640 5644700 1941400 638840 2881400 303180 1067300 1939000 2570900 3320000 DL-3,4-Dihydroxyphenyl glycol 24373 295950 173640 75491 549650 38184 289420 74232 175210 96090 43040 47238 32322 406130 165250 90258 427740 195030 628220 175470 612310 527530 1321100 322460 31878 361190 132950 341910 19114 425690 259440 25322 151850 67565 429650 657810 210530 430360 183000 58316 32204 50829 271410 329730 38914 37357 84040 1078300 742450 219720 40510 3052.7 22214 8318.7 67804 489370 3064.8 153320 87424 15264 19007 626230 108370 83020 503460 141670 107200 129170 475350 118950 334900 419110 506160 541340 175370 1115500 385980 184320 276950 235830 259000 449810 961820 672760 283110 1187600 96570 483850 225040 183180 239620 229090 120030 112670 315080 64642 934860 72830 113790 207620 135160 200470 2-Methylbenzoic acid 9 9 9 9 9 18786 9 9 9 2201300 9 9 48959 8717900 9 2098500 9 254490 9 306710 4619900 17278 9 91104 9 111910 171890 9 284780 9 9 9 5344000 9 9 142990 9 9 2001500 9 9 105290 9 36696 40501 9 9 9 219440 9 9 9 9 9 1170000 9 9 1390200 9 9 9 9 9 276140 22034 921110 2872900 18604 9 153830 59874 5607600 18684 9 3255500 9 43502 1510000 9 9 515950 269980 36307 9 1974600 45456 717910 598040 167270 14833 9 213650 415160 2307300 9 4256700 9 6856400 6629400 9 398420 71633 2-(4-Hydroxyphenyl)ethanol 4541600 445300 13710000 12853000 2010100 5012600 15885000 5863600 7791700 3155100 2254000 12798000 3027300 56923000 6048500 3290500 6953000 8454400 3142500 6611700 4261800 3196500 4643100 2642400 7511900 2610400 16774000 8863200 4269700 4204500 27771000 5207500 9981500 4961700 6426000 3715600 10147000 5765400 9047100 7115500 5432200 4156500 25199000 736290 1900700 2067200 12772000 2094200 1625700 1264900 15724000 830940 1393500 2545200 5061800 2646400 2131700 12009000 8197800 1119300 3451700 5477800 3045400 3905700 3627200 4621600 7547100 14592000 15326000 6898600 11383000 6723300 1544900 11252000 12860000 432730 1172400 8746200 1424300 3821500 2135400 1034900 1725400 2013900 27087000 586350 67134000 3360400 590020 16282000 9195800 9264300 4667700 15182000 1310300 11572000 937960 2197000 22827000 18851000 10223000 2321800 2,5-Dihydroxybenzaldehyde 6955.1 134160 20270 46112 80319 59470 63892 12348 44799 135040 3467.9 22995 11348 172190 264930 52449 68727 40533 91430 51182 76079 223250 145900 24195 8250.2 90290 63048 26045 17999 20794 65775 23966 28230 19475 55213 73404 16457 1873.8 182090 23168 35820 4353.8 61458 23267 56030 11850 12418 58721 99173 24860 37713 9610.3 12717 5717.1 155140 7913.5 3439.3 61360 45843 12425 6232 178670 22426 5922.3 135260 9319.8 26143 96803 21968 26389 30873 101280 96291 139910 34978 26470 86891 78289 267940 57293 167440 109780 4828.4 10073 46440 78226 56737 34269 94951 296980 23758 95324 11439 74303 54624 22670 63670 61221 100390 211660 53568 42137 4-Hydroxybenzyl alcohol 11797 39043 40924 29058 41606 21056 129150 69874 41184 24425 9 7998.8 7669.8 27995 57600 45489 11119 21245 52083 9 41673 22360 51000 8243.1 9 80369 24669 376600 36399 34555 33486 14933 30739 20860 12578 84474 45927 121560 16896 127520 14386 34141 50391 32006 22596 71919 74603 122980 32209 25984 65660 9 14573 8826.5 16693 71556 34618 158950 16427 15612 18788 238470 37700 36756 44055 49559 43971 24359 38349 35470 105080 29109 76055 82289 32585 20537 10580 73090 16567 7234.9 32579 9798.9 22477 56300 41855 50109 48142 45344 9291 40100 15370 31052 20130 20332 11970 38651 12803 32230 656070 12512 72702 43297 Propylparaben 30346 7494.3 54997 7651.5 11943 12307 10969 23263 17628 13193 12813 26409 34664 85904 22023 28225 4409.2 14810 7691.7 16653 14511 4394.7 20216 11448 20025 38773 13210 17248 5727.1 57559 20388 138570 24441 13201 13681 17098 1774.9 10148 22215 7503.8 156710 7058.9 118670 3539.5 1102.4 6581.5 105610 3057.9 20268 8802.4 1774 6630.2 8341.1 6621.8 4397.9 2196.3 14492 15776 32307 16608 22383 12263 7513.9 7484.3 7030.6 12988 154800 67507 15742 8856.1 54535 12161 11957 9243.7 3065.2 8323 3982.3 12684 7096.1 17153 44644 8357.9 68922 14174 8574.1 18451 62520 304630 12729 32282 16778 27776 3959700 14019 56304 21084 44864 79102 367520 333380 130430 111050 Methylparaben 175950 177490 701740 75358 181370 100910 389840 223690 293400 43247 55838 94099 103790 199040 282250 166730 5721300 115940 194160 206490 75202 215270 248760 99821 5514700 138600 113770 126370 28500 155860 132940 257710 125630 57956 96894 56463 36589 173890 108180 67809 281550 44139 146910 14081 21949 17593 286120 90502 30353 65471 191300 45788 19602 22833 59674 39778 55065 51640 97313 25719 17739 145350 30234 10878 222480 62715 212190 509310 147920 127550 101210 86177 77145 213320 83967 40028 52216 96637 202110 88875 262000 131420 232080 80975 140770 50845 17169000 318920 131270 5169000 58317 121090 1376200 51360 96582 97301 94507 138850 736960 306410 160110 203450 Indole-3-Ethanol 7050.2 105500 12284 134970 320920 24469 22747 80771 45078 134910 92510 207450 8031.1 52612 64954 12452 45125 48568 42500 9252.7 73648 49812 51640 7105.3 8634.6 25646 122270 189820 41784 93855 27877 606840 15498 11292 75463 105780 89468 34844 90841 74007 608540 41651 62576 54701 81329 54193 179720 61366 120770 45481 409530 6747.6 13941 82998 79789 55280 96562 89054 248890 1641.9 27925 77378 56113 70175 21290 162020 115230 80508 118770 55302 17937 119230 45414 30048 37155 143110 101290 49336 192880 78181 93018 53515 81670 18321 72386 57950 39141 28868 18984 66547 590080 18997 41321 733080 50195 58806 185890 5633.1 38203 18007 22938 49370 2',4'-Dihydroxyacetophenone 175950 177490 701740 75358 181370 100910 389840 223690 293400 43247 55838 94099 103790 199040 282250 166730 5721300 115940 194160 206490 75202 215270 248760 99821 5514700 138600 113770 126370 28500 155860 132940 257710 125630 57956 96894 56463 36589 173890 108180 67809 281550 44139 146910 14081 21949 17593 286120 90502 30353 65471 191300 45788 19602 22833 59674 39778 55065 51640 97313 25719 17739 145350 30234 10878 222480 62715 212190 509310 147920 127550 101210 86177 77145 213320 83967 40028 52216 96637 202110 88875 262000 131420 232080 80975 140770 50845 17169000 318920 131270 5169000 58317 121090 1376200 51360 96582 97301 94507 138850 736960 306410 160110 203450 Phenylacetic Acid 9 9 9 9 9 18786 9 9 9 2201300 9 9 48959 8717900 9 2098500 9 254490 9 306710 4619900 17278 9 91104 9 111910 171890 9 284780 9 9 9 5344000 9 9 142990 9 9 2001500 9 9 105290 9 36696 40501 9 9 9 219440 9 9 9 9 9 1170000 9 9 1390200 9 9 9 9 9 276140 22034 921110 2872900 18604 9 153830 59874 5607600 18684 9 3255500 9 43502 1510000 9 9 515950 269980 36307 9 1974600 45456 717910 598040 167270 14833 9 213650 415160 2307300 9 4256700 9 6856400 6629400 9 398420 71633 4-Acetoxyphenol 12793000 95927000 104340000 84054000 112110000 35848000 156790000 74953000 69665000 29650000 39031000 96909000 9455900 19948000 79338000 44112000 169370000 36579000 140520000 13242000 86245000 115380000 192780000 56708000 10515000 72188000 47450000 64649000 44244000 33498000 65658000 64740000 20841000 94688000 76080000 41553000 15002000 101330000 77558000 136400000 56263000 132340000 32526000 101100000 33987000 134310000 15717000 85076000 15644000 131440000 28208000 14498000 25442000 45884000 46339000 72467000 83370000 145970000 73167000 24713000 74840000 89062000 62309000 68226000 77402000 195860000 17880000 35961000 33074000 41719000 56391000 75533000 59418000 115280000 5952600 95778000 72178000 58346000 110170000 74354000 61733000 74312000 105270000 32361000 38248000 88053000 30694000 52939000 99570000 32321000 24797000 35647000 3639800 13487000 79206000 38366000 66899000 34166000 56210000 20716000 8940400 56673000 Multifidol 5241.1 41795 32525 17646 61990 6894.6 44715 14714 36104 16806 10527 7287.7 2416.8 62557 30031 26105 26647 25897 72262 21888 55255 65089 96558 46739 16719 37272 16805 18933 4675 32887 25964 1414.9 20193 13581 65238 44866 17539 32115 20546 407.77 1420.8 3251.4 19125 24311 5357 5054.6 14493 68312 68256 28250 3845.9 2039.5 1429.4 3247.6 9134.1 24052 2235.5 20683 14567 5361.3 4453.8 53441 4247.3 11055 46360 22854 14386 8318.7 25023 12328 64498 42324 31565 35897 27549 78486 22097 17857 24887 22071 28616 50088 47766 74075 34183 63091 9709.3 51180 30547 23342 23827 22341 11701 20290 32099 13989 61300 8914.6 19855 16629 27036 36663 2-Acetylresorcinol 30977 8154200 494330 325820 1361800 4692000 1086900 43876 603980 757090 44213 112520 24972 621200 416830 313540 3335900 351940 1013100 1162900 187470 10290000 3435200 340590 653110 1164700 851680 107280 15959 19235 1241900 132110 334200 33869 98165 1045400 102970 11094 324040 7309.6 156770 120260 1299300 229480 157630 6614.5 34163 317340 818840 448160 103420 106850 5907.7 1089.1 1657800 88672 8111.2 59108 154310 29621 2168.7 1399400 36818 30872 733320 115760 1332800 118510 60348 449300 740720 71980 857470 1783200 589580 426330 1072800 1004800 5383600 906930 1561500 2475200 278670 1117800 401290 533360 3444400 5133000 1452700 3150900 289930 2019200 55987 200580 336070 470130 196480 326970 3548600 1320400 821460 1273800 3-Sulfocatechol 22972 9 23576 68349 9 3999800 9 9 156950 26227 1747800 9 150620 78073000 9 196420 9 1543600 18152 539650 9 9 9 238300 585690 793060 1678900 9 9 9 115930 9 955370 9 29968 3146600 9 9 3006300 9 9 143190 212740 77308 29885 9 41416 9 31580 9 50691 9 14540 9 797780 9 17207 1931300 1570200 9 11802 9 13289 99243 85399 486440 10433000 52070 13339 5887400 2333200 1401000 96778 9 2879100 9 120300 33635000 40721 141350 12398000 669170 9 9 8441200 25393 2195300 158670 1099400 39449000 156410 2404600 746620 33409 9 2465900 68952 686560 2345100 93162 513340 44725 2-(4-hydroxyphenyl) propionate 55457 2426900 14434000 20573000 3988600 16882000 12441000 409430 4854100 37443000 13279 3012500 9 44317000 8819400 6116800 1638100 10129000 376920 9 1198400 455460 9 3431800 261800 84752000 71058000 168900 9 1002600 116480000 329400 4972800 491560 639480 140450000 5046100 715530 30661000 1020000 286820 9805800 22019000 30957000 6016100 244560 9 743150 83054000 51311000 9 47966 9 9 6380.9 14407000 9 1612700 9 5718 15633 97598000 870880 3526100 49122000 9 9 2611800 4442200 9 78774000 3034 45886000 40510000 6726000 4554200 28237000 30872000 7216300 73729000 140040000 57495000 11904000 46272000 3796800 7435600 9 59779000 77112000 22348000 20007000 9367700 2766400 20758000 186020 12239000 13740000 12422000 33525000 70129000 16626000 159190000 Salicyluric acid 151620 9 162580 47681 9 9 9 9 13221 10165 669960 1701500 193720 129070 10696 2243.7 2237.8 13344 9 92107 41913 9 9 133580 1776400 9 36045 9 8997.7 9 9 9 65820 9 9 3216.6 9 9 11329 9 4208.9 9 9 9 13727 9 148690 100790 9 9 133140 9 55737 125260 145630 9 9 80213 9 4078.5 12455 9 16422 9 9 31543 9 9 9 254610 9 9 9 9 122070 9 9 137460 9 9 109810 9 8151.5 9 118970 9 693640 461280 9 2003600 9 9 11034 2208200 9 142520 9 554790 132950 14383 9 12414 Acetanilide 262440 223370 275600 185040 278740 151230 206640 245650 236250 200180 283620 227960 220510 164710 221960 228600 159650 150580 272820 132190 195730 253970 182630 206600 264600 197860 143590 134170 291880 172160 169200 220900 205380 281080 219240 123660 313820 263240 123120 468600 251000 241550 149860 275280 203980 186220 249670 247580 241270 185990 190870 212440 230220 251480 180390 241520 289620 176150 204270 284010 192180 166170 205640 214300 159000 216590 157070 198650 207070 185450 167840 205490 142970 135230 179120 164120 159320 155660 172650 165310 149700 157200 196730 182420 151770 187690 133860 174390 128170 154970 230640 107810 199160 269460 198960 211230 138760 166650 185120 134510 238600 187570 N-Acetyl-5-aminosalicylic acid 3254.8 5761 13096 49759 251700 39168 29984 5463.5 20375 16622 9 15755 39602 167210 13736 6171.7 445320 178870 194420 99427 193760 39546 264790 1844 4552.5 1410300 169070 3297.7 5673.9 261050 256410 6701500 149080 24287 420820 93977 115410 56368 354560 12408 8045000 30364 113320 320980 20508 29817 53058 4051.6 1505800 54474 28889 42274 3709.8 2180 170830 2848100 18803 66808 46999 1742.3 182620 3304.8 26279 25521 89730 56025 69957 65456 70188 75890 182940 67231 390240 1642800 111860 84108 258280 162300 266830 1697900 1392100 1860600 42672 130110 117260 621170 47155 517010 412360 178280 108690 162040 46845 69766 183100 41143 271510 34637 90689 840340 108060 80849 Gemfibrozil 60845 43989 59981 16783 46325 55026 40611 125330 50197 55207 101380 52134 54692 51739 50809 51248 57115 33167 50388 27067 44960 73099 68484 64186 52063 48328 46217 45819 61306 49637 46727 72549 58009 59867 55132 33186 66646 51458 49661 40028 70662 46414 28070 52798 51312 45895 55099 51751 39188 35106 66696 52900 66254 87758 56613 32670 54504 49027 99062 55516 61336 67854 58592 61184 76372 67622 36834 83615 65878 60430 57446 60815 55454 48144 28949 41286 49597 53846 57178 40938 35667 54002 38086 56335 78215 32276 45772 49712 51311 37462 59244 57973 64955 22796 48206 89172 51887 45160 56133 42615 23437 41978 3-(2-Hydroxyphenyl)propanoic acid 126930000 88876000 111620000 104810000 88382000 93766000 111360000 118710000 120910000 112540000 128110000 108650000 112370000 87095000 112750000 122100000 82005000 81098000 93714000 104990000 84012000 105860000 92069000 88764000 128040000 99667000 99423000 69421000 109150000 70497000 94966000 80643000 111140000 97289000 111610000 81180000 75336000 73077000 85673000 49276000 85023000 103090000 73697000 65804000 84330000 83924000 102440000 83080000 84605000 98148000 73206000 103850000 103030000 104770000 91675000 67919000 122380000 88686000 106530000 106500000 110530000 74710000 79133000 98495000 89669000 125030000 103350000 85184000 69428000 95135000 110730000 98788000 85256000 73241000 105960000 84959000 72674000 93811000 77833000 82844000 95996000 93580000 86440000 94765000 93176000 72512000 94903000 98835000 96041000 92142000 99291000 91081000 97580000 99731000 101110000 113720000 82083000 123750000 107770000 71364000 118880000 109470000 4-hydroxyisophthalic acid 18284 1686800 1301100 108890 581340 85626 904680 32879 309480 577740 13092 43338 235880 5753000 85690 501200 4568700 456350 3222500 408820 2739600 210070 802150 120340 85260 929980 448110 88143 45299 333740 774310 59224 1436800 15221 1014700 2226100 183740 124010 1219500 21904 84586 42685 226240 269570 107630 49247 24329 288790 347980 425870 38313 17667 11278 3976.2 308930 100390 3967.4 619290 90311 13256 4413.9 397990 97313 57952 507110 169890 2077400 149300 301070 799760 263110 1261400 935220 2801500 1374100 1336600 929260 1212000 1175800 992840 2019900 1581300 603640 1668100 1393000 654190 545910 662560 764080 2109700 147480 627070 766860 3495300 551940 1461100 616300 2356600 3289300 639410 2107600 1707500 3-Hydroxy-4-methoxybenzoic acid 1232200 631790 249840 88594 134310 351730 233270 20955 228610 28599 181990 606030 415530 662340 299440 1060200 322180 447180 83344 763090 87632 887040 163260 377330 1065300 264590 3425200 559940 34444 40697 232690 121650 328870 53908 162340 225980 109950 100550 1373400 81137 99111 66694 703670 44365 94294 242250 217050 228610 45792 183600 200480 18845 1285700 12045 652630 28425 24212 1217300 870210 23294 49917 170830 234210 1343400 219430 630000 137680 44556 39303 1834700 225220 46732 112810 279190 4628100 18947 76103 2089700 1056900 60627 204610 584180 140790 253890 3422300 77797 613740 4049000 174940 1237900 1718400 265170 505510 337350 52435 350430 58578 681100 5140800 240670 465690 139600 3-Methoxysalicylic Acid 23758 8256300 450280 305410 1592300 4429800 1180800 47146 581470 878710 65547 139230 17533 656840 423460 360440 3216400 310500 1107800 1270200 207120 8900300 3317300 324260 690530 1106000 879640 135570 27313 22685 1182000 159890 358870 29260 107580 1041100 96341 8056.4 352890 10718 164350 114490 1199500 230030 159740 12743 46322 309240 801870 453380 127190 93221 9868.9 1971 1439800 84934 9127.6 63279 157650 33264 4006.4 1455300 52636 39532 691900 101660 1524200 115580 58967 471770 760780 114030 914830 1855100 555130 366940 1019900 913570 4786400 880070 1483700 2516600 316040 1106300 398690 526540 3487500 5042300 1495500 3490500 283960 2096800 60700 191790 348970 447350 220160 314270 3548400 1207900 847600 1274500 4,4'-Dihydroxybenzophenone 107450 72752 115730 101300 56893 87780 99123 123670 85376 76413 112310 84140 136160 64261 103680 129280 52981 83861 63395 81363 57032 100710 70657 81838 103710 67773 69190 51513 74140 50165 83633 40134 74807 112070 61601 53093 54938 67201 63699 37544 61336 63477 40638 42798 55626 51645 67356 67417 56636 62717 46161 125500 69598 76373 71165 43570 111390 62327 82817 143520 68258 73575 35676 44353 59423 73717 84481 68280 34563 59931 66390 66200 59311 51751 63061 67874 59254 79397 66699 66061 95790 91632 63152 85665 88708 48940 105060 72698 75502 85816 62463 74135 76118 68452 87993 80930 81149 90931 102610 64632 96327 79911 Dihydrodaidzein 8259.3 3988500 10988 873450 464690 58376 353960 9 14235 8098.5 3102.3 12338 64198 38145000 199500 2564000 825790 2038400 326790 30713 41561 231070 449270 127490 57552 17279000 19704000 109690 9 633880 5852300 9 225760 58541 4827900 12378000 5443400 9 3237.3 9 9 287100 9 48172 50592 9 396210 505760 45011 133370 105470 15997 9 9 90030 9 25088 118170 3272.3 2644.7 232170 9 40156 18025 507000 139480 2435600 40701 68529 80602 10325000 9 2661500 816200 15628000 2662400 16043000 17441000 3706000 2124300 22552000 3802700 9655900 9304600 25562000 475120 21348 6917300 3844600 20740000 71754 11585000 137460 9 78331 38526 532680 1939800 2304500 9 128080 13101000 2,6-Di-tert-butyl-4-(hydroxymethyl)phenol 77907 52490 84536 76280 74941 58060 99894 96908 90681 90397 116590 109950 81938 82047 83616 99961 73827 75471 99619 90061 41818 87784 71941 67358 98107 89501 79189 53597 40296 51567 79076 38465 97203 79796 47342 37524 77307 68731 79958 40467 27081 48468 47360 59462 47909 30760 79192 81168 91910 77936 37856 91356 68993 67915 64609 28070 99888 54945 128890 79625 70209 44373 53813 78084 77559 107590 92725 67543 54697 78660 51899 85468 66471 87956 84245 61979 76425 83883 74482 72908 101380 97878 56976 79414 75409 92714 96458 79567 82362 105880 65152 65773 87098 72301 90629 73041 88233 100500 103160 88651 101000 90620 (S)-2-Amino-3-(7-chloro-1H-indol-3-yl)propionic acid 6271800 2973600 2535500 2953500 9573700 5229400 4990800 7073000 3716100 2593700 3610400 1976900 3214500 1839000 5672300 6125200 4566400 2656500 2576500 4692300 1654000 4985800 4006800 3246400 3840400 2137300 1103300 2802800 2086400 1400900 1554000 4258900 8280100 15827000 4239200 1090600 2183900 2288700 1772400 1306000 2129600 5780800 4208600 5064800 11570000 6081000 376410 10161000 3680500 4087600 256530 11052000 5690800 10063000 7111500 4130900 9467100 4518900 5556400 10365000 3844800 576870 5474600 5748200 4985900 6989600 5098100 8925200 7512900 7833400 4365900 5418600 5475600 3588100 4948700 4305100 4440800 4186800 4927000 2290200 1504500 3398300 2519300 2476700 2706200 2989700 3842100 2088700 2754300 3414100 5779000 4288900 5184900 4438200 1549000 4498800 3489900 3807200 5483300 1188800 2457300 1981000 2-Methyl-5-nitroimidazole-1-ethanol 781920 96020 104140 93838 257820 51503 154030 12454 235620 234610 324180 213920 263520 1416500 7686.3 49661 154830 289890 214390 114300 71941 60902 356380 70352 1105900 191950 229390 283170 29006 200940 134330 574050 157480 26865 144720 427680 102020 121520 311530 121150 1015000 284060 99650 199840 158050 186590 85350 169900 455470 323150 337850 1779.7 131690 116630 444440 189190 662820 5719000 389900 20125 2330000 401000 286940 232730 369740 201630 82220 127060 122630 612670 150980 62932 459900 293050 507080 205300 219630 286960 150280 413370 191230 221270 81310 183410 952640 401160 385730 336610 175650 424110 173820 191660 459760 341700 204320 82311 147790 343220 476810 188650 197890 200810 N,N'-dicyclohexylcarbodiimide 16491000 9280800 12093000 7909500 10753000 11979000 16751000 9354600 17208000 16250000 8104400 18459000 9700100 7441300 10650000 10735000 13050000 10621000 12495000 19101000 4001200 10272000 12138000 11391000 20364000 14171000 9129000 7892000 11965000 8198900 12085000 11134000 7506200 10569000 13207000 5193100 14458000 6634500 15884000 6347200 6845700 5487400 6092600 8617000 14716000 7647800 8636500 14932000 14653000 10047000 8898400 8831000 13697000 8437900 8334400 4919000 9002400 5383300 11812000 10200000 12359000 18124000 9600300 8540400 12474000 10340000 11127000 9613300 5475600 20240000 5979800 6933800 15637000 11253000 14721000 7675300 12610000 9398500 4202200 7634600 13601000 9955800 7132900 14053000 6500500 12767000 12451000 5385900 10631000 7745300 10852000 8270400 14001000 8089200 9619700 9339400 11206000 8579400 6880200 9556500 12356000 12055000 Bis(1-inositol) -3,1'-phosphate 1-phosphate 1237600 41184000 1591100 607860 1559800 25970000 1442900 122480 5892400 3119500 19069000 1748300 48900000 13710000 1572600 2630000 18178000 32076000 4982700 3450200 22118000 3523700 3967100 3196500 15158000 23500000 60469000 4974200 28068000 43617000 49895000 1071700 38057000 3814900 19313000 41818000 6616200 38609000 23235000 47949000 172020 498830 18488000 8869300 3807200 15322000 34188000 10308000 45919000 3226600 784090 662890 87801 10844000 3230400 21678000 3561200 25642000 8779600 2982200 15867000 20489000 79977 14589000 36770000 1903500 1022300 38347000 8529300 17009000 25361000 3350600 8662800 13614000 4413400 4326700 8791100 18603000 10134000 20298000 6740900 11592000 15092000 5130000 8787900 7874500 5249300 9883100 3507900 35862000 32239000 9483700 20993000 3783600 22848000 9335200 4127900 1039200 29216000 49963000 36809000 34047000 Ursodeoxycholic Acid 6701.3 11057 11997 110350 3465.8 512720 11630 27531 143300 3374300 451880 1712000 222890 2610200 15604 22305 32330 5498500 9 9 631920 3754.5 9 40288 9 1481300 4116700 41343 9585100 4047.5 494780 9701.6 522170 9 772470 37498000 26674000 36278 17244000 216400 21364 16711000 132110 42601 13047000 4101800 5211600 26553 14138 17726000 4974300 291.1 594240 33838000 4658300 158850 111660 24141000 27250000 9 16514000 8157300 1688300 24338000 5041400 1013200 3668700 7572500 3490.8 5899000 732300 11935000 2687 128310 9680800 30380 4174200 1666100 53233 308770 928890 16910 42269 4055.8 8528500 68342 6990600 206130 405830 52094000 37661 1364300 14776000 57132 27402 41969000 1148.6 4117400 703110 7454.2 82819 724680 Lithocholic acid 502360 69444000 28125000 1804500 48684000 30499000 28486000 19964000 1128100 364400 324570 283580 88568 557590 128710000 122850 33343000 10218000 57588000 518660 3224400 43770000 58876000 759630 803600 6040000 1369500 171940000 1231800 5317400 24621000 1688300 467420 11764000 15112000 373390 3416800 55183000 588300 27202000 1938300 4032100 5295600 45148000 3311900 5385700 7156900 167720000 3926800 9071700 1102300 2217600 398610 203210 678820 4844300 3352200 1162600 477620 1073000 417130 2684200 1356100 1436500 7926500 516090 2931400 151630 61233000 688980 1494100 985730 37286000 103580000 995630 173950000 22994000 5266900 74237000 29805000 3147300 34723000 29986000 14921000 2865000 50201000 293750 15433000 3902600 814060 2769700 4713600 617960 338380 94294000 1335300 72892000 222510 2403800 8838800 692050 2893700 Hyodeoxycholic acid 6701.3 11057 11997 110350 3465.8 512720 11630 27531 143300 3374300 451880 1712000 222890 2610200 15604 22305 32330 5498500 9 9 631920 3754.5 9 40288 9 1481300 4116700 41343 9585100 4047.5 494780 9701.6 522170 9 772470 37498000 26674000 36278 17244000 216400 21364 16711000 132110 42601 13047000 4101800 5211600 26553 14138 17726000 4974300 291.1 594240 33838000 4658300 158850 111660 24141000 27250000 9 16514000 8157300 1688300 24338000 5041400 1013200 3668700 7572500 3490.8 5899000 732300 11935000 2687 128310 9680800 30380 4174200 1666100 53233 308770 928890 16910 42269 4055.8 8528500 68342 6990600 206130 405830 52094000 37661 1364300 14776000 57132 27402 41969000 1148.6 4117400 703110 7454.2 82819 724680 Glycoursodeoxycholic Acid 1437800 174340 127140 6335.4 9 25048 4504.1 4080 17550 49081 15558 2802200 7125.6 47715 5390.3 2249.4 18724 83852 13492 9704.9 116640 4987.1 107810 34696 3965.5 16000 42752 3621 18938 21678 28836 62147 25794 4494.4 1053400 229930 106340 30402 61351 288030 75878 112380 4062.3 11779 45020 485070 86265 2667.7 3343.5 1218700 157600 3832.7 97006 1619700 53711 124320 7823.4 36785 4939800 1302.7 438590 140070 100390 548210 61173 31735 67398 531100 46042 79996 29403 58550 24369 87079 3549.8 28290 61639 87988 8658.4 25548 56706 2598.6 5844.1 4035 47289 4987.3 223390 64478 65703 277530 1802.7 30786 68471 1773.7 6737.2 487040 3388.5 95595 69486 107570 2948.1 124230 Glycochenodeoxycholic Acid 2533600 78502 18530 9 9 13202 9 9 9 3415.8 9 2037300 9 19118 3432.2 2028.4 3208.4 44373 2840 9 39015 2004.8 26192 9 2880.4 33950 9190 3024.8 1448.7 6305.7 9206.4 7991 7768.1 1454.8 217130 915750 35090 58449 17965 115150 15541 11761 6927.8 7478.3 6644.6 139240 863560 1162 3153.5 60278 100350 1443.4 289630 1346100 10016 60773 572.23 9278.3 396810 1441.6 423250 34461 3162.5 110980 13033 26870 9818.1 428930 52376 25438 3781.4 2181.1 4582.5 14058 4914.4 9 9 21751 2327.1 3460.4 28020 3445.5 9 8109.5 28284 8638.2 67394 19487 1726.9 8066.5 6911.1 4575.3 19350 1165.4 10511 70536 581.14 18775 14764 12715 9 80062 Chenodeoxycholic Acid 185920000 6812600 12687000 5950300 1219800 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2667.7 3343.5 1218700 157600 3832.7 97006 1619700 53711 124320 7823.4 36785 4939800 1302.7 438590 140070 100390 548210 61173 31735 67398 531100 46042 79996 29403 58550 24369 87079 3549.8 28290 61639 87988 8658.4 25548 56706 2598.6 5844.1 4035 47289 4987.3 223390 64478 65703 277530 1802.7 30786 68471 1773.7 6737.2 487040 3388.5 95595 69486 107570 2948.1 124230 Isochodeoxycholic acid 32753 422830 1052700 382840 143850 1376400 512520 486750 48633 155770 548700 1323500 45434 866760 947540 202660 1310500 2034500 170970 47780 2412800 99283 1238900 233800 120080 2057700 624920 1035300 789880 609690 1784500 959020 196970 37830 1694900 3678100 981450 1725200 2632300 1642700 984850 3092500 658890 1726100 3263200 1350900 940010 1603000 429960 2776200 4367200 38607 2753900 1866900 757000 1752600 88133 1105300 5260500 26128 4547400 293350 651880 5729600 1965600 654890 431980 2197600 1605600 1640400 1505300 494130 648910 2352900 1758400 2304600 3016400 2331300 1674500 1253300 904330 1962700 907700 1082200 2867200 1837000 3509400 638740 471220 1421500 1262500 1347600 183710 309520 1597600 4702100 109930 1596200 866840 553470 251820 2064400 Deoxycholic acid 50291000 376630000 599810000 490970000 174650000 595320000 433460000 333500000 58921000 2005900 791670 378620000 32030000 378740000 495560000 170390000 525150000 556220000 236010000 29408000 573730000 83769000 574020000 187400000 201870000 614320000 420310000 642340000 551100000 480600000 603860000 407900000 345150000 66460000 594640000 289300000 6857500 636010000 360540000 650420000 468330000 473670000 435430000 583630000 600930000 726500000 510440000 646040000 487060000 644770000 292110000 26344000 9 20187000 9 623270000 2634100 397490000 27476000 6268600 534860000 299070000 395170000 31654000 409380000 9 503360000 22387000 604660000 238760000 550430000 4252100 450190000 602090000 491660000 617330000 596110000 575210000 605470000 595350000 478530000 589030000 671370000 610630000 548040000 590440000 24479000 586940000 587860000 9 566610000 494800000 183560000 642470 547830000 39226000 210260000 491660000 544080000 517690000 291490000 585450000 Isolithocholic acid 3154500 242920000 177740000 93776000 72732000 166460000 214410000 71982000 4361400 394570 134450 23460000 2381600 7415600 392640000 8997700 357960000 157250000 149160000 4493200 225030000 87649000 291900000 8844500 5471800 191030000 82924000 506500000 56855000 209430000 248170000 145730000 11751000 63151000 393390000 6628400 10305000 437110000 15458000 486670000 187850000 121720000 164270000 361630000 107930000 103700000 127830000 428090000 164700000 399350000 33797000 24632000 240780 961180 753620 362120000 1200100 24465000 1351600 5189800 3125100 6386000 41514000 15769000 28561000 106700 167380000 4432700 522450000 3611600 154910000 1639300 105740000 380420000 14022000 425130000 372270000 155030000 279010000 244220000 100310000 252570000 165900000 177820000 64964000 371900000 1653200 153070000 175220000 4308100 106780000 83620000 949720 380860 273480000 279550 119300000 13792000 76994000 219190000 36554000 146280000 beta-Muricholic acid 539470 6525600 3477600 2417300 224030 16906000 32906000 755380 46889000 22595000 51654000 17909000 1930600 120660000 141150 4333400 4009900 76305000 116510 127190000 82288000 1125700 3347200 9843400 18988000 45772000 52913000 2162000 73640000 39284000 44323000 47213000 34986000 13913000 17509000 343690000 127000000 16887000 449600000 3804200 45330000 113040000 21228000 484820 139800000 73733000 45968000 1383700 356440 87178000 293070000 329850 13928000 136970000 81035000 40444000 51092000 104190000 357540000 280580 377040000 183620000 42254000 315220000 244640000 89383000 34287000 234700000 1678100 150970000 103890000 113350000 638930 2085200 252950000 4302500 38125000 306260000 1143600 292660 15049000 260370 1221300 290530 125290000 2682700 154880000 30551000 23379000 171140000 11996000 17521000 13677000 110010000 3514700 465100000 195860 157760000 100720000 36457000 12840000 33398000 Glycine deoxycholic acid 6632400 434670 155810 11240 8907.8 44980 30476 38869 2170.7 2845.8 1390.6 4034600 1890.4 139750 56496 2195.4 182050 224010 6803.9 2475.1 300730 8337.5 518130 47570 30147 171710 30784 219060 86359 55250 120210 153550 55631 8061 1331600 1044400 2580.4 608840 4641.5 649810 201340 59521 18971 89615 29082 1671000 332840 75221 51627 650520 150430 26667 7710.5 52269 424.18 668300 621.32 4634.8 19847 23731 8117700 98646 22500 5309.8 40586 509.44 25948 8040.9 411310 8630 145000 4706.9 47638 338390 22499 142860 161340 175410 102110 18576 29751 149410 36949 47902 62699 102410 8697.6 263570 52337 2448.9 120920 109660 2779.5 930.79 237930 7146.4 7952 247560 217810 126230 4043.1 29532 3-Epideoxycholic acid 9212600 169130000 351090000 184920000 51028000 504140000 216540000 188120000 34207000 27192000 42554000 166340000 12436000 178650000 390230000 49205000 395730000 501350000 51052000 7737800 708770000 22283000 456660000 51439000 21836000 670170000 149280000 408000000 333780000 299910000 477650000 380600000 64156000 16569000 504110000 248310000 103700000 618680000 288250000 519670000 430960000 352180000 259970000 474720000 521400000 466310000 193890000 535960000 165690000 774110000 329270000 16561000 147280000 254930000 68620000 569180000 8428000 138970000 324730000 6472800 617250000 92095000 120720000 375090000 273600000 49280000 194880000 179410000 507730000 175060000 460780000 46800000 261040000 635880000 387250000 468890000 768670000 419970000 479210000 475780000 337300000 639470000 273740000 403210000 433590000 473410000 245260000 266560000 217700000 141750000 396450000 375510000 23942000 26585000 502440000 374410000 46277000 398450000 279450000 245730000 113860000 529500000 L-Ascorbate 845180 729950 732700 661440 586720 631320 673690 700800 698830 725500 704970 670040 627810 643720 640190 1058300 615500 661340 623860 708250 659350 725590 675270 630780 694930 750020 765090 689650 715080 745300 653580 704740 773620 506370 685770 729870 771160 838590 618670 792290 800260 660250 634770 665850 613540 610570 626780 615600 686590 728490 706860 736600 745300 688230 652810 657390 672720 681000 627750 668580 751420 729440 830010 671430 685150 632370 712430 618550 606780 641720 681330 712650 668190 603570 630810 647300 622620 645350 714810 722410 613320 747470 684200 788990 768960 740390 654780 749770 734940 676690 718410 826930 676030 733150 684800 608750 739140 727820 698830 711560 674530 689860 Orotic Acid 403280 3115200 627620 1672500 23065000 528720 8773800 1826900 922680 339050 19679000 1549300 12039000 704140 842160 539030 23010000 7009300 31498000 472990 2348100 5365400 22423000 2025800 5025100 923480 808900 628190 886750 897580 3906900 1009800 165160 5246100 699610 356610 3238000 4989800 2279600 4453900 726330 11414000 3814300 4476100 641430 3449100 488110 1786000 1885600 13209000 8629400 1389100 1658000 337510 11493000 3212400 1518700 227220 4801500 1705600 45134000 1314300 795580 859970 5754800 926350 356740 115040 2541700 190060 1346300 2682400 2802400 4834500 369660 47563000 10730000 10228000 22096000 6918100 14601000 11301000 25250000 6971000 183520 17826000 822450 4902300 9485400 400760 2514000 1584100 1750900 117180 9046600 12998000 26807000 995470 2042100 1971300 7246600 1406500 Pantothenol 10565000 5744200 10370000 7466800 8536200 10178000 7748200 9000700 13591000 9984300 14781000 8995300 14076000 10641000 8370000 13265000 6770600 6871400 5156600 11293000 2044400 9050600 5420200 9215900 16800000 7172600 8237000 7305300 11418000 6051900 5815700 8752300 10657000 9222700 10969000 6938800 6511000 3796200 7955700 5793300 7708600 11134000 8874600 6587200 4650100 7640900 11265000 6043000 9652400 4713200 5478200 10557000 8091600 8859700 11153000 6997400 9126100 10763000 10884000 11433000 13728000 1681400 6518900 8365800 9064100 14490000 9391800 9031800 8420300 8500500 11669000 9371700 7523200 3952800 8241400 6341100 6593100 9153200 4880000 5216700 7081700 7471000 5299200 5796000 8051500 6639400 9721300 5095900 7209700 8124800 10063000 9679100 12808000 13088000 10357000 9750800 8578000 11841000 9591300 7456400 15965000 7959600 Riboflavin 461930 4228300 3073400 1415400 6912800 2743400 5518000 1951600 2407500 1688400 562330 1591000 331360 1834600 2962800 929820 4763600 2326700 4909200 705570 7133900 6978400 5214600 1387700 348760 2848300 2387800 2256800 2204700 5665400 2658600 1145000 1299200 686050 3202800 3806400 3742300 6602200 3346500 4215900 1015000 4375500 2681600 5979800 2137800 4599100 2295900 6140400 3694700 5084200 2942300 1224900 1497000 3276200 2825000 4774000 1841500 4374800 2661300 973130 2400200 4140800 1037900 4678500 7014600 2835700 1926200 4723000 9233200 1820500 3597000 1081800 3608300 5203200 1378000 3999600 5793400 2178900 6158800 4118500 2122100 4869000 3796100 2811000 2057800 2955500 1006300 2669100 4405200 3673500 2949500 1397300 1933300 1351900 3144300 1860700 6841100 1590700 2618600 6092200 1139500 5024600 Pantothenic acid 593740 5013500 11101000 2513000 7901000 2394700 13309000 2049200 2370800 1992800 1830400 3137900 651980 4050300 1230100 1972900 24109000 5878500 15218000 3937500 6118600 10291000 17147000 3392900 389700 8539000 4158700 4276700 6695400 1742100 21446000 3992600 6254000 5199900 4560400 6631300 5015500 13134000 9439300 9286400 3827100 8428300 11876000 8936000 9022600 13821000 5841700 3206300 8662600 17671000 9986500 4279400 2945400 5065100 5379700 10916000 15082000 10526000 8752100 2302400 6609300 10928000 1627.7 14222000 13999000 23282000 4641200 14651000 7038100 6563000 10252000 5124400 8669200 6064800 1062200 6906800 8685500 3408300 12972000 8458000 2365500 13833000 10267000 8348200 2203000 10909000 953570 6585500 12491000 6223500 15087000 4593900 5572500 2404200 12033000 4127900 11270000 4917600 1555900 24639000 787630 5079200 LPS(22:6/0:0) 158330 99520 112330 69282 76500 102770 112480 166570 185240 142270 136460 143040 170840 124310 96539 88320 108830 78290 88637 129290 44278 88197 48402 182850 202720 166510 117790 79574 72571 124580 49952 159300 104030 120150 131500 128090 53343 124320 72394 89240 121800 59088 56478 94088 112510 50789 117480 69240 122820 125000 86925 79292 157370 114420 57941 34819 138950 55550 166280 132300 135400 74671 91167 118870 93896 110750 134010 115310 50396 81366 170560 62352 133790 90556 82667 59743 78932 114060 79401 45997 66190 70726 86200 153610 108360 75642 127510 103130 110740 106840 63414 154220 74718 57608 97322 144220 162330 115410 88273 134340 132600 74760 LPE(14:0/0:0) 6640000 32780000 15710000 9430600 39352000 18877000 12933000 14672000 10844000 5595900 5062400 6085600 6044400 22795000 4183000 835610 29537000 12149000 22596000 5180000 20403000 29024000 52103000 26063000 2289400 22434000 17093000 14135000 30700000 5941900 18476000 6662100 9642200 12030000 26229000 14202000 9336800 25028000 15161000 13864000 5092200 10059000 30576000 14793000 13974000 4434200 8272400 7228900 15064000 54030000 11385000 6600000 237810 47602000 3243800 21487000 2100900 684700 6733500 6717000 2497000 25398000 24233000 26920000 7448200 3051300 14780000 21680000 77452000 1400200 10102000 28201000 14624000 21545000 9527500 58123000 52807000 57342000 49289000 24222000 26387000 20668000 24797000 10384000 21934000 11234000 24206000 27387000 8044900 34391000 20890000 18809000 10768000 5448900 27311000 2119900 34137000 3506300 39968000 9809200 10841000 9018500 LPE(0:0/20:2) 717520 55767 286860 409760 479750 331610 216340 108340 45894 49819 295250 13759 116300 1046800 49309 617680 124990 525750 54313 93850 53092 82711 248920 1066400 41849 201170 141790 139040 15639 96064 172490 29758 49674 825420 153860 2202000 15595 80708 27559 59576 10822 7315.1 43995 90463 42469 3488.7 115780 28069 13111 37986 81948 97905 10436 85336 14872 30721 115660 128620 20072 116870 5793.9 106010 128400 161310 33548 41096 6814400 74642 81064 37175 74470 28120 42940 106710 344570 148700 273650 508580 76320 128910 88732 44093 129400 93795 244300 152100 237810 95792 43878 131080 23199 92428 36015 93265 181070 10359 90025 73955 159880 39799 182810 16025 LPE(20:2/0:0) 717520 55767 286860 409760 479750 331610 216340 108340 45894 49819 295250 13759 116300 1046800 49309 617680 124990 525750 54313 93850 53092 82711 248920 1066400 41849 201170 141790 139040 15639 96064 172490 29758 49674 825420 153860 2202000 15595 80708 27559 59576 10822 7315.1 43995 90463 42469 3488.7 115780 28069 13111 37986 81948 97905 10436 85336 14872 30721 115660 128620 20072 116870 5793.9 106010 128400 161310 33548 41096 6814400 74642 81064 37175 74470 28120 42940 106710 344570 148700 273650 508580 76320 128910 88732 44093 129400 93795 244300 152100 237810 95792 43878 131080 23199 92428 36015 93265 181070 10359 90025 73955 159880 39799 182810 16025 LPE(0:0/20:3) 161100 234450 92739 98151 476090 220760 35852 21014 161300 40430 45828 2870.4 46866 51865 55477 31866 128960 37333 49523 11072 87952 48894 293590 362690 9773.6 38863 316680 45102 268130 227290 63784 1328900 250060 2378400 434650 142000 30625 746040 55854 343180 1484100 9468.1 786420 21663 121630 109370 83517 26368 8560.1 65167 1638600 84462 7032.5 739630 15315 716910 138970 26415 67782 51126 16832 161020 242340 85603 53254 22689 940390 363880 466920 48280 45413 230860 54835 95275 97534 126400 668570 131080 85929 124190 128930 30705 65453 16385 87063 77599 153180 48401 43657 158150 148540 164180 71981 8291.5 115010 14782 105440 34367 138420 78167 62512 49138 LPE(20:3/0:0) 161100 234450 92739 98151 476090 220760 35852 21014 161300 40430 45828 2870.4 46866 51865 55477 31866 128960 37333 49523 11072 87952 48894 293590 362690 9773.6 38863 316680 45102 268130 227290 63784 1328900 250060 2378400 434650 142000 30625 746040 55854 343180 1484100 9468.1 786420 21663 121630 109370 83517 26368 8560.1 65167 1638600 84462 7032.5 739630 15315 716910 138970 26415 67782 51126 16832 161020 242340 85603 53254 22689 940390 363880 466920 48280 45413 230860 54835 95275 97534 126400 668570 131080 85929 124190 128930 30705 65453 16385 87063 77599 153180 48401 43657 158150 148540 164180 71981 8291.5 115010 14782 105440 34367 138420 78167 62512 49138 LPE(20:4/0:0) 39259 24939 27920 18669 412540 28130 19385 15050 8733.2 7869.9 70289 14040 25405 24652 26377 2060.8 21701 19998 18124 6841.4 8636.8 72156 148200 65201 5901.4 30342 15778 42309 9 8266.5 37474 5782.5 10796 77151 52393 289820 2686.5 37248 14312 9 7464.3 11527 36617 7638.6 9741.7 12311 41710 10199 5617.1 1795.5 26685 139670 3823.1 38988 2958.5 7149.1 93522 15833 17482 73150 3065 15592 40096 11978 14364 14312 11038 24456 22067 42427 11752 21594 16430 71923 12481 89946 36100 26403 59939 26596 39461 15485 226860 12674 52592 26985 99270 16196 19307 13417 17469 179340 72207 9627 34090 8735.5 106110 17734 79106 42198 26362 9987.1 LPE(0:0/18:3) 9260100 255130 66304 13890 118290 21767 66846 84055 37154 52208 13896 10417 6665.2 285380 25412 141680 673480 1879900 169460 19678 26705 191860 467950 43232 33889 79118 40190 38231 7244 27264 20667 3729 112940 21172 185030 39341000 9490.2 44506 114770 9 303.81 11519 322970 47642 9 9 51312 20310 89463 325210 15041 32046 9 17211 21249 23561 4001.4 779560 26497 5332 4005.4 229360 11621 7740.8 40376 370580 1225100 37993 112590 247430 46841 127100 77985 171300 242230 265640 115570 655930 151860 57808 235000 167990 63353 51634 279160 162370 146800 56249 44756 736630 17677 96474 54358 11171 322600 21822 142300 30458 1811400 131480 153140 7845.2 LPE(0:0/16:1) 2039000 4687600 3803800 4247900 15052000 2457700 1972500 2566000 1699300 563660 2856600 175620 2027300 2525900 1812300 64296 5400000 2776300 4291900 1249100 1654200 3334900 33917000 3451600 563520 1794000 2109400 21785000 1856500 1463400 1324100 3628700 3275500 2182300 10218000 2626400 3589600 7395700 1342800 688710 1428600 568820 4341900 868800 864660 280070 3610500 1860400 10600000 5230300 12819000 1976800 79636 4658100 258510 1142000 440090 530340 3285100 1212800 262890 869950 4254400 1594800 747880 1020100 869550 14722000 18911000 4517900 1061900 2147800 4882100 3009900 1676200 7796900 6174400 5039700 10543000 3082800 1149000 6129000 3016400 692790 7937600 2225900 3377300 1581600 950250 2393300 2426300 1900000 1673600 6443800 7560400 163330 7926300 315140 9683600 1264700 6501700 907970 Glycerophospho-N-Arachidonoyl Ethanolamine 115650 122710 160870 72023 848050 169000 95309 38758 271440 17889 101900 7723 202540 134430 185540 50650 146500 143090 75235 24611 84552 175620 681140 502690 32616 237230 184730 93437 36751 82554 371450 246310 41753 580310 307230 2699100 13069 136980 45973 11808 174400 31741 23743 22408 64964 92094 291650 45190 7156 35747 276730 197990 16182 166290 6275.5 77480 387110 72494 43527 233430 20789 90353 66477 90438 105820 54624 31415 160010 269140 89872 205360 114070 363820 346760 91585 163480 633030 135770 710390 1282400 70777 170200 205950 26665 361520 628930 235160 212950 45967 85300 74908 295220 67700 35944 560540 36425 159540 34366 324340 252150 62251 34605 Phosphatidylethanolamine lyso alkenyl 16:0 215660 39922 396310 572270 238240 121560 225190 105490 203690 257970 362290 193850 210050 1084200 77054 232030 97906 264330 100930 151570 296190 268450 415670 822920 207250 366160 530030 41625 60301 50605 164780 59022 208290 145250 110160 64630 73520 82590 157090 190370 32901 106950 34931 97247 159240 66651 449410 81765 342830 29672 78092 240110 15451 363460 225280 120440 1010000 30617 119610 226790 64285 165810 856550 154090 352500 50188 97926 472150 62485 134780 286340 97071 1533900 200570 94273 172860 193480 77468 2802300 989830 135040 1239900 472860 54052 197160 1029900 214760 1320600 59643 66848 121030 31995 99022 603090 552530 28703 96241 92432 76241 82308 187440 930140 Phosphatidylethanolamine lyso alkenyl 18:2 850850 603490 808570 1617000 766090 2529300 691470 680660 157170 246090 367500 82686 388400 3277400 309950 53443 5137000 775140 1065700 170960 6502500 2483100 1727500 2274600 17665 977340 728630 372210 224470 368160 763330 175940 246910 418230 927390 106510 36513 619820 573900 107410 139070 69329 643510 414310 247580 119140 984940 980250 284760 457400 606040 762250 986310 958360 346290 725200 1609100 151950 115540 585800 105530 3003500 1312300 126270 1216200 2624000 266390 2465100 1066700 434830 415090 236610 387740 1643500 497330 2289900 1621400 1939000 3309300 1806600 1843000 5524700 5878900 1084900 830350 15343000 2060100 2553600 704090 871160 186720 926460 467700 953750 2071100 118050 1653100 934150 1406500 1016500 672500 628960 LPG(16:0/0:0) 14108000 357220 1532800 422780 2183800 536030 997900 2158900 1664700 4924500 1422300 4162300 1288200 8634700 730160 346580 6776500 3353100 2370100 2254200 2921300 1996200 1729900 1921200 877310 542680 1028900 1919000 1805200 846200 1591000 4868400 3877500 825190 439270 35043000 976670 762370 10522000 4636500 4080500 2895100 3742600 2216200 4698700 3063300 3031700 202510 766670 15350000 7341400 887550 1425800 3794300 10456000 836970 495550 22338000 2670800 728120 964500 197860 3137700 3340200 2607000 2079600 1702100 2971500 860470 2852700 11601000 808750 1938200 1189300 2602600 2678900 2578500 1828100 930500 4220100 1634700 679770 1679600 2907000 2486300 3429900 5464000 3488900 1071100 1445400 935640 1560900 1726900 1823700 817500 1695500 995280 1606000 4731000 951230 2478600 339320 LPG(18:0/0:0) 3090900 125120 1086900 199070 1559700 428510 490540 464260 271420 1058500 297130 1109900 355990 1762200 457390 303780 1109600 1178200 799150 244850 444810 2253900 470560 1364600 66687 178760 421060 292520 323310 90662 1024600 497000 1192800 1427000 98018 958910 66462 211540 1454000 598270 468700 743750 537670 1234700 1665400 434720 920630 78301 431970 1587800 1598200 924800 659940 1591800 1360500 166750 307040 2031500 846850 666510 366360 222810 1427300 1233400 778550 217510 234130 435000 185140 1002600 650120 214530 2723500 553140 507140 1564200 1258200 1798800 1985400 2655900 607510 978740 1898900 2152300 924700 2219900 895900 1777700 676120 559780 403220 698230 443010 1697200 1942300 439730 1117700 728800 2133500 443170 750990 116560 LPG(20:0/0:0) 126600 11694 28545 21984 159030 6640.1 53117 75539 22512 81097 25449 64048 56541 95175 22978 43989 48999 126970 54131 37402 92449 118970 87736 36767 270.61 41325 103330 17589 137910 13716 63604 26776 98164 30964 4444.2 169440 13759 30063 99591 25085 33163 399260 105100 190590 83353 23381 30779 5213.2 73193 240720 130850 23712 34743 22810 101140 13545 47466 665970 499270 19510 22091 12455 59956 74649 124690 72944 61912 112630 7865.3 100950 93174 63202 68064 26595 50169 52680 165140 71647 88457 187170 62415 28641 171460 106930 49212 111140 137730 125710 68811 83282 53277 48868 16091 179610 110190 61573 291250 39152 177890 68934 160750 11531 LPG(16:1/0:0) 41087 6129.8 22618 796.37 29527 5698.2 6497.6 18615 27701 77501 9182.2 100080 11895 91654 21997 688.56 66264 96696 23825 16944 217880 21073 2751.2 49739 344.01 19059 12743 181870 44766 7043.6 42380 418900 58496 3331.1 8218.3 147120 11205 19936 58427 71909 380600 8125.2 57007 11798 174330 35783 102920 3245 3456.5 308230 563300 3802.7 2379.7 99189 32659 23986 1466.7 265680 90804 574.68 14633 1551.1 88519 34876 19697 22034 12444 134780 60594 234040 23508 31116 2803.9 19422 247600 39892 75488 80701 13277 18898 11179 6619.1 26075 43253 106640 44028 241610 18353 37459 31334 7991.5 7572 77167 4155.3 24743 125320 10091 150080 354760 15708 28113 963.41 LPG(18:1/0:0) 2796700 922800 1344400 2609900 2650200 876510 1155800 1089400 985390 2577900 1231300 723560 881020 4298200 1739700 283060 5070400 8977500 1429300 557400 7638400 3694700 1145300 2340700 181060 2208300 1148700 4077500 1079900 913920 5406700 2583700 3184300 600770 1307600 1183600 296480 2558500 2242000 9223200 2100400 1359500 4952900 7947700 2739000 2970500 1953300 795140 603310 14111000 3629200 475090 224750 1620700 1013600 576580 434330 4183000 1829500 345830 174860 203040 1992100 1561600 4678900 406920 1272400 1603000 3953000 1949400 3169700 980120 3440500 3190100 1372700 4757400 6924800 1842200 6049500 5230400 3591000 1385900 6096000 3301900 1288200 11866000 5695900 4677500 1896700 2550000 2141500 1498100 599870 3980000 3673300 1110100 1353500 1223900 6035300 1341700 5111300 1116400 LPG(18:2/0:0) 2195200 62883 140800 44595 111090 37998 88558 64160 66255 194030 39692 149260 27749 1332000 13537 43477 468230 1546100 106270 27128 819720 285970 250970 307000 6688.2 185640 105120 31992 268870 45579 282010 91947 1127200 9738.3 50905 5976500 17242 178030 471180 193970 80814 235930 544020 377730 2028600 289090 167160 30841 66270 3488200 203840 49948 43500 355980 589220 48746 8269.4 8652800 304410 24586 106370 64680 377690 365850 161670 480190 149290 204210 197450 3825900 1346900 304380 205770 82564 2753900 219040 775350 587030 277370 137760 596420 131120 280790 664450 1176900 430720 489310 560440 135670 326490 135410 193450 535670 410210 183830 599300 97706 1718900 1743800 107590 212150 26754 LPI(16:0/0:0) 3324100 38192 56229 38399 58044 3387 94212 26982 78799 319890 38995 119760 194640 572460 1554.9 195100 34135 415700 33631 130430 406280 167320 640210 434520 6894.1 38007 443330 17915 63453 34674 77572 111900 595210 43738 9101.3 922330 40582 23838 237880 127320 97446 377320 88770 37462 733970 179810 54950 4721.7 93315 706530 144540 137160 4796.8 93937 694780 29942 45974 1578900 232630 67572 27285 29074 587760 1182400 46276 75042 826550 97937 33959 659860 622260 102070 340120 13927 101950 33062 97805 99446 174390 225230 218660 63342 76372 257380 216810 292640 1210400 1995700 68584 153950 94939 441100 99427 853260 75030 140900 98874 97560 590930 55233 1096800 279270 LPI(18:0/0:0) 1694500 62603 729830 732040 221730 9789.4 46021 145520 233650 1773100 257360 1037600 1420800 1465400 25123 684550 64186 381600 44463 1169600 343180 474800 204160 3903800 47908 84936 314830 41465 185900 33754 54434 609740 900370 545200 13411 49538 104210 25979 408210 442970 506810 109640 329270 154290 2338500 734720 559810 4839.3 353200 1854900 843270 809660 15479 923740 2642600 130550 346220 1790100 619150 345810 58373 72466 3050100 3997300 87426 100710 460890 633980 84576 2388700 359260 242070 71121 18854 269250 37824 517460 110750 112330 80271 418460 38331 72787 225640 395290 221240 1267100 406760 76731 250570 296040 784180 217400 549230 29564 164120 113910 291870 1182700 116780 2045200 159410 LPI(18:1/0:0) 251050 13697 17428 1209.3 3960.4 283.91 1725.7 3849.3 1558.8 40673 11431 10132 18854 107110 490.91 14461 557.5 55436 2321.7 73074 18425 34742 126120 88226 1050.6 6489.9 26464 6862.6 1414.3 4986.5 4071.5 16455 57669 2240.3 221.34 5981.1 4523.5 828.48 10619 28979 9553.2 13949 11642 740.02 24673 29369 11328 1356.1 5280.2 36605 24135 22200 393.6 11964 75872 3234.6 11163 126570 14459 6988 434.42 1194.8 27506 50855 1307.7 1653.1 11387 14471 2381.8 65819 11121 2773.8 1033.7 1029.3 12262 1437.8 8569.9 6224 1209.9 1314.8 9736.9 1936.2 8107 5386.4 13608 1082.5 142920 299070 8552.7 6482.9 17002 12831 6196 10760 1635.3 5039.5 16083 1808 54159 1136.1 36936 4649 LPS(18:0/0:0) 272920 1695.9 322860 268620 656510 21153 163090 58845 247590 2238300 81533 3498200 252130 1142600 23521 222580 54881 825630 54794 511480 284020 991110 218350 9185300 8115.4 25895 109890 43034 84166 17523 41531 618230 483720 971070 7723.3 21434 18717 125050 187850 661090 368740 59649 462210 140020 6848000 943600 1142800 2102.3 218930 468700 1550300 5428700 1205500 840660 1509000 166190 92321 2071100 236160 813720 191810 91145 8360900 891180 65528 192740 149530 875090 40958 1049100 66198 248580 151620 31911 635570 215860 317740 51020 652750 339140 680800 45126 128830 404660 2121200 426760 847080 506410 71026 36771 423530 408200 559180 230230 8754.7 106520 199640 1448900 429010 12020 249910 56871 LPS(20:0/0:0) 28576 7508.2 20036 5298.6 61477 549.4 31293 13905 42489 300260 6932.8 201400 17643 102660 2857.3 53473 16277 54402 24686 26604 42307 102480 156230 335070 427.04 2321.7 21974 2941.6 17069 6640.4 30846 142840 78889 60139 2742.6 63620 1250.2 23639 30657 112220 82033 42438 96708 30066 860850 93886 146930 747.14 35183 78674 277270 570550 185770 106040 165760 34656 28186 274670 42816 77800 12868 16221 862550 81863 24417 57278 164340 92865 9003.3 179150 17553 43444 25326 11068 86308 22385 93342 15971 99337 54556 125220 14048 12310 117490 652840 58672 186340 86066 30405 26986 57848 96914 61845 603160 25207 20134 46400 206480 48985 12223 119220 10995 LPS(22:0/0:0) 25159 400.5 5463.3 8615.3 40354 1209.9 174880 12452 40099 482850 5503.2 165070 18439 116170 523.66 59553 5707.3 39808 15084 35124 34035 44872 38381 207280 79.637 796.22 20182 1966.4 11348 1253.8 6060.8 184860 59382 36176 2314.9 31522 1853.8 18287 28164 72018 105960 12264 92619 29980 712980 82145 137720 842.32 37807 53743 220970 346360 176830 120180 195430 32921 13048 180530 39553 72672 8471.6 16667 831520 48336 5875.2 53195 86535 71179 4081.5 177470 31794 52612 45106 2255.4 107950 29906 82718 14399 81835 113020 120470 19473 1261.2 262120 385560 48053 115280 104140 11185 12330 62163 91245 55740 352500 4927.6 14269 99848 207730 70028 1664.6 50860 18951 LPS(24:0/0:0) 10508 440.49 1909.6 5741.4 16227 428.45 71141 1268.5 13240 143940 1499.5 57733 3217.9 31960 391.47 17944 1903.7 25705 9917.7 31805 4603.7 38776 15190 69352 214.23 1067.2 8995 421.14 2324.7 214.14 5073.2 75910 25853 20487 1285.4 5290.4 421.57 3401.8 20313 24814 55626 1396.3 16653 10096 273330 27147 64759 214.31 13264 14430 106930 107280 55144 39254 63594 7133.2 2603.2 33122 11693 16624 3214.1 11731 243800 19952 1289.1 7716 47694 30965 1734.8 46171 8189.3 14294 16411 831.96 45849 15664 44893 7907.7 24595 59282 35014 17756 1691.8 157900 165430 12131 52094 47016 8556.1 8461.2 9642 57326 12030 154900 948.15 1906 52079 68361 35513 1078.9 18889 8113.3 LPS(22:1/0:0) 2171.9 726.88 323.25 2312.1 17525 509.35 1209.9 590.07 3774.6 39313 813.29 41786 993.24 21783 373.18 3316.7 9 12845 3243.8 19379 2853.2 5121.9 2416.8 162240 65.968 9 3789.6 1754.9 3513.8 1103.1 1020 243.78 8018.8 6931.8 236.04 339.53 105.64 1316.8 7993.2 51827 6707.8 442.88 31998 207.51 149230 17067 25322 532.73 6230.5 9 26907 110460 554.29 10097 22249 4385.9 5344 46814 3806.5 13527 320.43 302.96 153660 10581 9 9094.7 9946.3 17741 1090 29875 1224.8 4022.3 9 404.47 13257 3040.7 5107.7 1964.6 13563 8266.5 14621 433.54 646.88 12689 105800 8093.4 30718 8712.3 214.82 1632.1 4674.6 12425 6669.3 24578 9 2691.8 21529 23802 31532 9 5612.6 158.24 PC(16:0_16:0) 1283800 133600 1804800 1260500 515640 150880 73551 262890 366570 531090 225860 3800100 2627000 909760 444810 108990 101230 372900 112560 301990 914850 670430 854490 9727700 191000 356760 793280 398120 730480 106550 97412 314020 786990 1518600 202560 209170 543510 57136 1579500 1750400 423450 361830 502470 130720 2808000 2862000 3028700 65179 939430 1153800 950270 227010 2743100 5119100 2202400 1112300 128670 516210 1292900 251420 1182200 1353600 4164600 8921800 59369 523080 22612 2962300 248210 739480 519260 720650 93065 113490 1343100 377450 825640 304150 236910 203410 169890 90567 95489 94305 1197000 204290 2373500 145380 23021 765410 864400 1898300 1741300 91378 106090 225270 111020 985610 1014000 305950 170090 112680 PC(16:0_26:0) 838.11 10245 1931 14501 26475 73.015 283.42 41101 351.57 202 40.617 2705.8 1541.2 615.82 3738.9 250.7 121.85 40.156 2705.6 366.98 471.47 959.6 158.71 4933.5 58.552 262.78 379.95 18433 2471.4 7671.9 1445.7 3061.8 274.35 711.24 1256.9 1214.5 29388 58.552 5836.7 5558.3 4364.7 678.26 13491 7153.5 3660.7 1546.3 826.19 140580 347.89 2762.1 1682.3 838.15 799.87 1704.1 1641.7 5461.2 1465 1214.8 540.31 1739.8 1682.1 34944 30254 8084.7 245.43 2007.1 2278.4 35181 25438 1719.7 197.33 255.83 70.462 11469 263.31 24165 10175 252 485.75 450.19 942.24 1171.1 13727 141.58 185.43 2184 155.27 3147.6 2889.2 1455.9 3293 1722.7 2941.2 222.83 2485.8 349.5 18406 177.04 266.43 840.5 65.238 671.56 PC(16:0_16:1) 89121 1453.5 172000 2960 66011 970.15 1018.5 496.67 1448.8 482.68 10121 9903 144610 5091 16138 457.54 5957.8 4094.5 1742.2 3058 18204 48388 54456 323630 1018.8 15968 15146 5469.3 15455 8492.5 12625 14772 20691 12945 4781.1 2994.7 5634.4 5010.3 24067 6096.3 2462.8 2457.9 28512 1018.5 43682 14514 92032 2510.3 3579.8 30040 42824 16010 7959.9 23852 2553.8 17714 9999.2 11853 84281 6604.7 3951.8 15907 28076 526620 1448 13724 2497.3 483970 18518 13589 5125.5 8656 1796.7 6016 20292 6600 7142.5 12628 8704.9 5385.6 9825.8 3429 6910.3 4013.3 12135 3053 62971 39231 5814.7 12998 21464 64153 21345 2014 10114 6249.2 8562.3 11040 44821 2958.3 1503.5 3402.7 PC(14:0_18:1) 3084800 3909900 2653700 5082800 7326600 1599300 2997700 5670300 3080300 4788100 2122200 3501400 3108000 4618000 7317800 2516000 3426300 3759700 5073600 8614000 4002800 4395100 3216800 4320700 1787200 4210900 2890100 3318400 2761100 1823100 4217200 3182300 3560000 3197600 1357000 2682000 3715600 1964600 3211100 3139200 3857900 3345600 3200300 6192600 4439600 2863800 1906100 1290400 3490500 4717100 4399800 3937700 4125500 1665600 4009800 2395000 3458700 5058100 3788900 3258600 3232100 2217900 5750400 4494800 4760700 3359600 3734900 2855600 3314400 4047500 3768200 5070500 3537400 5087800 3935200 4876900 6929100 3170700 4092800 4838500 3831000 3912400 8063400 4749400 4745500 3533000 5117700 6789000 7647100 4738700 1968700 5327700 2822100 6302900 4341700 3638900 4054700 5276500 4330400 5682800 3719500 4646900 PC(16:0_18:1) 2203800 490780 1529900 113120 801310 51119 9522 115220 72884 38712 287030 128300 5021400 346620 247190 45565 105970 163690 136500 147660 526510 1523800 7955000 18223000 250960 288240 426590 1301300 535740 119990 167320 396440 616540 368410 455640 42487 275350 112140 427500 543780 505090 415060 559980 40310 1058500 385140 1350600 134950 77710 526640 1120000 432190 13910 694620 97417 1896400 522480 311710 693980 315720 72578 326250 836820 20252000 4061.6 294800 91931 13175000 345500 466390 162570 533230 87310 265450 519550 390370 550770 167240 644570 163090 234880 150290 284000 67406 365930 384920 2571200 412120 19994 450430 592280 2143000 532490 94466 218460 83788 424300 809660 676090 109260 58211 84814 PC(18:0_18:1) 254610 12527 542140 29362 225310 7914.3 1596.1 15790 18232 5141.4 39783 15740 1443500 81476 44240 1660.4 8667.7 8572.8 18934 28038 57079 806890 3339000 3524400 52041 59011 32020 86325 10887 23130 35100 63055 58382 130360 18776 4886.3 15450 11479 29755 37144 49171 64092 35262 6137.7 38282 10804 168640 27582 22486 43924 33677 179190 1531.3 68129 20384 196700 99386 21923 55196 76284 2079.7 38139 158480 5751300 7752 5237.9 18271 1654000 37332 49280 10921 28451 517.8 9551.6 100760 40449 69601 11179 118620 9721.3 15720 13720 27784 10584 42153 60643 185630 58835 9477.5 42054 68861 247900 34390 35279 826.85 7823.2 307100 66309 52752 9578.1 11272 12518 PC(16:0_18:2) 6924200 341840 559350 49592 348930 12172 28398 62301 38326 17979 44592 91936 784930 127790 151860 9809.5 65093 92444 63344 58320 440180 697230 7286300 3112500 82133 154780 87718 402960 96155 88388 271040 181960 274070 122350 138840 55738 92293 185360 152980 232750 207460 831720 263510 72566 156480 99820 220350 80212 67145 161690 357870 374300 33506 374550 131440 665450 400840 60490 685340 456740 23908 138700 441850 6222200 67178 52959 543910 10678000 209880 71601 93851 178130 70474 183440 107880 124880 107460 37938 240550 98146 357590 115790 175950 104250 115230 209150 1315400 758230 51253 181380 340700 475420 99684 112670 142250 40931 336820 168420 1519100 91444 24965 32981 PC(18:1_18:1) 227460 410470 300440 62973 191750 44146 35564 68143 43974 55194 40533 75371 137380 73033 130630 52734 86422 137070 101270 113860 64087 202070 13078000 476520 60925 24278 45342 201300 30224 13050 47782 57361 67424 85075 44128 56941 16180 21228 46309 16757 58133 341680 562530 69952 55171 34585 84519 55479 54841 58560 38945 137450 36496 60750 68091 22464 118720 67534 86863 73730 38034 21889 139620 274080 30040 40123 79794 371640 32388 53826 50804 69019 67399 95962 58668 113690 35414 43812 189230 91727 61276 73461 97075 53378 89763 112300 686220 441110 52105 16718 85999 200670 42733 66530 53080 63162 110260 55333 96007 87331 30948 33919 PC(18:0_18:2) 781050 18707 256530 14504 99868 2812.6 1645.5 1688.7 8311.9 3192.8 10055 15743 226270 28535 27348 4200.3 9150.9 8971.3 15216 10163 75895 276070 2539900 652290 45920 40541 15159 103460 4200.7 14387 33323 41854 36911 61087 21162 11961 16456 23922 18462 16635 37147 80053 19589 10584 23816 10109 61751 21416 7758.8 27655 37839 144260 3720.9 85587 13142 68246 83914 6314.9 75037 92160 3010 34083 135280 1066700 6583.1 2447.4 62980 1188600 30982 8803 12049 31598 9665 48844 5279.9 50448 19453 5473.5 67166 23671 104790 24245 46969 11207 15293 68776 158170 75494 13566 28615 63100 76388 11942 29181 8725.6 8826.1 249970 35615 112240 20587 2447.2 6052.4 PC(14:1_18:2) 92545 126460 88115 429790 133670 6991.6 32716 10102 87818 105950 1822.2 62300 11585 152990 9522.9 132370 151790 188870 108160 200000 96711 250000 68040 89195 1893.6 48169 36002 32116 67731 15398 22495 7813.5 252080 15070 7101.4 40423 6161.7 9356 133700 10499 13642 9426 50595 38078 12271 36346 70376 36144 28732 159180 13383 18825 4241.6 62593 52027 20082 10557 160750 88326 5629.1 1829.5 19375 45829 29341 81400 102050 110410 69413 40578 205310 139540 113700 73947 34111 64733 24186 58871 49593 45859 40770 176690 30388 95399 172600 101810 42606 88204 239260 433830 247390 27966 60136 21975 1540600 75517 67018 35825 89437 108170 55194 18911 1360.5 PC(18:1_18:2) 580970 305650 92813 22388 68593 461.2 11551 43007 12908 2830.4 1858.2 16466 9119.8 37431 29969 2732 16000 82031 32317 12542 74447 123980 10300000 63405 13876 21250 6907 45945 923.79 14326 34188 10059 22121 17570 13969 1832.2 19367 34633 32757 47427 2748 567660 100680 4145 19804 9240.3 19337 28597 10124 26923 18339 77801 10249 51405 18912 14666 66404 21132 27130 30647 3737.9 6447 103960 83259 6442.1 10096 63619 206740 15952 13347 16075 17528 16612 31781 2316.8 34630 9406.8 2323 68588 27288 31734 31351 22595 29383 24005 50404 397730 697050 5544 15803 54748 61816 1858.2 33089 9810.1 15181 60010 5845.6 227230 30407 1586.8 3258.4 PC(16:0_20:3) 112300 898.78 45124 5002.8 12185 448.72 457.54 457.54 3694.9 448.72 1846.9 4596.2 65891 5043.3 2991.8 922.46 3249.9 2246.3 1851.9 453.55 38543 13772 8311.7 644330 453.21 674.17 10609 2348.7 10029 8715.2 13726 36802 55895 5984.2 12364 453.21 5408 8328.6 15145 25993 29257 2269.6 26520 2766 7103.3 3204.5 23679 1383 907.45 31606 39945 2275.5 1347.5 24833 5888.2 45368 17894 6885.5 77910 8710.9 922.46 7812.6 52611 618440 1795.6 3227.7 6766 990300 9530.7 13235 1847.6 17798 4993.9 5925.7 15594 2305.5 16455 3223.1 4074 5504.2 4999.3 4795.4 1383 2290.8 7335.9 5047 138930 8297.5 1377.5 37648 23274 134610 4554.1 898.78 7331.3 460.54 674.01 14628 29298 5548.5 2296.8 4502.2 PC(18:2_18:2) 1667700 305060 15268 15734 58382 3698.4 9785.4 27929 9370.3 1829.9 2086.8 3541.5 5324.2 52925 5246 1910.2 30062 79835 24475 5747.6 29637 72123 8461400 7760 506.66 44077 3625.7 18719 1567.2 8088.5 19618 5123.8 8075.2 8573.6 10872 50125 9587.7 53820 55245 18466 5800 865350 38838 29773 16885 10564 22060 11832 6387.2 9726.2 6480.7 18684 506.66 27576 21253 14709 34790 24054 197960 13116 1086.5 5706.4 27153 15515 4585.8 3808 603250 48699 22929 9 12410 11102 12903 38525 12751 25096 9086 5208.3 36114 34784 317940 49431 32623 34713 5683.2 27576 402900 696570 9677.9 43792 59080 43576 2526 23133 8302 15237 10238 12595 1057800 14373 6860.9 4584.5 PC(16:0_20:4) 222670 1931.5 39615 2984.2 40923 1020.6 512.49 967.03 2450.3 982.35 3504.8 16650 25981 3015.8 17566 1966 508.49 1005 4926.2 1527 24798 4048.8 10949 91833 496.84 5845 3455.5 25893 1937 20711 4836.1 11738 8300.9 5967.7 104310 3885.9 11954 16826 16348 16156 14913 11909 2548 4348 15879 7571.2 19096 11901 3986.2 16785 14661 18721 3197 16711 2016 7427.8 12583 1021.1 75145 14666 2995 13651 4833.3 99403 4390.5 2941.7 21312 313320 11680 8058.2 4693.4 3197 16176 13468 4062.3 12865 24046 4486.3 7470.6 21875 21765 4053.7 1628.5 3961.2 5236.1 7938.8 32667 5878.5 11104 7472.5 37122 11317 12420 2497.5 7387.4 2036.8 7072.9 8330.2 4508 4443.5 2470.5 2946.5 PE(16:0_14:0) 365010 1443100 1128900 606250 4093500 134410 822320 9820800 1685600 177590 302610 897250 2096700 1126900 1000000 12551 4336200 514880 2815600 3539800 749520 1009300 5291200 445230 129610 265280 177720 423320 1035000 240090 548940 288190 5055300 1006500 186020 304860 263850 805680 2009300 805050 235250 308720 1320200 671510 573210 1420400 696650 131440 789390 9812500 547340 393650 212460 1417800 1338100 1395200 454820 172870 3939000 467840 115850 368690 2196100 963320 275310 1410400 540230 1143600 970820 99555 693020 907600 952860 2171600 372280 2258800 1077200 751080 9724300 3663500 506330 6417900 642110 292320 681090 4641800 1078900 947260 1124000 1202200 637320 1963100 665480 49638 1045900 119030 2934600 138040 700440 112990 270790 424990 PE(16:0_16:0) 146980 171280 302150 147060 858660 55730 241100 3742600 455940 163040 269460 765340 315620 577870 176110 17398 1658000 450110 349030 1390200 1084900 493350 1977500 140770 181170 65039 199010 268830 283960 170670 54618 253430 979920 726360 43300 289570 55626 191450 4311600 294930 106520 220980 327860 915270 546970 468460 343270 3551.7 688000 5081900 160360 549470 103430 183320 1143800 358840 128570 229400 1510500 132870 76088 87394 828460 233260 205360 359620 103520 346100 94734 44207 463220 220640 709020 420110 135710 1116800 791790 335430 58514 4037100 155810 445390 278820 180020 201390 1253100 164270 1432900 201140 349420 137890 308810 242360 81920 204120 75143 393320 221090 712050 83334 287880 427820 PE(16:0_18:0) 30410 1137.7 26692 5891.1 41103 14053 14626 181300 9301.4 7898.7 10186 39223 76345 18810 16396 5284.4 19864 17910 26236 23997 4095.9 68022 66214 133800 8605.7 1588.5 5336.9 6394.7 5907.7 635.53 4380.9 26262 14409 92441 1454.7 8076.1 1491.5 5871.1 41592 9266 15656 5419.7 5133.1 47206 21238 22714 42050 579.11 19571 15600 25493 48971 22104 17314 21939 8907.2 11174 4587.9 30861 43334 1699.5 17759 46677 39697 8651.7 5999.4 5267.8 3685.2 3855.4 1589.1 4957.8 2735.1 18508 69286 14736 139500 24506 35785 87616 60693 16421 40790 15786 11954 8801.8 80564 13544 61911 25172 33534 1887.2 17292 11298 9892.7 10467 3179.2 63157 16123 38709 5117.7 13334 17597 PE(16:1_14:0) 2913.7 90535 26159 13050 211370 3877 4838.7 326140 30950 21460 3365.3 970.15 68872 482.52 72795 484.51 113840 4408 195710 63959 6186.8 35437 286130 13070 1438.2 7795.5 484.51 114040 14966 15072 1211.9 68754 17565 33758 23246 9 20115 75985 5846.6 2970.7 23780 483.68 105940 4335.3 13345 6930.4 49643 4924.5 45320 41634 108650 19132 9 91411 1044.5 50359 1937 498.5 3376 20718 485.85 2384.2 52943 3791.9 5670 4835.7 10267 62148 109410 1468.7 10563 38921 52239 55047 2400.5 53896 31076 10615 60927 41702 2396.2 29951 23413 6789.8 5343.7 12807 8210.7 5899.2 14246 14902 62755 35911 4335.7 5280.3 51088 1489.5 86293 9 13511 6277.5 3877.2 2424.7 PE(16:1_16:0) 180100 838720 476130 134670 3661600 20335 47781 10474000 869080 87723 103990 18942 840290 120690 1057400 4169.3 1140700 123940 809120 974650 727020 483090 5602300 618590 60575 181920 27017 5094000 198500 381120 93066 2502200 496130 531970 237970 23640 1364700 888920 291150 157630 900030 74711 2651200 343900 537820 272790 1472500 78268 902310 1900700 7080500 1079200 9986.3 1056000 97526 1194200 167940 23519 239160 280510 4565.2 40113 2830200 162580 25458 80730 160720 1806200 3490900 65431 361130 945800 1525900 1850600 90451 1325200 1517700 307930 1070900 1599500 70565 534160 139570 81802 108020 521310 561830 152210 180420 406710 1234600 664910 77834 76861 421320 470.36 1166900 22179 230140 294530 55737 391870 PE(14:0_18:1) 62028 226440 83472 114920 1009800 4296.7 14882 1559100 168090 41786 12491 2336.5 98301 4243.2 167930 965.2 153280 9478.2 152340 69180 166050 220130 393470 56623 2366.5 35450 12703 238900 68285 13790 36792 114210 214990 134210 47232 461.2 74537 242950 50654 117260 39346 7011.5 249830 97887 47580 59644 33446 16656 294810 222000 220020 128900 1888.9 73842 87684 134660 23856 464.2 72462 86341 9 9105.9 227540 38395 77169 9610.4 43633 253790 227290 22465 53757 119660 94062 156510 1882.2 174380 111050 62348 615250 167850 11350 339090 48610 28052 53284 214970 120400 110140 59275 48963 146470 182280 3828.8 10300 106100 26423 230510 30061 151800 13329 36445 16838 PE(16:0_18:1) 295850 1392600 1124900 307490 10721000 33695 165270 8541800 933730 288330 211030 56458 516710 222550 1391100 13350 1611900 245810 178420 830610 1379100 3429100 13708000 700240 238780 437360 95991 5103000 287490 514830 406810 2412700 1314400 3014500 374410 66042 818010 905660 1244400 103750 1012400 205020 1503600 1054000 551200 358920 949850 103500 618770 7738600 3390300 2041400 29833 621480 120940 967850 419300 59234 1034300 1255900 7475.1 108120 1872200 257100 139810 145510 437270 2155100 2228900 84040 775460 2478900 1900000 3937600 178330 2085200 1455300 576860 11553000 3843600 181670 6422300 425170 183870 159430 3972900 869050 1159900 326120 782550 1190600 3200800 197870 109910 904210 43710 2994200 92022 360600 384120 48666 697990 PE(18:1_18:0) 116160 10028 208570 834.12 214490 1146.1 12438 142390 19300 15981 22068 4321.8 57995 22161 34786 203.7 34146 10897 21150 8784.3 40460 305250 751460 204930 71058 22468 14442 56533 1025.7 6650.9 31069 134160 19178 161820 1786.2 1199.7 2491.4 10969 17138 1841.4 59207 1471 19422 23833 13457 12042 70735 2915.7 17407 44370 191640 203540 3048.7 60505 3757.7 5054.1 241200 794.94 15964 195760 673.71 38474 119300 28200 18724 1170.2 2308 78034 17855 1373.2 30678 10951 29158 143520 10821 82876 21888 13290 323330 41144 7128.3 188920 47537 5865.3 2462.8 167320 14151 7727.3 8330.3 12796 14841 37994 8840.6 1750.2 24401 2810.9 191430 4774.5 19000 22338 663.72 6484.6 PE(18:2_14:0) 27850 174890 59795 2020 402260 1502 6634.3 277530 21017 42932 496.67 1014.8 5011.5 1003 38304 9 49485 3048.3 40482 17086 13125 219440 250920 16957 2087.5 17911 2002.2 131460 12439 24179 16230 8824 23190 79362 57160 2114 2536.3 104370 9073 1044.5 10202 1536.5 305180 2545.3 5521.2 6961.8 27335 8135.6 1515.5 27980 52748 16200 506.66 336930 521.48 55313 3531.1 506.49 993.5 17949 1939.5 60220 34865 521.64 2498 1087.9 1502 153770 342220 1995.5 2072.7 218970 24702 145660 2096.4 84723 30364 43869 196050 37048 4469.5 93894 9473 2536.3 2696.2 42606 7452.9 3243.1 17210 106360 148330 185850 3594 5820.5 20603 2527.5 184580 1494.7 5131.4 521.48 9 2152.5 PE(16:1_16:1) 483.68 17757 59051 10003 706550 3707.4 2097.6 135970 9777.2 9885.5 3975.8 1014.8 12632 491.67 68421 755.74 30772 1495 58207 27147 6873.3 53328 628510 3397.3 1453.7 22577 2581.2 557480 497.5 21364 5631.5 34150 3010.3 5550.7 60813 496 26323 82469 998.83 1469.3 26308 973.15 31167 542.62 6910.8 497.34 44388 44400 3785.3 973.15 229760 25576 9 17180 506.66 4866 2984.8 1032.8 17138 28725 1452.5 973.15 24134 521.64 898.78 485.85 2420.5 292270 35437 1995.5 2467.7 5467.8 24797 74731 1498.2 250770 88708 17811 107670 5031.7 5036.7 117650 3485 2072.7 16209 26220 9401.1 1944.2 16442 49455 17672 9763.2 483.68 17262 109990 758.71 209240 496.17 9598.3 2432.2 496.17 1536 PE(18:1_16:1) 41471 136750 98934 36654 1350600 2335.8 2550.4 1485000 233410 43866 16816 4095.7 92358 27624 227150 1412.5 80195 33423 78559 158280 326780 137660 1437100 208660 4183.8 27424 7294.2 2580600 35258 190370 31654 888150 30910 31985 33427 2322.1 218570 283330 25511 42239 313230 3178.6 608440 6991.8 79011 62758 709860 18420 160020 226690 4376400 259710 3202.9 144080 7758.5 164670 11541 4098 89713 87911 1383.3 9601.3 285310 30581 21404 15206 38779 689860 1399100 15857 90217 98344 405370 1141800 25690 251130 369110 61415 735270 250520 21116 204110 4540.9 29181 4520.8 504010 71945 50343 10039 37161 155920 60803 4510.2 79503 39028 1831.5 126620 10028 23672 58437 17646 62105 PE(18:2_16:0) 1823500 2114400 3398600 187630 7455800 15639 100450 4036500 941290 321540 24752 54495 575620 183060 1783800 5515.2 629800 227980 179750 1714200 2751200 4261700 13362000 1432400 35764 956980 131380 1307300 430720 926310 2537100 338950 1372500 2717600 836730 218890 394560 3499600 1101400 111240 305810 118520 19946000 581970 1389100 398950 898870 100780 703910 6794200 2919600 1992800 80582 5891800 200190 3782700 464720 185820 644110 1230000 20013 1794900 4664200 409480 142940 797640 1105700 9913800 18225000 197400 678820 12396000 1449400 3203800 251580 1277900 2341100 1620200 9013400 3128100 490570 4331300 328580 246620 249700 4525900 1353600 2275700 271210 5126900 8259900 8199900 387250 227640 551720 61616 2457700 123770 1602100 285320 101520 473590 PE(17:1_18:1) 13317 202420 19932 57788 208030 743.04 1110.8 696090 1419 11656 15391 1066.5 20559 12410 21140 437.06 123970 27866 53032 49063 121200 44213 1391000 40760 370.46 4429.2 9524.4 345440 24342 115630 5413.8 235450 54087 1294.1 26500 6095.4 104610 62759 110900 28234 106850 5336.3 110050 23704 23417 57413 92145 45801 19700 525670 265100 16347 1856.1 26694 21265 32117 13127 6363.7 86058 5663 418.75 3353.8 58243 3108.6 24654 1853.7 12795 9947.7 74985 10437 70671 65453 274800 43893 558.39 91965 65027 13638 522810 562520 3047.4 62169 49445 7243.1 2523.4 108740 23456 14012 932.18 11847 36281 105640 6759 3036.4 64534 1482.4 33896 1174.5 4673.5 3749.6 1528 50829 PE(18:1_18:1) 86228 248900 136360 60265 1261400 2516.8 33268 1929300 270410 49459 58040 19038 104700 49319 461840 7269.7 185410 34502 94310 153110 690380 512420 7037500 117430 44409 45051 24129 1923600 53186 264270 132920 1101500 122020 401710 54447 9502.9 166510 75939 243150 36963 422270 26990 304660 67187 45968 61089 535640 22741 104870 990190 2484400 210610 7180.7 91781 26096 85470 425610 37967 134110 152960 1454.3 29313 216770 42184 36043 4024.6 183380 141940 939500 10011 197240 147820 651090 1018500 37452 292150 307810 47078 1323900 617290 34078 706970 131560 40427 22172 1264200 216910 151760 98621 15074 85720 151580 42534 25953 57086 44357 114310 26487 40647 204190 3858.2 180240 PE(18:3_16:0) 19103 72157 31920 2580.5 186380 2153.1 8523.6 452200 30236 8486.6 929.8 5897.4 4837.9 6380.5 16372 508.49 63593 1629.5 24570 18824 8064.4 157310 438710 4330.4 1066.2 6390.8 3260.7 40951 1598.5 15522 52296 4678 12775 13070 23582 24524 1066.2 18893 11213 455.38 1047.8 9 98157 5367.1 4794.8 1048.1 1086.5 5245.2 24623 30314 39815 7580.4 496.67 22217 9 30688 1082.1 539.79 13490 14615 1621 162230 9747 4669.7 6407.1 1086.5 31650 62426 169280 539.46 2114.5 193150 32813 262390 13429 79068 29976 53821 218970 34194 6486.8 120480 4060.9 2161.3 5318.4 29274 126450 3752.1 42688 146770 52055 322520 4319.1 5697 69785 1582 239960 539.63 7852.4 5412.4 1352.1 5401.1 PE(18:1_18:2) 227400 104230 79728 23142 207070 463.87 5081.8 94390 59387 35003 5479.5 10146 57210 96887 32676 3219.6 19249 66498 22532 37625 231230 168860 5816800 85151 5494 30567 18817 68938 19779 105490 645330 38544 480760 156350 14233 15061 23823 39186 78022 10171 23398 27882 332810 36027 31548 22473 144500 7834.1 58143 506230 113140 201820 26057 141550 113080 46886 406510 351810 68105 142530 922.46 43602 222540 36869 21469 122270 45173 99810 299410 300130 86246 37694 148750 119660 78532 12752 78968 15110 91408 120760 123610 73256 41853 43172 26111 214880 249340 359530 7096 100440 91458 137690 26550 65314 1830.2 19283 30421 44681 352570 88001 9102.5 24322 PE(18:2_18:2) 626300 33526 6426.7 4315.2 47711 2163.6 810.31 70776 12486 1599 2168.6 2183.5 542.46 10447 10268 1630.5 23776 13595 24334 5946.5 17884 36869 5287000 3782.2 542.46 4884.2 1617.5 17422 539.46 8646.7 177820 538.96 41582 26125 9693.9 63819 1066.2 18256 30261 1079.2 2732.4 9 56847 9942 7025.4 538.79 10269 6501.2 2165.1 37203 544.79 1891.5 4327.9 18472 5368.5 2707 4869.7 11492 76052 14000 9 8939.3 8927.2 2156.8 4128.5 17289 288020 1066.9 25268 110330 8875.3 3504.9 19745 46782 17876 9215.9 7568 9207.5 38727 28154 109690 21095 32829 13288 3238 8681.6 261740 129740 22407 54418 3218 72609 11381 63025 12484 7841.4 27797 21599 384430 8895.5 1533.6 993.83 PE(16:0_20:4) 20619 244120 202290 16883 1074900 448.72 4656.7 154250 24017 6313 2788 3620.4 16461 6849.7 230630 9 6479.1 901.93 7812.8 8192.5 33053 103470 330690 119550 453.21 19302 3840.3 44023 1377.3 13131 36329 64933 4543.5 603160 51302 460.54 18768 184370 5927.6 3669.8 42126 6878.6 292060 17821 20941 12753 42952 2260.8 3659.3 7754.4 226750 338860 4120.5 155620 5019.9 38770 122480 5034.1 16900 324540 3163.7 27456 170670 43054 2735.5 1832.2 11855 125010 274900 3184.2 10184 67950 9633 316590 5029.5 42772 34668 48461 452320 115140 8294 28040 28064 2733.8 5854.1 104530 23673 18756 4817.7 45617 133330 1176000 5900.2 11421 29089 911.25 75727 25278 8680.4 20332 4104 6400.5 PE(16:0_22:5) 2740 18622 13626 3160.2 244890 9 370.3 36924 3177.5 907.79 9 453.55 3621.8 911.79 27822 9 1846.9 9 922.79 1375.7 8198 6361.5 20613 16328 484.51 453.38 449.55 8769 3161 4064.8 6385.6 37411 2270.5 242930 7234.2 1374.5 3617 140590 898.78 2258.4 32879 9 508290 9301.8 13114 3651.9 3615.3 902.26 916.46 4520.2 247540 48167 461.37 123380 916.79 84437 32272 1807.6 908.12 37993 898.78 1806.6 218620 15394 3152.6 9 907.79 133080 400960 470.53 908.45 150470 2290.5 16500 1361 5893.2 28781 11463 11844 16891 3641.9 9 464.04 907.79 1382.5 2285.1 22293 448.72 3175.2 61375 116820 170390 921.13 1374.5 913.79 453.21 3634.7 1805.4 6928.3 2724 3143.7 9 PG(16:0_16:0) 1243700 255630 680470 48999 2123500 169210 403710 425160 2299400 1512200 50427 2849900 419620 1436400 9 238180 990410 1765400 2518600 7452000 6987100 3135100 203810 70929 15779 239040 477930 143140 1455900 57099 4388800 593630 3627100 113580 784400 4067500 91287 58413 4159900 212690 589720 840130 865490 1066200 1302900 101500 1702200 88005 1023100 7302900 78076 32593 78765 151010 1455500 446320 163180 3564400 1925300 20151 46674 646910 276330 1123600 2124400 2134500 3777500 1315700 356970 3115200 1979100 2856200 1866000 55496 1993900 135590 8748100 507470 151820 1327500 2672600 509680 652210 1710100 1697200 3541100 1652200 2076700 1215500 2215100 429850 4751600 603870 4603300 459190 1680100 2619200 856490 1480700 2710600 492080 501910 PG(18:0_16:0) 18395 4868.3 113330 3514.3 661220 47518 99528 141420 40209 82406 2804.5 34500 27580 114900 31985 2164.1 201310 145340 201470 2869.9 17163 2390600 387430 101480 2625.6 11570 14175 33744 3097.8 4329.1 198770 2628.9 122230 69139 4888.1 28057 5315.7 33948 87051 956.45 5023.1 1437.8 2594.9 173270 35408 7292.1 49379 3460.2 37139 17382 3575 166960 13095 47357 27022 2626.4 15658 6078.1 24292 35597 5564.5 29477 130250 4042.1 70495 4083.7 121870 9130.5 3332 4632.8 78574 8902.7 790760 295690 34160 1917200 218430 1373300 3562300 1270700 61560 2983700 430840 435000 66666 1452000 42664 1251700 125360 224490 10070 434860 28714 6258.4 435550 21381 1047200 70682 646580 45117 47309 23973 PG(16:0_18:1) 309930 1196000 723210 1713100 7755000 92060 2271500 2743800 995170 571300 87657 316030 1180800 1549700 4193800 20652 2899500 1407000 2453700 1124000 1350500 10965000 2771800 1606000 25369 2309200 448040 4098400 214640 1136400 3557700 816260 1511600 1205000 1099200 243910 665740 3062200 1070000 3111800 464110 349230 3367000 2292600 879710 600340 793460 705510 656380 3957900 2757100 1153500 313670 309190 588040 1608300 461350 196050 646010 430790 55986 513460 4791400 704850 4947900 142370 4666400 2950600 4276500 369660 2230200 1381500 2771500 2547300 398530 3046000 5907900 1969300 4853400 3246900 1034400 3856600 1306900 2519800 265540 4458300 1492300 5604500 3020400 6186800 757250 7889000 181400 456840 2459800 256690 6201900 652750 4862500 1255200 2600100 1637400 PG(18:2_16:0) 1588300 435600 208750 896560 770740 87767 249690 146450 1932100 343890 29020 403370 319590 2051900 23466 795010 1413100 3002600 734080 716030 5215800 772220 397030 168460 11487 220460 149740 221200 286300 90356 288610 9379.8 7971800 34532 190880 1787500 94365 28390 971030 54210 37962 106620 1952600 781020 132700 33816 642300 172810 170620 3697700 14122 20191 39494 159480 1775900 160840 16997 7830300 307300 26677 19094 593150 529810 114940 1630000 3883000 1464400 280340 395360 7012400 1155900 983340 1418900 156630 1718900 102450 1311800 385980 167890 216710 2402500 134540 503190 736380 299210 217250 925610 1903500 1594000 1024200 128890 539600 580570 6668000 593020 191100 627680 265410 2026800 463160 217820 158850 PG(17:1_18:1) 21477 119970 87677 369320 1629000 1386.3 49798 11584 144340 298000 9 371860 45248 51367 30368 7232.7 151370 184530 153390 26373 52644 488290 123780 166630 921.13 203230 271760 55947 303060 27162 287350 5764.8 145530 58142 43845 6410.5 56166 66774 22106 51256 19079 38475 58366 118960 26701 29460 66161 43807 144230 283170 69816 125220 3182.9 299920 68699 39393 155650 126140 31021 51028 7763.8 17013 178130 144630 288950 23713 77244 65589 36633 158090 645370 32379 446010 25407 28484 135210 521370 235240 75868 102270 229730 17103 86117 406010 122500 133590 85395 452210 94507 410930 77223 99637 5978.9 86765 32733 56660 119210 110390 138300 1073700 153350 62385 PG(18:1_18:1) 196740 210510 436510 593530 3128800 2044.5 137820 1435600 388900 236460 35415 230530 795490 487460 945210 2022.3 177660 120980 90701 1347600 1241400 3254400 1270400 1186400 7046.9 1046600 297250 2664900 279380 915890 976640 1173100 440660 581610 265210 50491 200320 1081800 517210 1004400 618470 105760 3205900 321220 225560 263790 624320 51903 294840 1070000 9046100 505370 72684 150940 106400 647350 249620 167530 279770 169790 15946 78037 909840 531060 642580 107500 839350 2011700 6473000 271850 961920 420910 237590 685930 215850 668970 1643200 217510 1910100 692400 499660 1540100 284020 736830 253410 1253700 616620 2758200 378000 1298800 466470 1325600 34553 258890 107620 132710 1047800 626090 1267300 691220 912020 365130 PG(18:2_18:1) 432570 509630 265530 1578800 522120 23384 113180 50049 364620 382030 3958.3 223650 81334 522940 27484 507290 656280 684150 389440 726000 296770 791790 246180 353960 5201.3 193690 196410 199560 201460 72118 109180 40846 1145000 46132 71022 226690 25095 34139 496080 64974 43029 35514 204870 139400 100980 111080 290920 104260 100820 530220 32241 62261 30382 235120 196420 55072 28862 645060 351260 15317 14488 60054 169350 123570 230700 317720 319030 219080 58289 714170 493840 386770 324990 128430 288600 75198 248700 140150 135730 131400 653480 39462 287580 712430 412830 163810 335000 756920 1263500 964210 86303 201810 98013 5662500 275310 188040 190980 457920 358680 186910 58647 13696 PG(18:2_18:2) 1220500 208440 136270 314920 151090 13030 37261 38796 613920 589440 6992.1 174470 42024 862500 12325 831340 751260 1014900 214750 183190 440670 428810 274220 290860 5062.1 109090 121630 78665 302360 81475 54749 33076 4687000 43205 89478 1636200 24420 45012 633850 53549 28103 81709 731640 142970 142190 184660 258010 58647 63502 1207600 74935 65228 27469 219010 416040 67751 39298 1679100 401970 18761 15753 178390 200930 106170 388800 859060 596160 237790 232710 2265400 382450 533660 222110 65478 464450 44271 240360 129290 102000 160100 1446800 37861 124580 449320 307170 139820 309720 506890 291660 1544100 136670 214690 228530 1403600 155070 221150 144650 543690 574940 92788 80688 23417 PG(18:2_18:3) 377100 64516 52664 122660 73739 2799 30266 13017 376930 276740 3257.6 33236 10373 186320 3946.5 365150 227540 318460 58786 25517 70033 105390 132980 63659 1016.2 35485 21492 16528 70932 20589 12215 3702.2 744130 963.45 30337 1280500 7516.1 6865.6 219240 4882.5 5161.4 15904 99266 23390 19483 24606 53559 10658 12239 270440 1982.3 16566 554.17 11679 90730 19608 6245 277810 179940 1635.9 8799.7 31311 5658 30623 49324 116990 206800 61630 54904 379000 216760 124870 26974 10921 448290 2197.5 23319 79560 33218 46294 336200 30280 30797 280110 70587 20866 170100 160980 42975 459240 51701 162900 28217 391560 110200 114140 43063 297830 428510 17528 29258 3940.2 PG(18:2_22:6) 12409 5302 6170.1 11521 6750.3 523.5 345.44 1240.3 14115 31469 673.81 6897 2926.5 26054 1728.6 8842.7 6443.5 6872.6 1667.9 6325.7 8160.9 1800.8 14222 24485 270.81 4411.1 2686.9 943.88 20750 923.25 401.12 933.94 26171 401.62 2789 3926.3 546.88 1071.9 26684 4920.5 1123.8 2502.2 15726 5028.4 10394 10715 18123 720.62 1193.9 30372 4919.6 2124.2 426.56 11405 16240 3512.4 4410.9 15340 32357 536.5 2435.4 934.06 1082.2 7126 2910.1 37535 6005.3 51616 6722 50732 22636 39489 1078.4 539.31 5600.8 2182.4 1756.1 4161.9 3401 11153 8751.4 264.12 2003.9 4816.8 12679 4413.6 16266 10564 4191.4 40453 5382.5 35324 17723 24979 11357 30255 1363.4 61552 18284 539 7294.9 209.62 PI(16:0_18:1) 82191 34505 55848 38417 128950 17747 26265 39161 47635 22208 30812 55020 59283 54725 32072 32277 36687 151640 73152 43849 78553 122210 1270100 132750 40694 55909 50322 46365 36744 7663.5 31679 56508 100070 29713 19120 35521 24315 15969 49430 10041 48141 71296 23176 33475 34459 25843 42493 2660.2 23413 75938 64996 138290 12078 28420 57361 24395 58934 52564 77518 43494 35724 28620 131170 104410 31674 48331 42012 68567 18556 64544 39440 26003 70409 66231 46584 79043 84091 33490 528220 89676 45908 276300 79918 54290 43717 171280 228340 414160 71274 20561 30008 198340 38766 40379 69248 35827 65066 112640 78191 38456 52894 63349 PI(18:2_16:0) 749740 28876 8548.7 1944.8 55682 485.85 16293 12293 10876 4904.2 2001.5 3975.3 15129 22511 1482.3 485.85 10461 22965 28462 10014 70778 58037 3590400 49199 3997.3 2919 15487 7869.3 2514.2 2022.2 25597 13936 86598 9624 6463.8 5012.3 2484.2 5568.6 30438 439.73 9351.6 507630 4468.5 3403.8 10481 497.34 13157 3490.2 10418 22659 15065 30368 1494 2470.8 8598.8 3503 13888 4450.5 15369 35730 2427.8 15867 33292 74965 6903.3 6973 72086 45330 13338 7890.5 15390 19721 20066 24780 15213 42616 23413 11661 398510 35936 22922 196470 41942 34418 22347 141700 291540 582550 39242 15152 8971.7 186310 12285 6327.6 58957 9685.3 53022 27381 52654 9880.9 3229.6 15135 PI(17:1_18:1) 20351 15590 27643 20723 15126 21004 26647 30790 23306 19420 26913 30209 20343 28610 25153 30852 11916 21912 27411 20355 12720 8386.2 24691 31351 30823 16205 21182 11004 23647 14489 6110.1 29363 18599 20877 2354.1 19096 17231 5241.5 24268 12458 31431 13736 10550 21005 27110 23847 16806 7251.2 13443 6245.1 25244 28072 14796 16451 24379 11113 16655 34021 20275 29399 50812 15305 19018 17365 34398 26329 24249 14915 17621 16533 18507 34094 18693 10105 31947 18547 11261 26604 8378.9 18725 22342 9139.2 15045 29494 28957 13431 42311 39161 12909 16843 4299.2 30994 22579 21424 21147 19738 21233 32408 20279 19383 12244 28728 PI(18:0_18:2) 239080 8640.6 62000 3177.6 79558 1812.5 449.9 3158.9 10837 4560.7 8679.9 3213.2 51044 45436 7264.7 462.04 2296.6 907.79 2261.1 14076 117530 161810 1060500 677670 1818.7 3598.1 3617 5023.8 5893.4 2727.5 14626 57000 46381 20995 808.74 916.79 2274.5 3617 22388 3662.3 55473 51126 15948 11346 32362 6333.1 10928 2249.4 24435 29016 72339 291240 902.26 23311 5880.7 9067.8 113410 6381.1 15030 95187 1368.3 10912 313300 688820 908.45 898.78 2946.1 186370 4117 29563 14514 27789 3610.8 12682 9514.8 25312 57815 3623.8 84068 22029 16857 27740 24201 8123.8 24629 133330 197930 166150 2722 32291 18222 125280 3174.2 903.44 1809.9 2256.8 51426 35790 29464 15392 6302.3 11399 PI(18:1_18:1) 150920 78504 70917 83894 129690 57141 90782 92387 89673 94296 80638 78982 100350 110280 95378 70946 91441 83865 122140 158700 84073 91172 498500 151390 92009 86091 81429 46167 81577 29244 77832 105440 77429 88927 33298 135140 47786 28899 67196 40769 97237 80866 65889 124640 116040 42062 44235 25583 95123 117810 101580 139030 91333 33615 67681 44646 84317 103760 91525 101770 94662 52573 127160 112410 93159 62117 103650 82882 55444 88250 72983 85911 94061 110290 116540 98066 84441 76761 130440 118960 96393 115560 130090 117410 143850 89365 186740 282560 171330 54292 54251 159680 79793 100080 81424 84797 96239 153430 116270 106370 85065 92309 PI(18:1_22:3) 8736.8 15602 15173 20984 10937 18008 25630 14197 19029 8436.8 25131 23436 18632 26105 18450 19567 7962.5 23388 11963 20249 10462 16744 6804.4 21330 17565 67937 16998 6165.3 23153 12757 6982 21351 11019 15648 13979 15821 7911.1 9829.7 24114 13626 16545 14352 30221 23054 15365 17449 966.15 3841.5 16604 5216.6 27300 20528 17199 5316.4 9679.7 11416 11982 10983 17961 16073 12107 6232 12080 23938 22045 18072 10060 11473 3864.8 11414 9165.4 9920.3 11839 4513.9 12681 8615 3794.6 25618 4788.6 10401 8936.5 18405 2899.7 29948 24227 6194.8 19738 13145 18037 13244 17881 29968 24730 31600 12375 12435 8695.4 11114 21475 3265.9 12963 22122 PS(16:0_18:1) 24137 1620.5 31999 1081.9 16527 1086.9 1539 2631 2915 27733 2695.2 46620 16173 4009.8 6500.3 1548 2836.3 4729 10234 10237 115570 2325 8435.9 17392 1629 6444.8 11246 2726.6 23455 2059 33140 48497 7055.6 39240 3742.1 5307.8 2393.1 29242 14079 81889 60134 16342 43643 20685 83961 93862 2577.5 6210.4 74072 36185 48226 71478 26511 37607 32448 82677 116330 61559 11735 50241 5785.3 50125 47455 182350 4353 29669 1292.7 17578 4106 38661 18738 31861 6879.1 16513 5251.6 14417 83650 7647.9 8976.1 19670 22845 16504 13930 76882 13180 16896 16564 10751 4328.7 2130.8 66504 19711 20594 16937 3252 9632.6 5970.9 17918 5961 49596 9115.5 19080 PS(18:1_20:0) 26471 73759 121790 42681 294730 3141.4 56343 65672 33912 2242.9 1987.6 3809.7 1479 132280 131550 40578 148960 130470 91581 17556 690400 323800 102100 62329 3285.1 51215 695.74 173570 235.2 21067 15671 2228.7 154760 9553.2 31777 1247 1070.5 20210 1235.7 667.19 467.98 488.87 10987 8039.3 470.64 293.27 10969 361860 74854 189110 3315.5 3037.9 234.71 838.27 364.25 11282 1889.6 376050 18580 1836.3 488.04 173610 9684.4 854.56 204850 215640 3488.3 897.49 2126.7 73903 105860 279960 138570 137560 20165 77552 4819.7 17684 94321 37665 43322 100050 120190 61688 5768.3 65182 1954.9 45289 65497 11202 12868 1411.9 202290 86584 38923 2315.7 242250 1176 132530 101910 1159.6 73370 LPA(0:0/16:0) 64392 5427.6 2310.2 76921 11524 18708 24458 1132.2 43050 275270 13859 2086800 60801 111890 4007.5 1168.1 25590 220600 29077 13042 81362 19699 26936 535780 35857 620.05 76186 30901 2144.1 1298.5 28251 457960 139840 39232 41862 162130 5895.4 69472 84039 377170 254180 2336.2 77037 369190 773150 244150 433970 859.01 15890 313950 992590 732660 198300 138860 172170 182920 779.14 1240600 42280 26549 51706 161050 485180 168800 610 30013 704.7 202640 109770 60806 50440 9706.3 66828 30167 102840 686700 61445 12633 165430 68208 227410 2569.6 947.8 80829 116290 283100 97288 491320 37469 12978 108860 26765 47611 107890 17230 9600 31683 123700 113700 4728 61437 16256 LPA(0:0/18:0) 16293 373.62 32187 26703 18819 93.94 5119.4 984.46 10458 66097 3222.5 88239 14516 60935 371.72 7486.4 4252 19470 582.98 17079 17557 23831 7518.5 271430 1229.5 541.86 323.25 345.99 2552.1 308.7 358.81 13694 27455 19736 390.2 307.19 416.39 3253.3 4504.2 21682 9287.7 290.68 12468 8963 160600 28185 37196 685.42 8924.3 17567 32722 142420 18976 29534 35340 5277.9 449.74 50618 8007.6 19057 1701 1575.3 227740 25617 11586 7005 2135.6 30468 594 28071 354.53 8971.5 95274 593.04 11590 4279.2 12916 382.84 71821 37599 19140 19960 13090 8788.7 47290 46010 26010 70364 1453.4 145.06 12801 9636.4 16776 302.04 4595.8 2313 7329.4 36738 12229 1287.9 5560.7 35106 LPA(0:0/18:1) 12853 3240.6 2770 24902 17978 14642 9579.1 857.24 13259 98323 5096.4 505940 22951 33580 9 9 19028 63845 22027 17453 15283 16487 53061 102010 12064 7481.4 52264 52808 4703.1 28465 1139.8 284670 8671.2 21375 19421 4316 41870 34008 44866 166150 229870 11293 27510 66769 105990 53527 248680 4297.5 4113.8 81836 1012400 260360 2401.6 38168 10838 43091 9 131480 5024.4 11537 14497 55119 21095 36669 47588 3162 3174.5 171170 107950 18342 23232 16805 20015 773.92 33581 323280 38999 3459 54511 18603 79637 2106.4 1632.9 17430 80894 79415 137700 305320 16202 13778 60116 8148.6 6507.8 94875 763.33 6729.3 26024 58162 106930 9 30493 1159.8 LPA(0:0/18:2) 53696 475.72 878.01 805 15709 7561.6 2097.9 438.83 22602 94339 146.3 497440 5196.9 20678 73.22 219.45 10208 31256 58553 1097.4 2816.7 9555.6 94010 23982 3957.3 13400 20039 3007.1 1317.3 5487.7 365.79 17231 4749.5 1616.2 15053 58120 4763 24919 28245 17995 14136 3005.6 46751 85184 46229 5780.9 156320 804.2 5244.4 15096 149800 237820 365.75 8381.2 10471 18640 219.45 211050 4137.6 10056 327.81 106750 13648 4834 6658.9 12812 878.08 119320 14968 13026 25553 13642 11214 219.45 20023 181430 5232.3 4773.7 15901 5571.8 184470 1076.2 1502.4 1191.4 16188 6668.2 59305 293480 32599 9924.3 85167 2633.3 3986.1 3457.2 998.48 6105.9 444.29 21324 43856 731.5 1537.2 623.98 PA(18:1_22:6) 25720 25276 4170.3 72952 35805 16380 24959 20296 45621 36065 31421 24215 32508 45482 50334 27496 29844 38619 72957 144690 50491 39206 76213 33250 31637 34917 19317 358140 48084 24229 38412 8720.9 51146 23070 24703 23115 25707 21304 27060 16177 28659 27307 34175 57610 21193 17052 40041 16476 43942 20578 271540 40630 24615 29145 25091 18155 24439 41817 9717.2 28852 27933 15296 25577 19581 52061 28979 44569 4844.4 4682.6 44990 38053 30334 50364 161470 58190 18340 27112 27589 62644 41454 12603 30565 130840 40909 68211 21867 48839 86013 164770 26867 6688.2 61730 33695 186070 33819 22718 14510 31375 26605 18250 27501 26520 LPA(16:3) 18061 13999 51900 25836 17935 12538 18382 11466 23289 15468 7816.7 29196 11042 27446 10742 8794.3 23745 24490 23790 17466 31743 14601 26505 25335 7210.1 34715 27354 30443 18046 65035 31433 40741 26215 57048 53378 23732 53120 30266 25124 59578 59013 17206 33070 28501 18489 29481 218280 22056 24823 24332 68052 6635.3 30035 44107 17939 39611 18898 33095 19404 4955.9 13887 20895 13400 20507 24444 18750 22283 90078 97214 40366 35731 19783 44139 48610 33009 43345 26912 32276 35849 37692 34660 37268 31685 24133 29689 45434 21968 42853 25351 22425 17874 24881 29260 32358 31848 11409 32814 8658.3 26742 27918 24250 24932 LPA(18:4) 3224.5 13040 4570.9 12058 28195 8311.9 9609 16941 8632.7 9553.1 4581.3 8591.4 6165.6 17421 5313.9 6514.4 22207 17569 14315 5046.6 14116 12402 22534 17592 2856.6 17717 28299 27641 8184.8 14406 16332 7374.3 21688 4487.6 12807 9242.4 10345 21130 13909 14191 6430.5 8889.2 12161 39768 9471 11750 8100.2 15808 18496 10426 9406.6 3950.5 1604.5 2835.2 12907 7656.3 5958.3 10343 11144 2515.4 5150 15670 4304.3 11642 15420 13103 17950 6776.9 12102 17225 11499 12628 35495 22696 21627 52326 10496 16919 24137 21761 21824 18760 20517 16141 18225 30808 13951 40860 19184 20863 4998.9 20019 8934.3 20990 30572 3189.4 22790 2893.8 18540 18492 12313 17925 LPA(22:5) 1608800 32268 165410 19321 241200 55918 106490 220120 156710 542010 137530 463420 136140 870710 69610 34565 658910 396560 188990 233240 295750 173390 114840 226430 98750 56788 113380 198720 176420 101660 148500 544390 346950 83659 29367 5901200 85589 72255 1143100 464200 459300 284980 353320 235740 533360 334190 317130 29386 56851 1696900 734150 77272 156700 410680 1425700 95387 47439 2849400 299340 52325 87351 20858 360500 301240 224180 215700 176720 277080 86944 164720 1416400 102430 184750 94763 228770 270520 291000 180420 106320 405840 142730 52634 195460 343430 306210 386480 544210 385380 104010 118900 89009 122460 192970 130290 94470 192530 102520 132290 522790 104330 311870 36202 LPG(18:3) 153040 3116.5 327.05 116.41 760.79 324.75 3083.7 330.11 2049.1 13092 108.88 271.4 116.45 29482 959.83 1278.6 7563.9 3672 4397.4 435.73 568.59 1333.7 9608.5 1127.5 232.94 1493.2 1005 232.91 1201 738.46 432.59 221.55 855.45 107.84 689.06 726690 108.88 1818.3 3657.9 510.21 1930.9 799.69 10603 751.96 1091.5 322.97 1271.5 690.04 551.13 1630.9 2475.9 1414.1 213.32 989.06 2035 216.91 552.89 95721 1966.5 307.85 540.42 868.51 209.13 699.74 1205.6 1520.6 4079.4 215.5 1601.6 22374 60385 2576.5 1732 1829.8 224790 1041.6 1197.7 373870 1345.9 1256 14811 4178.3 2335.2 53267 71407 1497.3 69547 1517.9 1330.3 15987 219.01 1804.7 538.64 70268 1641.5 18656 2002.4 50448 36908 3412.2 10561 649.5 LPG(19:0) 75748 17389 13616 32213 65395 7156.9 10908 94609 3744 17712 2289.6 25408 6528.3 22189 25271 5123.5 38369 25943 11890 5048.9 9528.3 93123 40811 31335 589.48 23180 18012 4379.6 5624.7 846.64 13099 7276.1 19003 20606 3231.7 78534 566.25 12924 28773 9398.1 8978.7 29618 44458 143350 58443 8203.2 4953.5 1255.6 12017 65666 23233 29134 9268.1 9112.7 62894 4766.6 4701.2 182580 10555 11899 5691.9 3196.6 29674 17042 32823 15052 6690.9 4014.3 1433.6 50333 17718 10073 50219 11325 6648 20929 27834 24434 49516 100410 27633 17201 106740 19738 9973.3 99071 28803 83598 41066 18574 11375 7906.5 7931.8 32848 57981 10854 10900 6727.1 35822 9667.2 13500 5040.6 LPG(20:2) 7415.1 2331.3 30416 23721 21158 9864.4 11329 5245.7 1241 18203 6668.6 15739 2187 24319 690.52 173.68 22740 50335 6877.9 1853.6 2769.7 23724 5903.8 18123 252.35 14817 3293.4 4173.7 5479.2 6979.9 32528 1182 28843 28995 536.72 45131 2043.3 2208.8 26362 1645.3 425.87 25571 444.26 17632 16142 15294 6154.4 2697.1 5566.6 42582 7933 4539.7 3302.8 35604 8140.3 220.78 4881.4 109160 5477.6 7865.4 672.98 2964.3 10982 566.68 38765 788.9 8673.2 12395 511.93 11086 83398 44240 9140.8 1242.8 40593 2507.6 65471 23079 12531 25067 16222 5613.3 1729.6 19616 29046 48598 18237 29340 459.2 24892 3765.5 14500 2174.9 61063 16940 5957.8 3421.9 7522.2 129850 1422.3 13334 826.52 LPI(15:0) 11344 1175.8 8320.5 21070 4493.3 429.66 25848 280.17 35848 3816.5 446.94 25764 332.91 12783 222.66 222.79 19157 12113 14423 111.28 245750 26837 5818.9 17800 335.75 23188 29210 968.49 29368 15277 30895 12647 125440 222.57 322.25 35926 7994.7 11232 84432 12678 15546 8933.9 727.61 8675 35244 111.28 874.8 2829.1 26258 58230 2130.7 13714 223.25 451.26 15137 10385 429.48 106490 27563 8119.3 9907.2 16682 25135 8331.5 7422 46383 38268 19773 16628 22069 76833 14659 182280 214.74 1947.6 22489 20006 12018 115340 101270 53363 79611 24181 13034 36765 119660 7521.9 218730 26831 668.52 531 8495.1 55785 56067 14573 12738 18929 332.91 944.93 14486 2564.1 115050 LPI(17:0) 43631 725.36 5891.4 121.5 4643 216.95 477.48 247.62 2264.5 20279 3721.1 7666.6 8642.1 30339 112.4 10034 1351.4 12277 692.45 11278 143770 8747 7709.6 37262 195.38 951.68 10387 1019.1 1323.1 559.56 4472.8 9988.8 19993 4512.1 439.38 15412 1011.8 1347.8 6290.8 12717 8463.8 425.95 8199.7 6014.6 38943 12293 5708.5 337.95 5856.1 49484 12418 12936 64.454 10490 48057 1146 7063.4 48220 8499.5 2517.1 224.67 1266.4 60638 55463 96.696 1596.5 8818.8 4581.7 5435.1 65462 23615 129.37 30390 1879.3 4356.1 2205 5217.8 755.02 15447 16403 6164.7 3160.8 1537.7 5255.5 4550.7 29828 22725 58938 1588.1 1695.8 3743.2 8053.4 5451.9 31989 5126.2 3993.5 3375.1 3825.3 39060 1438.9 34155 20111 LPI(19:0) 16501 68.891 3221.3 4787.2 1989.8 59.881 79.422 918.77 1091 11210 1222.7 9286.6 13473 13219 846.27 5425.8 4720.6 5395 61.467 10132 298.5 2365.4 932.72 43087 198.94 448.55 458.45 275.53 1091.7 354.19 182.1 3872.8 7491.1 4455.8 316.54 59.588 59.535 100.17 1074.6 2193.4 724.23 340.45 1891.3 97.23 16677 3974.1 3873.3 119.12 3355.8 12999 8033 5664.3 59.535 10682 16675 79.023 2396.2 4207.7 167.74 2619.3 177.36 138.91 24825 58523 299.15 478.65 2375 3753.7 822.93 16195 2959.9 566.43 201.21 1081.5 319.72 2943 1156 522.19 706.61 198.45 3008.5 80.178 1893.6 1185.4 1414.4 2082.3 9130.4 427.67 158.84 3157.7 870.03 9383.2 2295.9 7256.1 402.63 514.89 553.62 169.72 8036.8 158.87 17511 477.14 PA(16:0_20:4) 3548.5 4362.1 6789.5 6347.5 6247.1 3907 1936.2 27890 11702 1459 1992.7 3557.8 3337.2 10740 2915.8 993.5 41264 21604 44794 9543.3 6064.4 19024 4852.9 1910 973.15 1935.5 5546.1 1930 3156.4 3678.4 4494 1418 4404.7 1454.3 1452.5 1942.7 1456.5 730.39 4829.5 2425.7 2838.2 970.49 8502.1 13662 729.56 1455 7795.2 7910.2 8721.3 9120.7 2434.3 3867.9 1936.2 1001.8 4356.8 1452.5 2895 5832.3 1939.3 1811.2 973.15 1138 3873.8 1926.1 9673.3 2094.6 973.15 1641.7 3414.7 7356.2 6786.5 3396 2421.4 4843.8 3377.9 14615 3865.8 3873 4980.1 6062.7 4357.5 1454.5 4606.8 7082.2 1240.1 6831.8 964.92 34270 23501 8330.7 2909.7 8969.8 8747.3 5713.3 14626 1936.2 11617 3405.4 39075 3395.2 23349 4306.2 PA(16:1_18:2) 1936.2 1212.4 8236.1 3631.8 268130 9586.9 17824 3371 968.82 24458 9 1081.2 5334.7 88022 1454.2 3416.4 61143 123150 32068 3393.3 6073.3 115440 26201 2205.9 7839.3 67978 24419 39534 4910.6 7773.8 49512 1902.5 1943.5 1923 1361.5 78269 130260 7340.8 7750 993.83 9 3643.7 1455 100280 8714.4 945.81 908.12 5945.2 75823 133320 9545.9 21305 968.82 1948.2 1356 2914.3 216260 32240 69988 968.82 22409 970.49 17806 134130 264900 19485 6079.6 21700 112890 452500 6810.8 257870 130500 57550 5252.9 9609.9 280440 68794 41975 173040 30028 24871 54762 35354 50617 69964 49113 43005 120860 7744.9 79068 2913.7 24401 12752 58839 730.39 28199 28057 130900 165300 7876 1704.2 PE(O-16:1_16:0) 59691 42234 123130 39170 641380 23081 117300 642920 116870 38497 24451 131850 122820 97440 158450 25786 114100 181250 326320 19816 38834 330060 526890 94908 9495.7 33109 42415 97859 28251 9698.4 67281 18769 45490 96266 45105 40139 4773.2 45611 50103 50431 15602 12195 19035 87554 86913 22221 146900 73737 431020 36734 31285 81415 13120 98362 113000 77325 54044 2436.1 77139 68080 1671.7 38460 176000 38853 303280 20595 101730 33817 11923 44898 62248 29507 190220 660660 13051 559680 92516 49598 1105800 218260 85427 789880 211580 73829 68060 739100 63896 267700 85293 44342 65316 85281 7529.4 92447 179140 35961 418440 91050 72160 9848.7 124300 26663 PE(O-16:1_16:1) 34130 178400 153400 33817 1924900 4729 51074 506550 76770 42032 817.85 9746.8 113970 5054 80895 418.75 102110 112210 94860 36962 75394 100220 4806000 14647 9 77761 4707 153680 2952.8 35062 115610 12962 54896 56998 223490 8087.7 2501 206650 12993 36844 9121.5 4448.8 52315 37377 45843 6417 52673 178380 139880 19288 50024 53946 2439.1 40569 4259.6 127010 72232 829.41 81740 57679 832.83 1727.6 133970 3386.3 2501 1252.3 329440 158170 148990 33540 9603.4 14531 85563 320390 15461 2311300 587190 40394 751980 154840 26718 812640 455340 53094 51607 1017000 32993 28013 121270 157420 120480 197830 334.33 247990 430530 1252.3 892330 4651.8 23147 18845 48186 3876.3 PE(O-16:1_18:1) 206350 26853 391170 14776 2043100 5261.5 56489 593310 45607 96823 32103 8972.4 113070 89736 343890 7150 119640 33531 48692 25612 253150 938810 387320 309650 90589 75717 50538 289590 18677 19251 195130 40546 80751 240940 22634 2672.1 1423.8 19227 16174 53090 34841 3825.9 23525 84760 50516 8445.1 180030 171210 215610 5524.6 36225 937100 2816.6 244430 13831 105100 1749700 1593 31955 789360 1657.5 93673 345990 11640 105460 1268.4 107630 492670 63388 15834 93998 48907 18666 978140 6398.1 658100 102740 16524 686130 143220 30497 361910 677620 20087 28196 641630 33005 56894 54879 27696 34604 47681 2034 75053 10404 2664.3 192930 8728.5 11482 115390 7881.4 10570 PE(O-18:1_18:1) 119370 468.04 246530 28017 647140 127.34 23079 50073 13749 16728 18153 6719.9 67669 121640 161130 1479 40335 18471 13247 20374 294140 1402700 81754 210550 82435 49238 24247 82233 517.2 13149 68872 78178 72785 147100 561.05 260.06 439.49 20697 8314.6 9921.1 36099 850.78 8015.5 6482.9 16151 4173.4 87229 24458 72266 368.47 24793 983350 3920 164190 5701.1 8115.6 1287300 177.93 14398 904960 1169.4 83186 466400 14875 31361 384.65 9110.3 343400 638.51 3543 142050 24738 5612.3 327800 107.2 222860 80331 3518.1 211090 43711 25128 112310 283220 9823.6 35563 314880 14858 19419 902 12014 17986 30882 1546.6 7127.9 1594 386.41 83315 1077.2 27393 103460 2182.9 11018 PE(O-20:1_18:1) 18919 1323.3 34585 11646 121130 188.62 4088.8 12800 3258.8 4350.2 5660.4 1377.8 13576 28046 37054 1172.8 7945.5 5256 2637.8 6280.4 58990 223910 12585 57511 21590 11293 11298 14384 1148.8 820.7 17295 23009 20607 26313 311.29 194.96 63.413 4654.9 3796.4 1926.6 12176 500.94 1812.1 511.25 5017.7 450.32 14732 4094 21178 129.15 5040.2 197190 321.03 37888 228.8 1959.8 254030 159.97 2537.5 213960 60.106 19228 137380 4345.9 7900.3 1043.9 830.77 70903 222.59 3070 29353 6831.2 1498.5 70723 543.25 50672 16762 128.46 43331 8162.6 4725.1 21022 68975 2412.4 5966.4 72910 1438.7 3195.2 222.98 2705.8 4044.9 6564.1 500.47 2947.7 185.01 323.68 21138 373.68 5870.9 23583 3694.3 4928.6 PE(O-22:1_18:1) 5569.7 79.81 8874.6 765.74 22027 150.12 1635.8 3199.2 929.13 1120.9 884.97 853.23 2510.1 6644.4 3258.2 2322.7 1693.3 963.51 898.24 405.03 17262 51655 3611.2 13824 6158.4 2155.4 3397.6 4333.5 155.19 152.65 4419.7 6684.4 3009.2 5208.4 47.334 51.129 47.357 515.14 48.277 49.703 3797.9 101.71 145.88 156.31 2107.5 152.7 3201.9 1394.6 7046.6 150.19 241.58 63555 143.89 12474 253.07 341.84 85775 102.1 469.12 74477 249.48 5611.8 47788 151.91 1762.8 101.25 256.41 22916 53.383 942.25 6241.4 1356.2 154.36 17012 102.12 15241 4874 98.44 12766 2445.9 1544.6 6639.7 22479 692.68 2299.6 19446 508.68 745.17 191.27 865.12 653.64 3252.8 161.31 362.07 453.26 430.14 4712.9 305.33 1610.1 4744.5 195.58 1271.9 PE(O-16:2_16:1) 1581.8 141940 123000 55901 1157500 1032.2 13477 152620 20713 16148 9 3100 29898 1568.1 70068 9 60489 7645 23334 27962 8856.7 83183 2108300 1539 496.84 71834 2059.4 28600 4271.6 55784 28778 15557 20065 29235 220780 1548 10335 151120 1539 12230 7181.5 4022 41231 11736 20258 496.67 14817 202420 46204 6948.3 53638 1018.8 9 11870 1005.2 24058 1548.5 463.7 23237 32874 3087 2647.1 8108.7 2576.6 3723 2664.7 74272 388350 17620 33004 2665.5 448.72 28711 235130 8173.7 1932600 506330 56074 362240 68420 7648.8 740440 177970 14319 36986 545860 14192 7260.1 108080 201770 33504 112210 532.3 177560 531370 993.5 692520 512.49 9165.2 3642.5 4106 1538.5 PE(O-18:1_18:2) 100770 2285.7 141680 12118 361350 105.34 25248 19376 10374 13681 2571.8 944.32 28955 123960 30527 1053.4 39216 8209.3 5484.7 6639.1 366640 1064400 110980 91570 45336 27961 30258 35412 528.34 7521.4 121250 16816 62055 131620 158.02 104.69 210.64 15846 5953.2 2457 17293 315.13 2700.3 825.26 15525 3950.3 41138 31660 26815 3140.3 13835 688750 2001.4 200550 2659.7 473.26 1184700 315.98 10106 818540 314.99 102650 403660 6028.7 35523 1790.4 5790.1 263030 107.32 4177.1 175470 21550 5092.1 533790 318.95 202960 59938 1268.6 69627 17815 25079 73213 396850 9378.8 6485.5 250730 5616.7 14137 1758.5 12593 18413 60305 1809.5 9478.5 2108.8 104.64 131020 3192.8 14341 131850 1591.5 7797.5 PE(O-18:2_18:1) 17304 14478 31884 1842.3 240300 100.83 1427 41815 4055.4 4791.2 1319.9 1226.8 15099 10639 56280 103.12 2547 305.98 15977 1425.3 389470 164760 47924 9663.7 2741.3 12988 1198.9 30433 258.72 4669.2 28749 2342.6 6070.3 27334 26179 197.17 205.02 5089.4 3356.9 1338 2861.2 258.57 1285.2 926.66 2778.5 1307.5 18784 41446 443210 763.29 15279 189210 151.62 27823 153.2 407.12 335360 610.34 1543.6 140580 201.96 12282 29600 1826.1 15863 838.83 13572 29772 67063 866 2338.3 1639.6 4179.2 474930 19519 192830 10976 34615 1660600 107880 912.16 1293000 99582 7980.9 203.49 897190 2124.5 31039 14473 4020.2 3485.7 1668.8 101.75 5174.9 9914.7 1735.2 2628.8 456.57 4172.5 28884 610.19 1335.6 PE(O-24:2_18:1) 3861.9 158.04 15752 9757.2 25906 49.927 791.09 1097.2 528.75 1282 961.39 1034.5 1766.9 6499.3 4069.6 477.64 2246.7 152.96 562.77 3947 16144 40248 2899.7 11244 5089.5 4887.6 2572.2 4790.8 1334.6 898.42 4506.7 2610.7 2274.6 5531.8 50.377 258.07 9 374.85 896.93 797.06 2087.9 52.56 160.4 314.66 843.69 97.245 2066.8 1207.5 2302.9 106.76 418.81 42922 99.99 7307.6 571.94 52.222 65132 102.6 938.32 42644 106.78 2835.7 19743 911.74 1456.2 106.29 529.64 10840 155.47 832.46 4896.7 1102.9 104.44 20849 105.37 9348.6 3242 107.23 6993.7 520.81 779.53 3342.5 16909 668 2126.8 11187 456.37 206.96 52.582 266.67 207.09 1686.2 203.35 315.18 152.98 101.07 2463.4 268.09 520.99 2400.6 126.63 157.59 PE(O-24:1_18:2) 2062.2 231.42 1098.9 84.419 3868.6 42.189 129.15 126.5 45.243 398.58 42.189 47.58 576.65 3608.9 353.89 43.029 815.3 296.5 85.219 135.73 6287.4 25504 607.87 1464.7 838.27 215.64 708.62 1301 43.05 140.94 1122 212.67 338.7 782.3 48.421 42.701 47.826 41.041 88.888 47.58 216.42 95.694 139.01 43.05 863.69 45.53 455.69 358.38 1131.8 138.23 43.05 17532 80.442 6357.5 42.189 143.48 25589 129.87 45.899 19312 9 3447.8 11006 84.419 1450.1 90.59 405.08 3765.1 79.909 43.029 2927.4 393.97 187.12 7974.5 45.51 3946.6 815.23 42.189 1028.9 303.11 275.6 2313.7 6069.7 328.74 90.487 5296.1 44.403 319.3 333.99 45.243 42.168 1557.3 43.173 84.337 216.2 43.152 2512.5 44.854 450.03 2269 45.899 45.244 PE(O-16:1_20:4) 32826 627.46 176020 3807.5 109960 9 4981.7 5714.4 3709.1 23309 1212.5 848.32 20805 21129 28691 1486.3 24695 2604.7 418.75 21205 147050 235040 101200 11561 7580.1 40071 14886 52403 1569.6 4439.4 101700 4550.7 12600 62151 808.74 4963.7 2566.3 25993 3853 7968.2 3065.6 4996.9 832.67 6512.5 2623.3 6761.9 24578 26349 13921 5889.8 5379 282450 418.58 54692 2180 5025.4 1781100 4291.1 3841.4 177510 832.83 9139.5 187650 7197.1 1035.7 418.58 6269.8 100540 1248.5 5448.6 92189 13705 7339.8 422990 437.23 250030 139200 1250.7 64131 30238 23282 44322 232880 4043.9 22491 131080 11463 18018 8620.8 22584 7821.3 36471 1268 838.09 7290.5 8555.6 16937 3283.9 27718 152010 413.75 11790 PE(O-20:5_16:0) 63397 26497 91090 37151 542990 28842 68382 1631700 18059 10572 8829.7 107240 48285 183660 61385 17298 419690 277800 318490 229560 88813 319760 364760 236400 6520.9 25558 11137 53333 5438 3891.9 9491.4 11526 54895 74126 26518 22795 6400.5 9479.1 260050 111440 5062.5 38426 91891 93547 73097 67274 23329 10272 58372 568110 1615 137230 32830 58173 103690 88329 41372 63110 61678 28224 9249.7 45954 278110 90488 9012.7 17494 146110 95202 28973 13311 101030 9923.8 183580 195370 5573.7 432800 452050 188790 379410 226400 24141 490430 123740 207300 27503 452990 148410 1168200 217160 276290 11903 365910 43408 36302 90483 11351 548280 48764 435850 49630 244810 26603 PE(O-18:1_20:4) 39007 3326 103070 3214.9 91232 241.81 5872.5 12882 6449.3 8042.6 712.29 3942 27106 12546 18480 362.05 7721.5 4424.8 3358.9 6745.7 83187 259680 39127 15839 19921 16988 13743 11726 479.04 6294.3 25519 14098 16297 81469 481.23 2520.3 2754.2 9874.2 963.34 1700.6 12450 5848.1 3037.8 7879 6924.6 6597.5 38887 23178 12854 3488.3 11148 277030 7395.5 84558 2883.2 1557.1 1300200 3743.3 576.7 251800 240.89 25382 115980 9560.5 13098 2051.5 5991.3 123960 5855.1 5851.1 61938 10656 2430.7 338250 354.89 184800 36477 1922.1 54159 14700 14467 26332 131860 1775.2 6293.3 108290 1837.3 8611.8 8218.4 5736.8 9103 13669 3502.2 600.68 4661.3 2498.6 34472 3262.8 11728 66203 600.68 781.13 PE(O-18:2_20:4) 9411.6 3729.3 38855 2485.7 46372 9 385.11 7805.9 1223.2 8352.1 327.5 9 3234.7 6081.5 10415 686.34 3765.6 6891.6 4452.2 2831.8 29255 106360 54103 2761.1 809.07 6966.5 5376.8 3405.3 2487 5453.3 23555 361.64 808.74 15418 2357 5804.5 2563.5 2366 394.11 3692.6 808.74 1212.5 393.94 8558.1 5398.7 403.76 1165.3 7749.2 371.3 2450.7 838.42 89831 817.68 13590 1578.1 1156.5 414200 779.05 1108.5 59099 908.79 1651.6 49813 6129.4 9517.5 1183.5 403.76 32438 1213 384.95 13532 5371.9 1972.1 232730 414.08 74766 29682 809.4 18174 4305.3 5009.3 7763.3 79064 744.04 10096 63678 394.11 7914.5 4193.4 7299 4933.5 12784 370.96 789.06 2673.7 3550.5 14497 2474.9 1606.4 66216 403.76 1568.6 PE(O-16:1_22:6) 6963.2 9 29022 899.12 18941 742.04 9 1382.5 453.55 2547.8 9 1387.5 9674.4 5969 4127 9 1386.3 921.13 9 2767.3 35551 48385 4128 8284.5 460.54 8789.4 5077 2298 3697.6 3705.1 43341 697.7 12466 6882.2 1483 496.67 459.71 9136.3 1385.7 4590.5 2313.9 453.38 3230.7 4158.5 2772.7 5075.1 453.21 4135.6 3950.3 9680 2274.8 72303 460.54 31639 462.04 6461.7 647740 2311.7 1356.5 40537 920.79 4599.7 52889 460.54 6917.7 1383.5 457.38 42801 929.13 1860.9 17907 6879.2 1393 18354 463.7 17490 14508 9 3227.9 1839.4 4632.1 1393 18333 925.46 898.78 13426 453.21 2783 2303.8 17060 1368.3 1356.5 9 453.21 457.54 1841.3 2318 5106.3 15175 52810 907.79 4130 PMeOH(20:2_20:5) 30874 485.85 13942 485.85 3451.7 969.53 2495.5 1502 973.15 485.85 9 1490 993.5 60320 484.51 3489 5924.1 2176.2 996.83 7896 36623 15296 1458.2 9 1109.2 7775.7 997.67 1448.5 472.36 983.52 8882.8 9 23110 998.5 8358.8 6855.3 483.68 485.85 2028.2 483.68 452.88 498.5 486.85 497.5 9 1361.5 1505 484.51 6346.8 16272 3243.8 511.99 448.88 539.79 496.17 496.17 1459 29683 1469.2 1014.5 1360.5 59839 449.05 969.36 3400.6 7485.5 485.85 1489.5 500.17 998.5 13743 27602 12281 4849.7 4450.7 4898.7 1453.2 1950.5 2479.5 5193.7 4874.2 3043 2416.9 47809 2509.3 2451 36623 17281 7340.5 10240 1988 15082 2427.2 178920 8870.8 10286 14513 1963.4 57914 70522 24100 29069 PC(16:0_16:2) 2919.1 89824 66562 35573 26564 2307.4 74931 14378 121710 63188 4427 8454.3 1719.6 14377 65462 2545.7 98195 12249 69170 69548 12703 1581100 5425.8 35289 1213 127150 11516 122590 1616.9 57190 73189 4586.9 2095 51152 74548 9659.1 3236.5 348400 59144 90632 739.37 3172.4 112670 2675.2 14991 16793 15670 115430 12780 2247.5 24640 98669 25323 28474 28786 141300 24395 3599.2 5751.7 67539 1674.5 8389.9 72290 4144.9 120300 771.38 111440 34377 31348 1183 205270 860.76 17040 7044.7 678.46 12163 16736 3622.7 10736 23184 24495 6123.5 15866 42272 1036.5 36080 1651.3 92475 37883 780690 27403 64277 880.77 5068.7 25460 3036.3 43178 829.79 12289 38838 11520 1775.7 LNAPE(16:0/N-16:0) 1264800 333440 313950 381290 1291500 122650 264210 233150 2450800 2144200 33694 1883400 1147000 3898300 11297 273180 1244500 2627600 303990 3600200 9028200 683440 910470 957450 9351.6 545140 910520 44005 371270 30363 4432700 286000 3372800 187610 340950 5273100 189790 107270 2397700 325800 244320 509960 982670 5269000 1909700 123980 532560 36344 1158400 7286500 142480 54683 105740 88060 2525800 538280 76997 5007100 1264400 38260 533980 995020 802580 2125000 3104600 3595700 4240400 1344500 259410 4480000 2769100 2652500 3047500 192670 5258000 729810 11838000 1699400 442210 1191700 3632300 234670 1570900 1708500 1951000 5280900 6752900 3675500 1360700 2303100 603980 6358800 1298200 3077200 543800 1179300 2203200 1227800 4721500 3660300 3049900 1389800 LNAPE(16:1/N-16:0) 159640 558580 444390 80952 2549400 14876 31336 6562400 615120 62318 72974 33911 648780 93265 569300 1347.5 742740 91464 641130 635980 457540 379350 3650300 474220 45704 119420 35443 3436600 178130 246620 105170 1799300 394700 397890 215410 15628 1048100 657920 248830 158320 711410 68876 1829500 278290 465240 226080 1122800 52951 633420 1491600 4386200 836730 22045 706880 75734 992620 204630 11897 134140 199200 10040 44395 2229400 145090 77632 63677 102450 1396800 2794200 68944 261430 651260 1283100 1192200 78708 849710 1102300 245550 811770 1101700 40635 323200 107970 78564 84296 354130 483290 121690 99464 378440 1020100 471440 51500 58373 355190 7328.5 840750 28281 185520 244750 65790 210930 LNAPE(16:0/N-18:1) 166730 453850 585860 545020 5470700 9135.6 146820 4004700 452040 131390 139410 40782 363130 185210 553880 1986.7 816640 112820 239760 312880 1139400 1767700 6507500 328640 131270 310080 49473 2009800 186270 318670 204070 978480 659300 1699900 117750 48964 459140 498140 956750 84126 439680 115590 600800 579200 230470 173320 443890 15652 267970 3867700 1642000 747600 44683 251120 156840 460500 228270 138230 481090 451170 1317.6 72143 682300 153590 197000 211280 385080 1058900 1413200 11878 447550 1041500 926530 1858200 251070 1151800 1425600 310950 5634800 1942300 245520 3758900 165420 173780 112800 2350300 538500 1156700 409210 1026800 632620 1330000 233980 45479 392560 71623 773910 230550 669820 310900 74831 542610 LNAPE(16:0/N-18:2) 2208900 1420000 769560 3975000 2652200 575260 1660200 1319000 38903000 908430 132650 1105500 669060 36256000 72551 5759100 12790000 35820000 2214300 1977000 80025000 2316800 2969300 1086400 13911 1456200 641150 556950 183580 519500 2387400 24714 92952000 112610 832760 9682000 580200 195010 5588700 79521 33260 940110 27956000 9074200 1208500 48081 873460 283030 3419200 62447000 79340 36862 40178 25440 33285000 2031400 13940 78241000 3529800 44088 117010 9111300 9989200 844360 25483000 62106000 25773000 1110100 5097300 92394000 12518000 11346000 37317000 366660 28223000 754690 26171000 9368600 962730 1778800 36231000 1227100 5147100 5454700 1393800 2646300 4933400 8346600 1131100 13296000 1260200 6166500 14761000 26220000 3422600 2070600 7196100 1029900 28468000 12119000 3500600 5756200 LNAPE(18:1/N-18:2) 200280 70730 102380 44136 133970 898.78 3597 193090 83611 24900 922.46 16959 32064 161610 17542 12397 18635 115050 58917 42258 320960 140770 4050900 67597 453.21 36545 22888 51222 5486 75480 333460 22485 559350 122010 30098 35256 53408 42957 96352 17648 13276 32550 365470 96105 40721 30673 135460 3616.3 49132 406320 183480 142150 13694 75251 112540 36740 232100 351430 40186 57709 4504.7 55648 165300 42951 19763 134290 47906 62745 384880 384900 70688 69332 119740 59501 95176 5393 112730 50786 72116 117260 124830 81945 56186 56201 8253.9 219320 312070 351500 3651.8 40538 85978 251330 40281 134230 5932.4 22818 26306 43365 260890 43182 97937 84166 1-Methyladenine 11617 71141 84691 72981 181590 14468 163690 25129 25235 1906.5 134330 36601 6306.6 21785 17372 35187 171200 58869 132690 7560 36371 153310 172010 20757 397010 45378 17679 84719 16357 17973 37674 73986 1250.3 47140 18306 33810 20356 124640 6894 90404 69823 22402 36540 116700 21214 42574 6933.5 84909 40068 37079 16801 11651 100080 6928.8 87262 47688 112740 98664 25894 15529 10995 65799 8696.1 33077 156800 42161 6617.8 20793 7253.5 49191 16355 15081 77178 104770 19537 133350 81390 56219 160060 70595 22073 110150 195950 85493 515900 97729 148850 123170 119040 77411 32605 25044 32586 46336 84899 5691.3 173470 43903 156570 60108 21430 31397 1-Methylxanthine 1023300 3932400 5368500 2481400 2685800 7290800 18532000 1161500 3623900 7133800 5078300 11381000 8020900 17331000 4306000 9747500 38049000 11261000 49608000 8159400 13116000 1110000 6491400 9927100 3568400 15818000 12248000 511370 5419000 3671200 10334000 11473000 17704000 3622000 8506900 12255000 2108400 11245000 15514000 5332200 10545000 13638000 34857000 14132000 6189800 8745600 4821800 950570 10905000 26022000 2554100 5220400 9149800 14142000 12191000 8326100 7333000 4677600 18140000 545140 5197900 8199400 1783300 19197000 14559000 16132000 4841900 29292000 4421600 12119000 7417600 19057000 21657000 37196000 10342000 2473800 21625000 11234000 31189000 58163000 6071200 61316000 24919000 46168000 21828000 13488000 5897800 48762000 25096000 18970000 13760000 27983000 11307000 13553000 65827000 24823000 2475100 18477000 12656000 8273100 17796000 29412000 Xanthine 64390000 288830000 307780000 332640000 312340000 242530000 642430000 185240000 219350000 140680000 122310000 346860000 58524000 139440000 234360000 178850000 506990000 200430000 455390000 61708000 325350000 397660000 656760000 247650000 71209000 288600000 213450000 228480000 110890000 147480000 242710000 212430000 128380000 107020000 305430000 205730000 50810000 343310000 352650000 353140000 218770000 425470000 132570000 320200000 170750000 405940000 69250000 296940000 97635000 399240000 123380000 61562000 98101000 121760000 149050000 247600000 198590000 586300000 235860000 49690000 159140000 455480000 51114000 285030000 338010000 658420000 98322000 140170000 140340000 265960000 254340000 240430000 365870000 429190000 31969000 331000000 372390000 276740000 480010000 355380000 262920000 378550000 366290000 212910000 233290000 376160000 215580000 290910000 380100000 192530000 110000000 186370000 28602000 86808000 299940000 121550000 277510000 125540000 226170000 140890000 51284000 217850000 Adenine 179520 1216900 2343000 233760 7002200 30688000 2849900 3998700 1019300 112970 5057600 398540 181910 574000 1870800 648760 777220 1777800 946150 1182600 641380 4290000 2072400 212690 4170600 1095500 600910 11452000 223170 1728700 864370 1260100 866230 1387500 224020 276230 1308300 12859 413390 524410 1240900 1351300 2541700 3324200 299950 402390 231400 975270 3356800 1544100 600220 412290 25998 56297 677930 2151600 4793400 3175800 350620 321960 107110 47243 183110 384350 785450 1340000 757640 1729700 2222400 9291100 327890 764440 1618600 513230 2508900 1056100 1344700 2088400 2418100 852910 601880 1704200 6360100 1370700 2596800 1559200 1654500 4340000 2256200 2595300 154970 488190 344470 1331600 1250300 155440 3137000 562880 3041900 454210 30582000 2274400 Guanosine 3',5'-Cyclic Monophosphate 15660 2996.8 13992 18854 6607.9 522180 7898.5 18095 9660.4 19303 12732 15175 21251 100120 39759 18181 1209 54550 5440 6618.1 11533 12400 23022 32346 33832 1816 21191 19314 112660 1495.4 1498.1 3678.7 287740 5434.1 1825 49227 84508 4149.8 33916 7239 16477 155620 16037 304340 22944 26130 3294.1 3711.9 2114.4 50426 13069 603.06 3920.5 1874 15156 13947 1795.8 991540 72473 9 362310 5233.3 610.99 29691 17661 38624 25365 17565 7859.5 732610 13068 36474 4849.4 6627 25908 5544.5 29006 80276 45460 142870 58336 29696 46370 24005 275890 406430 145430 162730 80664 13950 3667.8 57672 64109 89047 22335 8639.6 24087 130890 246920 5450.5 243500 38413 Hypoxanthine 59987000 440850000 260380000 222850000 460770000 161370000 920140000 333820000 295260000 229470000 96073000 373150000 85574000 166850000 329460000 197920000 422830000 359220000 536120000 68372000 307210000 589360000 776370000 190280000 14896000 337050000 188050000 134910000 125310000 103160000 236670000 55398000 101060000 353080000 270250000 126430000 54035000 188730000 337220000 256830000 53136000 512070000 179310000 266450000 236840000 372260000 106810000 236090000 196100000 429610000 90641000 100830000 29203000 145450000 176080000 234700000 325990000 514400000 299980000 136340000 182260000 126740000 148410000 210820000 310350000 581470000 138320000 148480000 92895000 210800000 224780000 312290000 352240000 298170000 84671000 403270000 423180000 387890000 602590000 394680000 275780000 534120000 542560000 312020000 206540000 478700000 133450000 317760000 208400000 150840000 160970000 269770000 29621000 145780000 351650000 147410000 392180000 160800000 209820000 107680000 30279000 181970000 Purine 746300 469920 2850500 2461900 1171900 1646300 1888300 275270 531920 4185900 358110 753590 636500 5344900 1568000 890840 330610 1632100 102520 1290900 500270 262950 292290 506300 149390 11451000 12655000 38463 710410 996180 14674000 238220 576260 77797 588300 17578000 1201700 138480 4259900 182440 266650 1177100 9058900 3525800 797140 145390 315750 65328 12257000 5650700 328580 210660 1779 179590 234350 2397300 516370 608050 550830 73743 143770 10449000 46306 528640 7573000 326260 582570 137530 1155300 721390 10203000 168390 6539300 6525900 1629900 302380 3600100 3796900 947580 14558000 22558000 8074800 1763700 6001500 1446300 2327700 4341000 8511100 11090000 2862400 2575500 1664800 378660 1065700 24073 1492400 2413100 1893400 4142000 8050100 2141900 22628000 ?-Pseudouridine 834720 8835700 10700000 8761200 9711200 1228600 14803000 4298700 5314200 1715300 9092600 3039300 663260 3280200 2662700 1120700 31187000 4858100 25685000 862900 6322300 9603500 26714000 3598300 21063000 4758900 4602500 6270900 2310300 2957300 5362200 790540 6075600 5379400 5484300 4981900 2784700 9436900 4098600 8724300 852500 5614500 1267100 4509600 1264100 4347400 4433500 4760300 803780 6117100 5363100 2684400 1005100 534560 1526200 5804000 4091700 7143800 2585000 2085900 2709800 8285600 636800 3125800 6167500 11943000 1129000 3295900 2434800 4478900 3267900 2225300 8585000 7849800 945460 17514000 6687900 5192200 17433000 9819200 5895200 10043000 8282800 2908900 4651500 12642000 1307700 4114500 7037500 12514000 1912100 1815700 998610 22893000 5752000 569150 12780000 5653000 870290 2186300 152310 2525300 Guanine 1265300 426310 494970 906270 2441000 2177500 1741800 224980 1578400 1771500 247030 3478400 1998100 2918700 2312800 334760 588400 4609500 664090 144910 354170 1191300 1642400 684850 60532 600880 2663100 4417000 418230 2024100 848550 796000 1286100 196220 604120 4634700 1185600 2049300 1757300 9113200 1235800 1969200 297160 7950000 821820 1989500 421150 490610 1982300 2498500 2095400 25819 661060 95305 2520500 6551300 387690 2583200 728030 10007 1122800 6008900 51078 1198700 11383000 828750 356050 9905400 1743800 997880 3165500 1030500 1048800 884140 1659300 420790 1711400 5121600 1599700 2099400 2121100 1354900 750060 3999000 4333100 8117700 1455600 2980400 2199000 13449000 205410 4143100 828460 1803000 2747100 695280 817720 7299500 3013600 8690600 1405700 1397200 Deoxyribose 5-phosphate 6710.1 283780 89629 149130 440010 39702 206060 4333.7 34277 3548.5 5829.2 3393.4 2530.9 107240 97983 26062 345800 181500 301690 3469.2 296890 228600 395160 135740 25459 54498 58769 95426 3530.1 234800 78478 491.52 19489 190360 71448 36978 25965 94270 44520 76754 923.08 17913 7425.4 40239 21628 14781 2517 683480 13005 15498 1648.8 14263 2505.1 20421 17405 82506 32138 10417 11747 24187 4722.8 92859 11709 56079 45666 8652.6 23285 33281 245630 7559.1 13610 109890 364640 267510 7448 333880 41140 28967 574330 194350 32678 301540 269650 34746 23353 362770 17890 241910 64029 6092.6 26819 54681 7849.2 16071 580230 1509.4 234080 6940.2 12330 9921.9 11698 37791 5-Methyl-2'-deoxycytidine 15229 2040000 16476 438750 9336 189200 102970 1171.9 101020 199630 6638.1 67461 41365 35912 7555.7 27310 26857 283200 10889 126880 1221100 64437 128300 6218.1 12492 2716300 265250 4555.3 3117600 17319000 3221800 11713 152820 26632 11823 1090400 7780.9 37580 387660 8545.1 17213 29735 6989100 107310 130430 166720 299490 23137 2784400 733370 720860 21243 316030 59496 758800 76722 3431700 1357200 278010 1554.8 118620 7352300 30248 7733100 2156400 1356300 302510 20276 48585 71689 703840 422750 520630 5833.4 456730 58087 186200 209210 668910 1018400 357170 305990 999800 597400 213840 289980 63121 749920 44119 893370 66535 507360 200270 319970 238600 198260 70163 170440 104900 3345900 458040 820360 5,6-Dihydrouridine 32897 90136 109710 215880 136870 99460 509550 106890 188670 53550 152730 265240 20003 59631 177790 81133 81287 138650 81949 3519.2 69067 410400 201690 209570 157550 146190 269510 183220 119400 141430 215310 17963 205610 348620 426870 185450 129250 358180 178380 311390 18119 183240 42637 163100 14962 129870 49000 181840 34907 12174 76123 6943.1 26221 46381 10087 443690 17642 250650 9171.8 11203 147370 259560 45531 176280 667130 469230 56747 162320 126020 97054 276880 212700 246140 70199 30054 455190 158560 265680 671900 326020 241910 476030 28156 82201 127560 550100 63686 215900 288590 313810 53307 153130 43344 105910 451020 24823 193600 111050 78411 14542 22451 98718 2'-Deoxyuridine 503310 8367200 9468700 1005700 3537400 4302500 5242000 2119300 1212200 568990 192730 1360700 411710 165390 3928100 71479 5999000 1800000 8501600 9 487740 2696700 5150400 486580 229600 2817000 6347800 12926000 4102000 10517000 5979600 395100 298360 969620 7714000 2601200 10006000 10785000 6325000 18236000 432340 6141100 594950 2582000 2131000 9749400 1947600 9620400 670540 2001500 1293300 114900 52739 1733200 3815100 15001000 765860 1126700 1760200 535120 2354800 6384100 1381900 1217000 1641900 10817000 170160 9412000 8108700 545730 7022800 1547200 1677300 5100300 463570 4404000 1924900 3806000 6435300 3422600 3194600 3754300 1876700 438960 208610 2296400 717360 1992900 2141800 4129200 1231000 2325900 214070 527330 4427500 3342200 1179100 636410 367850 3302500 140010 2899500 Xanthopterin 21383 188330 65807 1650.5 123190 17602 94286 34641 91231 53499 283650 26173 155040 193410 3471.2 112970 401610 128120 467790 753430 658040 44761 227590 122960 234140 171180 96178 36631 183290 89257 318870 141500 80635 11229 156930 57436 31831 36252 220100 104050 65571 98885 255660 60513 107350 374540 430790 170150 120210 397660 170160 29470 160760 40303 161610 212070 93757 130750 291300 15484 114860 3542 174420 130020 163190 141180 145440 268200 271580 174850 350620 362660 380690 697400 156940 233580 127560 160090 280270 151750 235020 243860 294430 322890 113610 205960 217890 202520 337750 172400 705660 74316 67714 481050 252640 141250 676270 229100 134650 252900 123800 72784 Coproporphyrin III 11979 28431 10677 9669 36520 65124 20120 9 8573 53599 8280.8 4066 7735 81797 13279 4825.4 93996 19562 78173 46827 10292 42846 189350 71669 2344.5 18795 25939 9348.7 15720 58807 21801 93860 15792 8491.2 15479 38113 24498 7863.8 25458 2108.8 95402 28657 20423 102450 63801 11504 2044.3 1490.6 34021 86195 97356 7873.5 49701 6749.1 64146 6072.4 15414 45006 14924 275.07 8676.8 33105 86009 35730 16235 9766.8 33291 4094.6 20116 49382 25867 53112 82587 23244 39953 10325 59826 30476 62672 62053 24499 35720 43551 45299 62844 111450 54809 47736 42404 42402 16979 50993 59293 18906 19288 15942 41525 18398 24449 32871 19785 15077 3-Deoxyguanosine 5025900 7305300 36041000 7774800 6543900 13723000 4305500 5959300 5053300 6087600 687930 10185000 1740300 2701900 16311000 268240 6563000 12761000 4671000 98617 924850 3121800 3986600 4007300 1603100 9732700 53168000 69630000 10227000 85981000 12739000 1335200 14936000 92396 31445000 13169000 71064000 63617000 5097800 101280000 1965200 7672700 1410900 7136200 8930000 26372000 18872000 4175900 2753200 4393100 6979900 219420 4320200 9537300 8259500 94251000 1418900 1485200 5259000 553400 10243000 38819000 3674100 11146000 17827000 2281100 914120 50233000 59994000 1680900 69498000 3326800 2168600 4161700 2054500 2545000 2484000 19910000 11796000 9412200 9899100 7151200 2763200 1596100 2173700 11641000 4889100 11669000 5275500 42049000 2324800 7676500 6815100 2848600 15842000 13076000 1505900 5543800 3540500 28763000 907640 8195100 Cytidine 2',3'-cyclic monophosphoric acid 26633 67027 100090 338070 87031 1034900 39430 122470 72919 132950 47639 228940 236890 198410 198080 79987 53461 100010 76008 402500 49311 57370 91355 219470 255350 55423 52402 40708 703710 54621 14017 157050 331710 106410 33078 118460 293160 41074 66752 77538 147220 244140 63009 787810 93210 50943 22113 29924 51365 50656 514130 38357 606400 31548 80765 119500 11674 612720 157690 15832 732790 21822 101160 213330 94661 153560 188820 46836 64217 255670 37899 48561 33227 34032 82076 62138 144560 304220 195780 256240 129610 106040 51992 147100 388840 231550 554230 416100 78832 41063 29222 100450 153100 51307 138720 103680 47174 255410 213820 16971 250410 315820 2-Deoxyribose-5'-phosphate 88479 62986 216370 174530 87348 31225 941900 58784 120000 32290 31397 20938 46896 86688 35367 216080 175450 153120 259680 79257 1202200 149530 74893 49605 71059 359850 122530 148180 55967 181390 229250 66702 63469 23854 139440 108710 52301 17887 109590 5255.6 33390 33734 57640 36333 166480 22997 32518 78158 183910 61857 38909 120360 18753 47195 44296 30651 60813 77416 35301 51991 18888 17009 112140 50817 119660 39606 100250 17423 114800 171750 1355000 50820 239100 158400 92219 104620 123400 72263 66854 139140 144760 175770 102280 131320 39867 211280 43525 101630 330900 103510 38732 353850 77350 36733 90277 84147 150740 93250 16699 64282 134640 157460 6ß-hydroxytestosterone 65486 23901 37490 30133 28842 28580 30288 35285 26080 45348 39926 34743 41917 23733 29438 51790 27377 27575 31322 55989 20914 36188 47872 28244 67353 18598 40039 28607 31887 22796 30389 21153 26666 27654 35797 22784 25374 16680 32573 17678 25416 23511 10646 30399 40771 22941 18274 33892 27748 34934 25785 22999 30844 39640 18230 11874 43814 20926 37633 29021 45841 36463 26639 30109 43745 63374 37929 40518 11128 56366 25594 40600 35592 27037 36395 23134 32173 26488 21442 26283 27570 24591 24423 35222 41107 26229 42478 22646 30684 27168 28640 13905 33485 30843 29704 35682 31412 27412 26598 20044 56973 36933 7-ketodeoxycholic acid 266180 91653 848490 46272 18886 165180 329380 761090 16744000 15478000 1172900 16524000 7264000 2005300 12394 416720 26273 19810000 73169 21053000 2080900 129130 426890 774630 4682500 5283900 8001800 115450 9260300 45016 388130 2141800 3543300 191910 2994900 77639000 67703000 52028 92963000 367260 2266800 25840000 894880 62839 4745800 6785500 1880100 176780 106370 27053000 14266000 224030 57370000 15533000 15794000 1445300 4626600 36608000 48508000 76254 40177000 83511000 10479000 38217000 30127000 16820000 12954000 22927000 127140 9416200 8327900 36667000 80170 109750 21011000 163330 20829000 15716000 436960 50924 11313000 252590 39036 191220 6588500 636600 10928000 6519400 1671400 46138000 175710 3942900 38292000 2381700 255990 71742000 47731 8067400 7130600 574130 51306 1910700 (R)-Equol 4405.4 42936 44151 9 9 9 21333 9 9 9 9 9 34274 9 1517300 9 2371500 3398200 3456.3 14471 9 114260 12967000 285540 18520 43354 48027 26771 8028.2 3820.8 11856 9 9 9 2739000 15919 9 16813 3028.4 14108 9 9876.3 9 9 9 9 9 5609.4 9 9728.7 50032 9 9 9 14810 9 9 16796 9 9 60850 9 9 9014.2 4569 9 9 70508 5113.9 9 39245 9 101440 6716900 171220 7381.1 57718 1628000 29373000 12130000 18319 68121 19334 31695 2041500 8153500 9 33290 5351.2 9 24083 3099100 4530.7 9 9 9 924690 1028900 27771000 23495 24291 4186.2 Orsellinate 30977 8154200 494330 325820 1361800 4692000 1086900 43876 603980 757090 44213 112520 24972 621200 416830 313540 3335900 351940 1013100 1162900 187470 10290000 3435200 340590 653110 1164700 851680 107280 15959 19235 1241900 132110 334200 33869 98165 1045400 102970 11094 324040 7309.6 156770 120260 1299300 229480 157630 6614.5 34163 317340 818840 448160 103420 106850 5907.7 1089.1 1657800 88672 8111.2 59108 154310 29621 2168.7 1399400 36818 30872 733320 115760 1332800 118510 60348 449300 740720 71980 857470 1783200 589580 426330 1072800 1004800 5383600 906930 1561500 2475200 278670 1117800 401290 533360 3444400 5133000 1452700 3150900 289930 2019200 55987 200580 336070 470130 196480 326970 3548600 1320400 821460 1273800 CerP(d18:1/12:0) 16849 109.33 44466 44858 10316 926.27 1156.3 4149.7 8551.5 31327 3795.5 41760 6935.2 17084 4712.1 8768.5 3124.2 10933 976.13 9355.5 15541 18508 1339.8 39728 5393.6 2337.6 8458.9 418.86 15069 1604.1 3981.9 21351 11920 7979.8 875.05 493.65 348.72 605.29 8755.1 5534.6 8363.3 2841.5 3605.9 1444.4 10408 6113.6 13652 161.71 17804 8795.3 7263 26338 448.68 36528 30911 3174 55022 4761.6 13547 6169.9 1744.4 5562.1 45372 19836 2699.3 11215 4167.2 16956 160.06 14792 7763.6 3641.1 643.23 1857.5 5346.5 605.97 2644.7 2848.6 3995.8 4035.4 9896.7 2413.4 3557.7 2669.6 10790 5974 6972.2 4569.8 339.15 6721.6 4794.2 7533.7 7292.3 2635.2 107.23 1731.6 807.25 22473 7824.7 4506.5 5039.4 6305.1 CerP(d18:1/20:4) 410590 102420 332280 615080 15506000 65164 480290 147240 949370 1070200 1994.5 944680 19755 803740 103690 20336 500900 203170 681580 6803.2 976100 206680 372840 527430 10836 296300 162240 11091 153450 38477 543300 165950 454210 248800 52873 349230 434300 64428 769500 541360 189300 388280 175260 1100300 973820 344200 577640 4533.4 1014600 627230 601780 255820 563730 293960 1234800 148570 661640 978410 286490 158040 502590 42933 1346700 1210900 297790 665120 888170 649740 156210 1248800 408030 508650 1139600 303540 220070 530840 655660 508960 1480100 777940 1606100 881490 405540 235260 200000 808880 661320 1515400 2334300 748880 93859 313150 793030 203300 392720 439930 423630 186890 301850 419390 130970 441230 D-Xylono-1,4-lactone 3339900 3795100 3880000 3729200 3442200 3490200 3481800 3904500 3759700 3799500 4211500 4423700 4002500 3907600 3785000 4513400 3461700 3925900 4155100 4172700 4178600 4143600 3799400 4397000 4022600 4146500 4260100 4702900 4180400 4647200 4449300 3992800 3782700 4394600 3942800 3876400 4023100 4363500 2781500 4010100 4048800 4102100 3866100 4155100 3640800 3830100 3548400 3915200 3670000 4221900 3824400 4488400 4208900 4534400 3770100 4045000 4334100 4004700 4034700 4462700 4597800 4314600 4434200 3845800 4495500 3280400 4094600 3594500 3829300 4345300 4315400 4236000 4034300 4456700 4355700 4383200 4012000 4024100 4442900 4602100 4028300 5482100 4515200 4814900 4861900 4940200 4152000 4390300 4629400 3913600 4388100 4616500 4387600 4855600 3888300 3697600 4100500 4277300 3964600 4317700 4193100 4232100 Allysine 72690 142620 317180 64216 99098 2238.5 63077 191830 35370 43854 69490 65199 39440 52063 17004 10139 88342 20026 111760 71291 28324 67115 123310 25463 139270 141440 177700 184220 6145.7 117670 318160 64056 24217 407420 110810 23528 93120 215050 34689 608880 106180 36980 22745 40146 11375 182460 107440 36118 101840 76246 83379 6041.5 28677 60968 33524 252560 76949 72406 38139 36847 3900.8 136670 30936 9014.5 119720 68548 62781 213430 443010 19956 273610 59266 103350 162240 15230 15122 54406 37806 40007 6834.5 31708 16535 61620 31786 31968 10280 20182 21958 227540 928210 134430 30133 28902 9267.9 86748 21624 37708 64246 26260 1028400 11893 3836.9 N-arachidene glycine 9004.9 1118.5 20206 37716 4467.9 2317.2 2504.6 1498.1 9112.5 4182.2 90325 201520 11808 4837.2 7088.5 4831 6085.6 14123 3411.1 19964 9835.2 2657.3 4645.5 22652 115380 21771 43668 7043.6 4757 1502.7 7196.7 1461.8 1842.8 2816.7 5423.1 2197.7 2060.7 2091.8 9576.5 9 1627.8 53511 9 4917.9 3325.7 12999 19380 9 3475.4 1618.7 3338.2 9 202480 28016 98398 6560.1 8756.6 62648 68188 3111.4 28382 8972.5 19195 55273 19625 16307 1277.3 6179.7 6186.1 12039 20204 5437.8 9 9 19476 8921.5 3801.5 9 9 9 9 9 2908.2 1134.4 45158 9 41374 4034 9 8149.3 1746.2 6803.1 26603 19781 3328.8 14236 9 62394 25468 34408 5461.1 9358 Monobutyl phthalate 88276 52747 201630 149820 131090 88313 86925 131130 82316 66291 347210 109080 78041 88592 112380 139280 72522 66929 88549 72899 57666 90380 67411 70196 156660 93163 109360 56257 76694 97245 95306 136610 86913 103630 69097 40727 33361 49043 42013 39416 84604 50930 51200 34296 27973 42978 73440 75933 57259 68026 39030 103540 57861 31255 43646 82629 58206 42557 85997 68107 70432 41166 157660 51953 48980 95068 83144 80145 59749 66070 98993 81440 60695 56742 78436 60644 69686 60353 76790 69813 305280 76981 100200 78235 60182 83904 70623 67079 78613 56260 92000 46063 67883 59902 72471 59197 62056 65664 82700 80148 87777 65653 Galactitol 1097100 25500 26576 4148.6 4928.7 11190 171410 5404 27919 22474 21165 205420 2317400 96626 1695.3 45536 322310 175210 116890 102840 142360 123950 414470 98262 73183 14913 19120 94553 59590 27189 79324 6885.3 232960 28373 401500 5169.7 289900 92264 93900 1084800 10281 72536 87126 90744 48532 611160 1421400 153880 14143 72338 209640 12974 2460.2 1087800 7877 643690 6323.5 10710000 108540 26137 2908.7 2117300 12275 6328.6 370220 72859 6071.1 1013600 74920 596090 77047 27144 68366 291620 110500 178180 53145 135070 37469 120010 165900 51956 3943.4 182770 21488 68021 82706 120740 82513 363520 277230 69414 868510 354990 15663 9975.1 143930 13414 132850 50152 89439 47036 D-Arabinitol 88392 55443 88869 19081 167060 2462.7 266820 11638 31117 253070 730530 166090 54363000 334120 3159.9 4981.3 210390 127290 185690 30269 61570 420550 211370 54122 783830 39329 26383 240200 4303.2 15323 26526 3378.3 429210 11033 14091 206470 7342.8 820110 60342 71213 4168.3 68347 86761 581710 33482 49737 3079100 432340 29535 380050 12622 1430.3 18123 24117 2018700 910440 3051.3 1375500 39715 15331 82603 379090 159520 16606 309060 2361800 163500 33216 22687 1243800 15398 912610 69233 60885 408000 135850 65285 3621800 126530 22775 154780 34098 440640 125590 239760 36685 700940 57345 26426 357590 76611 18468 1774000 592490 37079 258630 146590 90473 213230 100550 155890 23981 D-Sorbitol 1266900 18814 4474.5 3401 37517 6486.7 158580 8894.1 18514 11656 191810 259550 2618600 124980 11379 18611 249740 113410 109400 95832 139750 96731 487080 118390 66194 48619 6877.6 122070 14624 6346.9 53187 26990 314810 35757 466610 14245 345090 119970 22741 1425400 5412.5 105220 107180 138870 42752 802910 1568800 243370 6808.3 32746 258800 26934 13208 1349000 48568 761430 19709 12352000 143770 12702 303100 2559900 5337.7 23585 386150 40515 20623 1140700 117100 890800 80064 19581 38148 398250 128880 186500 57111 152350 81291 120600 245070 91346 246670 172280 49728 64153 79693 127650 39145 312800 350580 64137 1300300 234820 32849 53093 234990 112400 184110 71460 112020 134980 D-Glucose 506780 198600 290970 997190 254350 4837700 2522000 253520 1885900 1060500 3720600 4972300 947080 7164700 211870 1181400 3336200 5800000 1886800 1245300 1365400 1369400 2875400 2345300 734910 1342100 1635600 206970 1318900 40021 5422700 79108 5798500 2502500 2261900 4516400 331150 1057900 4721600 891290 58001 1095300 124630 456610 786890 642010 728650 265360 1498600 3036900 76941 18950 191030 328180 1862600 1562600 358280 18546000 1918500 50486 4129800 4459200 430970 2479700 991880 4720000 2515000 2550300 846900 4238000 3255100 3093200 3579000 269120 2795800 1075400 9044300 6949800 1108500 1688600 7336400 3319500 10405000 3179400 6000000 3705900 6522700 4422200 1169200 1985400 367070 3557900 4011500 164610 1874500 2097500 1366100 1654800 5278300 304180 2726100 1690100 D-Mannose 568100 197450 96093 820480 131830 4634400 1975600 173150 1943500 821230 3494000 4073800 856620 5765100 178330 891910 2896700 5641900 2204000 1018400 916080 1538900 2548600 1690600 565020 1244300 1444100 162160 2019400 130540 4579500 79086 4968300 2691200 2006100 3948400 248550 893550 4430200 685650 140390 1066800 133320 362890 682500 677520 700430 195670 1316400 2629800 220060 85251 82931 204580 1750200 1524800 123360 12428000 1601900 76308 3374500 4197200 323320 2361700 771870 4389500 2367600 2113900 705470 4092800 2293500 2715100 3186200 155570 2527800 969350 7699200 7970000 1146800 1136600 6679700 3213800 9066600 2744400 6009400 3233700 6138200 4114500 1091100 1547800 291880 3260700 3549200 373010 1815700 1829500 1199100 1354800 4461900 429330 2285200 1693900 Methyl beta-D-galactopyranoside 22473 525820 284790 880370 798040 585060 1391700 162580 758060 287290 4317500 488380 609680 1195600 274870 852850 1783600 1420400 1069200 33329 1069900 4125200 1295600 636160 123960 830190 377790 42280 279530 149720 358140 83978 1088400 357870 559260 485660 100710 572730 571380 161880 85029 766840 1262300 511960 710200 298460 86166 1734300 2196800 539880 159920 1582700 47599 309850 438450 227040 618770 376040 595120 1442000 218010 912450 529720 367130 409750 803880 483580 142210 164360 517970 834100 748650 1742900 303590 289870 906870 834950 1635800 1864900 1104400 1462900 1745000 3060200 2411800 1013400 3056200 430420 2380000 1121400 115170 802830 1150100 898470 749890 749450 648350 1866600 454980 2013500 611920 1471300 1353400 D-Mannitol 1363400 52046 9757.3 4438 13661 7837 202030 5847.5 28353 5378.3 17975 230120 2494500 148230 14161 8915.8 249450 164540 120710 127510 132530 88235 506760 132330 4840.1 37827 12749 135510 24533 17582 41835 2223 320200 37769 428390 35396 281880 117160 52349 1317100 11638 92871 117430 178560 33558 800800 1559300 138450 49252 88097 258430 28817 13743 1279500 32934 720090 6378.9 12124000 151100 17131 37312 2408800 19226 1456.5 399000 36383 15694 1115900 122220 816160 70930 66163 72874 328570 8576 220400 57198 138900 38807 130590 208800 46981 163120 244850 27186 77175 123750 81976 87875 450810 220770 141640 1053700 238820 18533 12162 170390 7779.7 188900 49232 104170 91129 1,6-anhydro-ß-D-glucose 171240 32566 242950 59874 224010 445000 263020 78985 1386100 2151300 223400 820510 229800 9191400 21321 420440 251070 1466600 89126 4211400 5015300 89912 400350 277260 337710 139800 726300 106830 387700 91057 1683800 2406.9 4094100 112090 184750 631780 337930 162550 4640600 74348 14587 76622 492110 579760 414590 613090 21606000 112740 38921000 9594400 890970 32020 9135.3 91728 1428000 288420 12157 1450200 2063200 3207.7 90945 585900 33691 537860 2561100 2626500 1395000 921230 134720 1170400 344780 4467700 1000600 131250 3867700 362300 67003 1035000 584520 497370 41562 1719900 56443 448570 2289100 351980 2162800 2485800 100840 7406000 2824800 365310 1392700 2971300 752810 1547000 163680 727670 746510 53095000 9772900 1047100 D-Erythrose 1384200 1103700 1731900 952680 1388000 1473700 1883100 1477400 2197900 1253600 1394300 1007300 1600400 1348400 999040 2030300 1738700 1093200 1525900 1435300 988210 1550000 1446700 1053000 1542100 1408300 1611300 1844100 1474000 1366300 1677600 1406800 1855600 1593600 1440700 1168700 1547500 1612700 1299500 935980 1100200 1455600 1358400 1779300 1171500 1087400 1489200 1120400 1397700 1149900 1251800 2004900 1463100 1586900 1726400 1082200 959220 1516600 1208200 1422300 1088000 1092700 493690 1452800 1336700 1288400 1574700 1607700 1192800 932880 1083600 1338400 1740400 803170 1268700 1471700 1464600 1032100 1499700 1684800 2184700 2284400 809570 1080700 1653400 2028600 1814300 780420 1420300 1436800 1958900 1756900 1659800 1329700 1415900 679040 1872500 1036700 1748000 1392800 1918600 1458000 Xylitol 78791 185840 815550 179480 132230 23495 31657 66048 19963 448670 297270 68852 55456 64693 18097 5893.7 891050 106650 828070 6935 167930 236540 2248200 50387 858850 107560 18151 153000 7456.5 54679 80478 38781 34876 15002 17823 75347 93029 108720 3802 337980 25949 30644 62368 213150 37088 133580 1163000 101080 47072 149160 16220 27417 32011 25876 51829 55454 57355 77980 4430.6 18594 61261 1584500 5760 16763 148230 825180 5001.6 32398 27690 166900 38054 18310 74409 232950 29152 294160 22232 10181 495990 48089 33774 39922 69214 97660 39402 181940 430130 56509 9204 78701 17077 122290 275210 20686 138670 364050 492810 31356 23576 61723 15498 34299 Dl-Threitol 84547 13725 263320 45310 16844 761.7 26130 10153 6260.6 228670 665050 69029 368170 63454 7446.5 7823.7 12549 39289 19539 14271 3120.2 96102 28993 7088.8 497410 13345 777.55 18817 49351 3918.8 7412.3 9383 136580 10166 3160.3 26565 5466.7 34534 27487 18885 4697.2 45298 21133 10193 5060.5 4708.5 531430 24385 15337 38384 11766 7041.2 113370 12628 661730 36287 24926 149570 95309 26508 146490 141970 30008 22676 83633 467010 31246 3955.7 4673.9 255890 4690.5 44641 8697.7 16398 21168 17918 7789.9 35946 7036.3 1553.1 15703 13637 16079 17295 39002 3936.4 296850 13340 42079 349380 13331 9382.6 439350 1574600 4775.2 475260 10881 30498 112800 215600 370310 3907.1 meso-Erythritol 465120 77039 28519 74993 65833 50967 40081 79278 31013 736760 204420 124750 177060 228420 30875 61795 75404 442400 116190 212210 82889 73991 70940 68561 276310 32158 181530 25246 225470 47027 55773 43556 157080 46699 205140 280640 90373 29375 101300 34691 51703 374220 168090 479090 146540 7462 94489 40304 4751100 27681 70072 33833 440710 52932 31495 38359 71188 135730 320980 37000 65736 119260 7877.4 320130 125210 448730 107310 28584 113670 227290 24908 158180 216600 143170 156750 104790 48976 1783800 131500 227140 261370 596480 164930 312440 335750 126430 660610 151610 39057 769950 274390 20464 136180 1657500 90678 380700 245020 313620 576550 25936 1050000 189620 Sedoheptulose 151230 1447600 1056200 1201800 1767200 864070 2956300 1746900 1220900 1169300 390760 1824500 336910 335900 1100100 910790 2300400 1117200 2324600 371570 1839600 1664900 2512900 1285500 162900 1099100 1037500 1244100 388360 501330 832260 118760 312410 1783100 1102800 856630 329840 1219300 1196100 970160 150490 1592800 833470 1192400 625790 1283500 466870 804030 667020 1692900 1014500 532030 118420 465190 551430 931790 1162000 1476400 859260 305660 642850 553070 325370 1328000 1317700 1712400 582320 721550 894300 387970 861750 944680 1013100 1919700 376540 1871100 2099700 1448900 3193600 1444100 942160 2297600 2291000 1409400 767600 2737100 457540 1400600 1264600 1041200 526170 701600 83177 626830 1949400 613930 1441600 1009500 792690 572780 392400 508020 D-Ribono-1,4-lactone 373550 240090 185390 166600 568450 185340 410640 166510 409830 234590 538340 152390 721460 655650 106710 537190 352620 481570 419930 148660 108720 367960 360680 426390 143870 273750 204840 132880 128960 101200 513400 59555 546640 179070 204240 345550 135020 162750 260580 56613 87874 141850 159340 261740 181020 77661 540020 378970 362880 409000 149450 158210 78037 104520 318490 79430 432470 749960 449550 215350 153500 161590 282540 193600 329700 302840 248100 128120 222820 1663600 191560 294770 277480 450800 582480 422630 330920 363560 374070 380810 387690 390720 549330 452410 1221600 395520 1224800 357820 382810 445250 500790 276250 618050 1665800 306450 275650 452180 567100 831830 376330 1073400 323860 L-lyxose 44888 159340 195670 157390 230730 107130 285770 194900 132810 88189 66453 219920 32062 60248 115470 102430 329280 236730 322760 60698 90804 237970 394630 168000 41047 185240 122520 164460 41598 152150 169570 13964 77299 270200 101280 99932 71258 165540 205220 119400 26321 274700 117400 137300 63455 48562 50290 131800 98675 231260 122740 49171 38301 47588 26972 142750 149780 199100 126400 46304 128440 446710 34677 168350 205390 232800 54112 254130 136010 58790 141610 146220 144750 178930 2925.2 256300 153760 190380 512120 242830 165040 310050 238280 265200 75975 618260 73900 148270 134490 162230 110970 124860 6991.4 119540 222230 79185 237350 84655 85248 95840 55422 69978 L-Iditol 1280800 85208 42730 6817.3 29919 6449.5 190570 18156 41615 8786.7 41896 250730 2581800 93930 1466.1 50475 299570 140080 142390 92287 152640 106280 504270 120500 55872 28980 37362 98169 27283 8330.5 41477 6830.2 70511 38272 405950 48206 310150 141820 100570 1252000 6323.8 92197 121560 148160 46837 757930 1499900 191400 61853 95060 257020 7791.2 15739 1249500 35416 755260 28456 11831000 151500 8592.1 24789 2477100 17190 30240 448090 51236 21361 1099600 79173 730510 116220 25130 51168 302480 148370 254870 65676 150950 39753 137400 172730 80326 295450 200210 68823 56415 101600 106870 59030 354050 267820 120700 1315100 240760 5665.5 6929.7 167460 28338 176320 11955 147280 120000 (2R)-Glycerol-O-ß-D-galactopyranoside 61671 32046 13244 373610 72489 141640 169720 25471 65059 16948 34526 931350 56533 963810 46093 30614 277900 294620 124830 272380 123280 249460 144680 41314 137760 76336 88204 390310 4792.8 5598.1 98343 2523.3 163510 10650 36412 1728600 35565 65174 191200 48204 1305.6 72211 3834500 180160 20316 57738 86981 80903 50930 1589100 4543.9 3681.7 148510 4362.8 147570 101690 6802.7 4903000 9 3967.3 2167600 12749 10501 81804 105990 855530 96955 81744 19219 1160300 98319 89398 100970 17064 351000 57076 199600 163400 53128 156820 507690 206320 326390 135900 37495 99244 318950 162760 27485 89773 6232.8 99057 411460 21608 68349 45714 88770 25754 194850 28286 2014900 23199 N-Acetylglucosamine 1-Phosphate 425980 300160 96237 113270 60340 621200 119380 238100 43886 8310500 5188300 1097400 72054000 9344900 71976 7021600 75769 8223300 901380 12567000 1057800 542940 378190 74092000 155590 173350 327920 282900 388840 86458 468950 754000 31006000 125660 79649 366200 173820 34357 252670 106340 539540 472910 148390 222530 1161600 190320 610140 95886 353570 418290 166780 1392000 380570 644690 960350 1793600 3735200 8711200 10544000 273640 3767400 35961 3325200 9046600 668550 1782900 564150 721450 252290 11586000 262380 1029600 308820 355420 45509000 916650 2510700 1682700 342410 4534100 1270000 1792300 2260400 3026700 34133000 864990 4019200 3791700 581030 20509000 174050 1870100 9655300 29113000 364090 455990 836250 2639100 14317000 627530 9982900 942130 D-Glucarate 1019100 155480 57354 52511 153120 28577 154160 47669 47045 364380 144050 430900 767780 5227700 33261 84440 121230 273160 226830 2805800 501560 72961 232170 91830 3009000 118560 140550 46286 34205 116150 159450 29054 269390 60399 196480 285370 48841 302780 217170 68630 26879 118300 633590 142450 281360 48500 475530 116050 117050 491700 53771 28884 10844 25950 281440 106430 50144 688540 307190 21655 25971 480550 270060 92424 260850 1652600 408500 493140 67834 2597100 105070 270270 166130 318280 364210 211870 388020 662450 198320 201760 341910 139500 480390 254500 2445500 272150 2822800 2020400 193870 1589100 434000 91549 654130 1455600 126510 364770 115800 377580 415660 670190 541100 96128 L-Erythrulose 9582.1 42090 29643 8002.4 27121 3021.3 41207 4794.7 48765 31960 196010 26030 120900 357620 4388.1 7008.6 19547 48558 28545 88565 47731 57088 26216 21078 93014 15928 59437 54440 102110 27066 90460 16836 144290 10933 14079 69191 24819 40980 345170 37128 17859 76010 271570 85433 40447 70979 402720 31239 472130 112020 77167 11243 38566 41372 152150 23686 136450 226310 308860 29239 21838 275690 68642 118740 130540 274430 94553 313850 48737 99358 46996 549200 22418 20682 24936 11448 67482 15230 17789 20723 25487 8219.7 45373 91719 224120 18138 89200 20482 15225 183680 360160 21566 81128 1830100 20946 25348 51529 40865 270970 465520 277330 40175 D-Mannose 6-phosphate 1188400 179550 276710 353210 71539 11497000 366620 3626200 601830 9070600 47562000 11538000 8643500 5743500 1496500 16575000 680540 6265700 2769400 25066000 5086800 4797700 972170 8654000 1966400 625760 464730 567610 806590 219610 1347800 3009500 6297900 215730 223640 148840 90192 338090 5707500 286210 4881200 216200 7108600 365330 19723000 4163000 4467700 172830 1054000 1630800 4508800 13761000 2284300 10817000 4798400 220670 12693000 57887000 8135800 8495100 1150900 848500 21775000 1923800 866650 3848600 854710 3239400 459550 46232000 234790 1713600 2368700 1168400 34487000 863720 1974200 3005800 638550 1396100 8556900 711850 4369200 6518200 14056000 701610 17497000 2639200 1537300 5820900 1143600 8542700 11704000 18180000 604890 3145200 3572100 6376500 33575000 1460600 105100000 2544800 Mucic Acid 1019100 155480 57354 52511 153120 28577 154160 47669 47045 364380 144050 430900 767780 5227700 33261 84440 121230 273160 226830 2805800 501560 72961 232170 91830 3009000 118560 140550 46286 34205 116150 159450 29054 269390 60399 196480 285370 48841 302780 217170 68630 26879 118300 633590 142450 281360 48500 475530 116050 117050 491700 53771 28884 10844 25950 281440 106430 50144 688540 307190 21655 25971 480550 270060 92424 260850 1652600 408500 493140 67834 2597100 105070 270270 166130 318280 364210 211870 388020 662450 198320 201760 341910 139500 480390 254500 2445500 272150 2822800 2020400 193870 1589100 434000 91549 654130 1455600 126510 364770 115800 377580 415660 670190 541100 96128 Sorbitol 6-phosphate 186920 16122 64001 264620 1224.5 1013300 86663 14806 55635 53966 18357 95208 23247 361180 6360.3 14669 10557 126370 2122 5637.2 15090 4658.6 1358.5 80878 65794 86371 375420 24291 137670 19562 6197.7 178110 173720 16423 68409 173340 9 2020.5 28778 129.82 178230 49296 1390.5 2310.8 2974.4 24207 27431 4164.3 101220 14700 33928 2128 61092 7828 7507.2 4847.8 4364.2 5163.3 168360 8525.9 44773 12248 1969.2 132480 3022.4 32502 66409 2351 1741.1 266570 398160 42252 108050 577.62 290510 1487.8 9 199690 13573 1896.6 1455.9 1906.3 15537 1903.7 214120 25212 155160 55392 428.1 82417 4974 121260 89659 15923 1466 36307 1388.8 108180 82338 452.85 50746 1497.8 D-Glucose 1,6-bisphosphate 887.12 57637 2892.5 9257.2 100950 117250 3808.2 3061.4 882.5 4785.1 8539.2 3163.8 96764 21353 1675.1 21748 49003 69719 30199 22603 79381 22187 31839 17045 15243 18715 97656 20613 6088.9 43711 21767 10648 31299 16171 29002 47815 61762 46889 24679 25813 13934 16036 22263 92065 10225 10360 13301 22949 22987 64852 8005.3 2600.7 5239.4 17985 77517 51776 72177 59781 17851 436.9 1350.4 56239 22624 26815 61661 22043 23915 27668 53877 59118 65011 57486 18752 51194 9596.9 72932 415670 23474 61624 56533 93254 85273 38183 37377 190490 49755 44418 467160 109410 73643 33801 9714.9 26256 63534 74189 14620 45085 6646.2 19132 85687 29853 113610 Isomaltotriose 105870 24205 6552 12552 38755 86011 29596 15720 60195 21444 2675600 80234 191050 618170 15128 24942 49639 237860 27256 67488 91699 21823 31030 24436 350680 67873 97496 64703 12509 138450 283370 24194 197100 8117.3 63048 415050 28200 25739 138760 18054 11261 21739 186470 54925 80004 11546 225520 116620 295550 85733 20622 19168 8272.9 16131 47588 60454 5482.1 764510 126940 30766 12859 210560 30019 37625 105250 39530 86346 112960 72233 345330 40014 91979 51566 52180 441480 92527 229920 443650 37849 73237 316750 68400 260020 217990 261710 70619 138210 73958 303970 192010 504030 67795 95402 405860 116460 50428 166390 32356 212160 237730 531070 78441 dextrin 105870 24205 6552 12552 38755 86011 29596 15720 60195 21444 2675600 80234 191050 618170 15128 24942 49639 237860 27256 67488 91699 21823 31030 24436 350680 67873 97496 64703 12509 138450 283370 24194 197100 8117.3 63048 415050 28200 25739 138760 18054 11261 21739 186470 54925 80004 11546 225520 116620 295550 85733 20622 19168 8272.9 16131 47588 60454 5482.1 764510 126940 30766 12859 210560 30019 37625 105250 39530 86346 112960 72233 345330 40014 91979 51566 52180 441480 92527 229920 443650 37849 73237 316750 68400 260020 217990 261710 70619 138210 73958 303970 192010 504030 67795 95402 405860 116460 50428 166390 32356 212160 237730 531070 78441 D-(+)-talose 3285800 456360 226410 634500 1361800 1469600 1722500 324300 767130 2490800 5453800 1805200 16578000 9124900 724550 607030 2017900 3121900 2925400 3230200 6870300 738280 2034000 2553300 1518500 1662700 1550900 409880 650880 723450 3078400 641230 4697400 354340 2022900 7276400 854530 868830 2032700 1692700 518830 963670 5320200 3206300 1641700 619580 6250000 1451600 3210600 4000500 1134300 428760 348130 792940 3750800 2400500 517300 14215000 9725900 677150 818670 8935900 2213800 2196200 2359900 3543700 2797400 3394000 1261100 9370900 1174000 4491600 3766500 1655700 5144900 2060200 8099600 4001100 1666500 2444300 10665000 4305100 6192800 2814500 6781000 3210500 6432400 1839600 1620800 8662900 3754100 1473100 3649400 14415000 1334300 2136300 2307100 2049100 3921300 3559800 3350600 3777300 D-Allose 3285800 456360 226410 634500 1361800 1469600 1722500 324300 767130 2490800 5453800 1805200 16578000 9124900 724550 607030 2017900 3121900 2925400 3230200 6870300 738280 2034000 2553300 1518500 1662700 1550900 409880 650880 723450 3078400 641230 4697400 354340 2022900 7276400 854530 868830 2032700 1692700 518830 963670 5320200 3206300 1641700 619580 6250000 1451600 3210600 4000500 1134300 428760 348130 792940 3750800 2400500 517300 14215000 9725900 677150 818670 8935900 2213800 2196200 2359900 3543700 2797400 3394000 1261100 9370900 1174000 4491600 3766500 1655700 5144900 2060200 8099600 4001100 1666500 2444300 10665000 4305100 6192800 2814500 6781000 3210500 6432400 1839600 1620800 8662900 3754100 1473100 3649400 14415000 1334300 2136300 2307100 2049100 3921300 3559800 3350600 3777300 L-Gulose 3285800 456360 226410 634500 1361800 1469600 1722500 324300 767130 2490800 5453800 1805200 16578000 9124900 724550 607030 2017900 3121900 2925400 3230200 6870300 738280 2034000 2553300 1518500 1662700 1550900 409880 650880 723450 3078400 641230 4697400 354340 2022900 7276400 854530 868830 2032700 1692700 518830 963670 5320200 3206300 1641700 619580 6250000 1451600 3210600 4000500 1134300 428760 348130 792940 3750800 2400500 517300 14215000 9725900 677150 818670 8935900 2213800 2196200 2359900 3543700 2797400 3394000 1261100 9370900 1174000 4491600 3766500 1655700 5144900 2060200 8099600 4001100 1666500 2444300 10665000 4305100 6192800 2814500 6781000 3210500 6432400 1839600 1620800 8662900 3754100 1473100 3649400 14415000 1334300 2136300 2307100 2049100 3921300 3559800 3350600 3777300 Allantoin 1569000 346330 2649600 256180 510010 155640 1047700 314140 119980 50359 8338100 1130800 7140500 422230 55732 465990 428250 452020 386520 138940 155770 280160 2029900 188930 3834900 158320 106670 448760 280770 178410 261860 222900 5697100 231120 116140 63010 110870 191080 257880 171480 296320 168120 67014 161040 229860 131010 3264300 10093000 230750 353190 309310 290610 1126900 502390 2000300 168240 298480 2210000 7244600 194630 1163500 152840 227610 149660 875720 5894400 160320 56420 67045 11737000 188190 51268 155820 108470 236570 615350 107460 2716600 146150 56281 39561 91473 101860 106450 109180 53267 15159000 51466 666930 5152600 37036 54984 2063000 781850 199820 164370 347470 565500 672380 335100 316940 114490 Pyrroloquinoline Quinone 4875000 4040500 3794600 3652400 2892700 2767500 3750800 4946400 4253900 4605700 4962200 4459300 1911400 1722400 4146200 4223400 2622100 1323900 3485900 3617900 2871800 3665300 2735300 2936700 4944200 3439800 2057900 2358800 2998700 2360200 2883400 901770 2214600 1493400 2457400 2346000 2101200 1870700 3486000 2028000 1067200 1642900 1114300 1056900 991690 915820 3684000 1834200 824510 1610700 990470 991080 2354500 1089900 1855600 1299400 2498300 1974000 3285600 1044100 2807100 2846000 1347900 1876100 1697200 3920600 3210700 1876600 1244000 1791000 2842200 3484500 2399100 2351900 2522100 2119700 1729600 1905800 2425500 2768000 3767800 3011000 2827000 2831600 1814200 2673300 3785600 2658000 3279300 2539500 1162200 1427000 2555800 1609600 3336400 4238200 2087600 4791600 2896200 2738300 3569100 3031800 Succinic Acid 112350000 21916000 19425000 9550500 13866000 3849100 23760000 15598000 134020000 310580000 85617000 223590000 17567000 614560000 8159500 158250000 18145000 72303000 19154000 20785000 9968400 25286000 23986000 390120000 7467500 15265000 12699000 28884000 18299000 11796000 25503000 22992000 688020000 31227000 15858000 12849000 11311000 28459000 8034700 30376000 14990000 12703000 17358000 10681000 6024500 96993000 108240000 14685000 9202600 12824000 9607300 10269000 260780000 316150000 14762000 25438000 92635000 51912000 385400000 17780000 258830000 560540000 20880000 454770000 353880000 6584700 50886000 12401000 13563000 382080000 15721000 151070000 10464000 12018000 2917100 12939000 9769400 8817800 12090000 2549200 8361800 8805500 9400000 10388000 320840000 9260700 135950000 6389700 11683000 9240500 12106000 8704800 379770000 4641200 12756000 164770000 15214000 184510000 256240000 12548000 6664300 25984000 a-Ketoglutaric Acid(a-KG) 65797 357380 615840 247110 830890 405900 347070 178640 58325 93675 131760 30983 107320 175100 307660 78877 1955100 951900 1588100 120310 556100 543690 2261800 90264 115080 790600 380660 201300 95454 4857700 1229100 88269 238080 661580 587240 916890 211640 1982400 183020 274460 115970 240870 469920 725790 213630 199840 64698 2231900 725660 95754 115100 80876 13241 58592 34241 370260 15850 47077 50417 63450 79059 210590 62088 38858 370360 94524 80294 137280 471040 11421 649790 90640 1919900 184870 1033300 2011800 3004100 740040 1330300 683480 152610 888290 3074400 687650 1797600 3355300 98635 1496400 432920 374800 121190 681890 42110 117730 742940 135790 797750 146480 100650 415630 126260 555090 Cis-Aconitic Acid 121370 382650 463680 327050 184490 28147 149770 36840 30186 30851 197550 211390 96957 26987 37379 20961 280510 129110 275590 654500 85638 196650 343860 87819 264940 202240 107380 158740 5526.2 56802 248550 132370 17087 319330 87485 18306 6028.6 347110 25002 172740 99775 5957.1 4892.9 26139 8555.4 568660 70696 41657 181960 94678 330590 37739 46116 20261 109820 37126 66896 89615 28303 33402 42053 51586 30903 68254 58569 15406 31087 24143 29752 56883 48578 13054 16325 190940 94472 127060 222900 57062 28918 10221 159230 80195 207500 155110 26365 24970 6412000 64772 113860 902400 13466 430240 46352 38502 111050 26079 160240 133480 162150 182250 54371 6070.2 Pyruvic Acid 2330700 21533000 9530900 10445000 38690000 13793000 14988000 13162000 3403500 7320200 7226300 7671100 9110400 11886000 9305800 17601000 14289000 23551000 15437000 1553100 5553800 12932000 14123000 6221000 7024300 14667000 19043000 8934200 11928000 10047000 12884000 8398800 8582600 7051500 14714000 8046500 22971000 16569000 7997900 7160100 8588500 9381200 8556300 34380000 3873600 2434500 16164000 17952000 15847000 11529000 3741600 2137800 1122100 3774200 5630100 5917300 6534000 8755000 13287000 2707100 2022200 6218100 3422600 10656000 14550000 2525100 9529000 8865900 21980000 13506000 7760000 9089600 14624000 10381000 18219000 17933000 10176000 19261000 25995000 19308000 9123400 19606000 18594000 18948000 23443000 21452000 8638700 17451000 12851000 6134600 10596000 11182000 2543700 13541000 15924000 3938700 17744000 18998000 27330000 9020900 36965000 33913000 2-Aminoethanesulfonic Acid 15949000 174230000 33754000 171510000 1170300 79109000 3397900 4890200 48581000 97785000 70101000 125950000 40083000 126590000 403550 34752000 2022900 114880000 1470000 63003000 25394000 3614200 23460000 76343000 35276000 294350000 28429000 917500 134320000 191390000 307790000 354320 72350000 1282700 3111100 292750000 717460 2177900 7425700 5109500 329610 2849700 105430000 1928900 5548600 16049000 122670000 1741600 116650000 13779000 5661700 1741200 112750000 17318000 98259000 4528700 52878000 351490000 200560000 970980 167350000 190170000 3971900 304010000 143810000 155050000 105070000 7685900 1217200 156440000 121600000 118670000 7598200 1128200 250260000 997780 6891100 118820000 29526000 28886000 137370000 5635500 6958400 72883000 145900000 5843200 126000000 27595000 1306800 123000000 3181000 30644000 155440000 47244000 1916000 142360000 1410500 192400000 87448000 116850000 30798000 9477800 Methylsuccinic acid 224200 5799300 1921100 1509300 3696600 2721700 22828000 1775400 5480900 12788000 376160 9974900 524400 29173000 1021500 3678100 9787600 6475600 21297000 568800 45331000 2453300 17624000 4342800 516180 2524900 8022000 34548000 2560500 17279000 22962000 4275100 8476400 1544900 5701900 1700100 7859900 15470000 1327200 23826000 4155000 2537600 6640900 4496000 384510 7602700 14350000 10865000 10409000 9720300 1678100 305960 236270 2358100 3682200 7438400 6856100 12361000 2216100 398790 186450 1290200 5410.6 9331700 5740700 714600 16150000 5080500 19452000 2903400 12590000 1288100 12762000 48255000 3713400 813790 1117600 10180000 24489000 15227000 6024700 29114000 18786000 8387100 1793800 25440000 210640 10977000 2033900 4768800 2100100 5931900 18582000 3352500 4052700 1360600 8592200 2590400 8857200 52821000 8609200 8715900 3-Hydroxybutyric acid 327440 54559 22763 48135 71676 32521 22228 57391 21079 465790 180640 87474 138210 146180 7433.4 62316 51455 278350 51140 208320 70456 58706 74058 30012 200920 24776 155770 19010 135170 18980 61291 32257 92402 47051 187630 229500 75671 27808 79963 9448.8 43457 245040 127910 320510 98613 15047 85272 62734 3585700 15939 62781 25116 353880 37019 14460 18488 34680 116810 234610 14319 53487 66279 4391.7 240430 82452 313440 64890 36871 82440 173630 16553 113290 159370 92807 126700 80600 30982 1332300 96800 178510 192050 429860 177340 203750 253060 88452 444000 99873 21169 591010 186820 22297 117190 1154200 74767 288940 176070 283050 466140 34342 738840 111010 4-Oxopentanoate 61732 904170 67166 101550 244590 46478 276420 157040 134410 53083 21591 149230 39754 131860 99980 29060 8303300 214390 12796000 75437 175270 113080 346490 34465 37673 332730 479060 637800 77382 541800 468620 539030 147400 59351 318720 710760 413870 237180 202460 127390 566740 112710 111590 851460 222340 68104 97957 207530 225380 147840 130450 54961 18696 14914 61099 284650 81202 546450 69618 50696 46136 589310 5342 45584 383600 71904 308930 431690 413730 125300 128090 143980 174810 233270 110840 435740 460620 231920 1051100 576600 257870 666110 238260 540280 440780 1087500 16930 201960 428780 331460 139860 280380 94961 654330 184500 371740 2769000 50306 131150 499190 74874 694480 Adipic Acid 40058 428420 653890 214470 888030 381720 356850 164440 56816 84465 151120 55131 93850 185750 339310 37512 2051500 1055700 1791400 100830 492950 519740 2356100 113730 260860 853160 402510 172750 76204 5000300 1346500 81708 223270 726160 677860 952140 225650 2032700 211900 252400 100700 248970 541170 727530 231030 207300 91848 2101300 827680 79848 143320 83313 48667 71636 41470 435300 28427 49947 37682 24379 59941 223370 74192 63234 387960 62704 93063 114390 484040 37616 714570 82707 1893800 229390 1052500 1963300 2948800 731030 1532800 713790 142540 962970 3189700 804820 1779900 3338300 107170 1484200 405180 405350 149130 736040 65999 155380 818370 107070 766000 129710 109780 509360 140100 458540 Azelaic Acid 505030 9252100 3482300 1586800 15324000 1407100 6691100 1472300 3360300 2070100 384800 794350 739160 10216000 3906000 1440900 18645000 5339000 17170000 3713800 16869000 13088000 43031000 8328600 551630 8212000 3166800 11597000 341290 11925000 5762600 562240 2498500 813110 6655000 20716000 6608900 11475000 4935000 1208600 563340 600340 4547200 7748000 405440 366090 1845800 23981000 13093000 3641900 548950 99419 91161 169360 1258600 10125000 118120 3509400 1636900 167100 256380 13080000 738280 1381400 14610000 2989400 1858100 2815500 10791000 2483500 8130800 10862000 13343000 18518000 4029600 42524000 11908000 5690100 9105700 7435100 6336200 12884000 29800000 19026000 7351700 51500000 1803100 13325000 5816300 4207100 3695500 3999300 2702300 2180600 9722200 1273500 31512000 1365900 2663800 5373700 2442500 4175500 Creatine 2946300 11713 670580 82041 25339 28003 48798 76255 5687700 1453500 1041600 4302100 1376900 17895000 24355 4267700 18290 868530 11091 8300900 8601000 33188 72940 2808100 1426300 86569 146370 7180 9767.8 21413 13657 13547 1404900 19559 5344.8 78104 26937 19139 509170 15625 5224.6 49100 6483.7 3642.2 35104 7148.1 10321000 359160 9795 97360 41674 44542 3821200 56519 11782000 20174 52661 7001400 4890100 18840 1267500 498840 42738 69585 1120300 18580000 11276000 113840 5859.2 8160400 46800 27897000 13042 16899 8593200 26602 22471 1298700 32647 13694 187140 44274 135930 98939 7763600 58552 8110100 179470 22803 3552800 13058 41878 5169600 3258.3 10419 10538000 11733 6303100 1341600 55941 502010 11055 Dl-2-Aminooctanoic Acid 19425 1601100 7815400 158720 1014700 67662 402660 170350 272630 300850 46715 86021 147390 181240 190950 45364 243250 181510 486860 349520 1283800 151680 601100 66087 165360 529010 252620 2354500 619880 1252500 510490 800390 185220 278910 845240 314810 626960 719350 159690 273140 758750 568820 236470 233120 206000 99562 368440 1210600 441040 611440 144270 16082 342190 202540 454090 781700 145920 265860 261550 7509.9 88170 264740 8196.5 567380 1737800 1636500 234110 497250 332390 227370 574280 298240 1274100 1542900 153120 351740 705620 313430 730310 492290 328790 969810 959360 286340 207180 888490 231840 250460 352240 447180 178530 256250 145840 621150 337730 93955 429260 84365 132810 817210 122740 149400 Glutaric Acid 164730 16043000 2644200 1234800 24276000 3180000 7025800 2162900 836160 1149000 64482 1161200 317170 1075800 1401400 968110 22755000 9955600 14243000 776920 15547000 5049400 1687800 1804700 221910 6407400 3422800 2465100 4545200 11611000 7220500 16008000 1194200 7579900 5395300 4039000 18178000 15424000 1818000 7074600 17489000 4509400 6463500 15884000 783130 2274900 1864100 17825000 9206000 2950400 13710000 319110 457280 888870 1079100 16691000 788600 1428200 1379000 133470 1071600 2240600 296950 6021400 9375700 2108900 553940 3468800 11808000 1560200 5995200 1475300 31435000 14426000 1418800 668070 9999600 3994600 16242000 19791000 3981600 28473000 14187000 8388500 1299900 17669000 220540 5186000 9085500 1994200 1625400 9152900 467050 2062700 21306000 251150 14762000 1224200 1720400 37166000 2069100 23487000 L-Lactic Acid 53835000 2121900 2286400 2897000 1415600 9274100 15642000 1225200 6699100 6815600 203910000 32918000 246310000 130710000 1067400 34229000 6266200 44836000 2264200 10688000 1973600 9452100 11009000 6836300 95835000 8251400 2180100 3069900 40782000 1162200 5683900 3903500 4336700 1039300 4476700 3387700 1798600 4666600 2965200 3650800 3722800 3233400 644290 1915400 819720 4302100 3780200 1736800 1735400 4349600 2278000 834340 4139700 2721900 4020800 1381000 17639000 287250000 2259300 2440300 80589000 16228000 517390 4516000 18819000 36821000 2627400 5251000 948360 237380000 6794600 2441600 1110500 4824500 30941000 971160 2900400 9354100 2484500 1835200 1260200 2573500 2228000 6750600 49831000 2131000 78481000 7665200 11596000 2770600 1809400 5145400 47736000 10460000 1035800 15652000 4217900 76370000 109930000 2882900 45494000 1925500 Pyrrole-2-Carboxylic Acid 121570 127070 83732 241730 21450 266530 88969 23641 59647 52457 69058 164960 6717.6 132990 77124 76913 146720 30842 67657 2775.1 133200 66411 25284 158540 111310 32288 179400 51303 140880 205830 107650 20360 259790 41373 226290 116880 213960 41819 102550 352010 36381 108610 41728 43268 13271 95517 34699 11157 29635 44345 117760 2280.7 77152 32127 16901 263460 7562 303240 9433.2 7092.2 237200 28246 28433 100470 68357 515030 29238 148810 172620 232290 300210 48769 51753 79854 20911 23453 55971 133860 94170 116150 134040 34620 26721 5043.5 179780 55411 195780 48954 65668 125080 6272.8 53776 107690 31321 111590 74863 17787 105880 33742 97408 2193.2 75931 Subericacid 161920 385220 190850 111770 1038600 76594 167990 93329 210790 174850 111970 123950 2732400 1452200 190890 46413 729040 376470 455050 321660 725810 287040 1371600 550370 87779 233170 120570 321870 114150 460200 447660 57426 411130 85708 276600 966430 378270 671810 328640 570200 107080 198160 902940 766300 309970 288320 343490 2053300 1579100 486370 322850 63874 30393 150140 348160 1292000 112530 364220 426880 27156 117710 1652000 84588 163690 1048200 222130 1788900 360340 608150 251510 406900 373250 675560 240260 176320 1152600 659240 716690 484140 394080 466580 525150 1970300 1466400 2728600 3067300 276910 1601500 309780 241650 349690 327790 201300 177600 526290 969230 1194000 141080 211230 1812800 319390 205650 3-(3-Hydroxyphenyl)propanoic acid 598590 1084600 4752900 5630700 1117700 3786800 3428300 241650 1343700 10015000 28772 1316400 595310 9847200 2402000 1796300 686960 3312200 187620 572610 375080 513410 504820 1394800 273470 23708000 21628000 432840 1163800 1179600 30941000 140630 942640 312600 779080 41553000 2609600 549000 9287200 264130 178870 2604000 23446000 11488000 1691900 252850 174920 316030 26912000 14777000 849430 18487 13584 47807 106080 3958400 358000 557550 18535 18995 451320 21994000 132110 1258000 19057000 121700 76330 1360800 1839200 510810 22728000 461800 14340000 13443000 1810500 1400100 8796300 8052800 2266100 26844000 54536000 17645000 3216000 13746000 1855600 3207500 296720 19124000 25920000 5427700 5885000 2210200 741340 6724100 121660 3452900 4512700 3647500 9474400 19881000 5348900 53833000 Ethylmalonic acid 14044000 344490 955530 1948800 462930 2143500 675340 191160 1450200 16627000 9978100 15222000 18920000 14741000 147260 4572500 3229800 12489000 1127200 17209000 2496600 220330 15249000 9926500 8813700 3728500 7249600 5790000 25462000 266640 1381500 11625000 6581500 390090 346700 509510 48190000 338710 1047700 811660 12614000 2835700 868080 2192800 4825900 5155800 6754100 319890 234580 6043500 14251000 183300 3748500 5923100 1364700 339950 4981300 18078000 6919400 108370 8463300 15163000 3799800 37638000 12809000 12853000 1378400 10587000 422280 8154500 793790 986800 372050 986790 7393900 718020 565680 676940 663720 450620 345770 480420 1743500 762090 16983000 1261900 2266700 920720 1640100 1812700 6737600 355250 5411900 5944400 409940 3465300 465380 7213500 9011800 5979100 6502400 3824600 Mevalonate 148630 63526 236220 280900 85819 229500 73616 38970 263280 146370 134980 713260 5532300 304830 17588 201960 53406 1419900 96808 5577600 732130 40576 333810 74571 264920 461290 189320 129980 889820 2658000 610160 216500 468090 205960 28667 607340 309800 788900 302570 473910 268560 496210 638070 2636200 153920 371070 2943500 90254 82709 573040 207390 52989 149890 268030 1958000 909650 574400 1593300 8993000 105510 422470 7047800 8553.5 112010 715980 6760100 156610 4130700 1165100 458140 292050 4130800 74516 258320 1311900 228500 2097600 1156800 266820 122010 2171200 1872000 647710 2695000 51645 60955 4131500 649950 582430 432150 1313500 175360 292910 13039000 278640 116410 125460 171150 148410 1584700 775660 387580 5-Hydroxyhexanoic Acid 37291 9012600 314940 671390 2953100 266540 696470 13936000 112300 72118 22224 24943 29800 89517 1517900 27953 8359500 457660 1138700 54237 240500 5733000 19456000 167430 149580 583160 305090 6438800 50022 6043200 221320 323980 299190 575840 1617200 481240 54028 4516800 149450 1369100 295490 94600 33358 769040 31042 96668 152410 26690000 4375400 117710 114800 150630 31595 31661 50248 233060 9009.7 127470 31424 322810 12823 249810 11992 8114.8 75402 86773 368030 77124 556150 390260 222350 70648 305190 3759200 116550 45706000 1939100 479470 6956000 3727400 287280 2846900 920530 501510 94359 1295800 74309 324120 133860 273740 162070 5020000 101960 95355 1447500 185280 38112000 65766 30516 220700 63698 914390 2-Oxoadipic acid 7070700 29718000 14157000 25564000 52681000 10955000 31960000 26464000 18030000 17675000 12857000 15920000 23407000 27164000 5891000 44290000 50990000 32282000 55406000 24852000 32368000 45947000 51051000 16065000 25425000 48840000 19985000 21607000 17869000 33035000 19587000 27888000 18080000 19511000 38525000 46422000 42255000 33234000 40580000 28193000 29077000 41073000 17813000 40778000 26701000 21308000 34612000 21732000 43122000 50803000 30521000 14461000 23517000 6495100 44638000 26560000 38466000 39295000 15966000 12909000 14508000 25313000 20559000 16885000 23918000 32313000 47197000 36561000 36447000 17953000 36004000 46561000 35811000 54739000 21384000 49393000 53098000 38179000 57129000 44267000 53332000 58206000 47749000 56647000 19872000 49789000 20149000 42241000 64138000 39061000 19280000 39155000 16968000 30989000 50476000 31271000 51815000 29389000 15676000 35695000 27257000 49653000 Dl-3,4-Dihydroxymandelic Acid 226410 414700 256280 184630 340380 260480 387290 342400 274820 321110 329260 314850 385390 1127200 326290 289620 457690 269060 364970 597080 214870 303820 979910 236410 233540 393100 276110 275730 256080 214530 215150 241890 223220 352630 269290 202170 241330 177620 223660 258690 281310 511140 206260 281610 329740 295870 214000 247190 224660 301490 460810 312320 150450 295920 322910 299070 286280 417150 434550 325130 226870 95130 136740 242010 525070 344180 256100 563120 252930 252590 241760 267250 224910 204660 174990 387520 317220 327100 353470 289480 252200 314850 408210 337980 241150 383910 251100 251840 290370 225650 223520 372520 233630 1414800 303830 258190 339200 229710 310650 408370 197880 283000 Valeric Acid 1590100 38383000 10795000 22155000 63168000 10212000 14359000 26136000 1221900 9383100 537130 4720500 2455200 474730 16646000 1416900 13983000 9599500 13153000 521350 10167000 14847000 15744000 5871700 277250 13813000 25441000 30055000 13271000 32779000 13831000 17774000 3177100 8626700 17450000 28338000 37222000 23740000 8590100 24553000 18177000 16938000 9295500 38724000 5662200 5745200 2607800 32371000 26293000 13129000 12190000 1593400 1866400 1392500 7925400 17077000 3187800 4350600 3795900 1061400 2862500 5833600 1322400 4127000 12889000 1694500 3088900 13589000 36811000 1584500 5056100 17285000 9588500 22546000 1646400 28244000 20891000 8927600 29518000 22465000 12152000 23982000 15855000 19647000 2466300 20952000 1082900 6213900 5488000 2673400 17285000 8047300 420440 8436300 16969000 805750 19783000 288210 885890 12816000 579090 24348000 Oxaloacetic acid 11115 12170000 397130 971270 4140200 378630 880070 18115000 45590 160900 42843 22890 13875 787470 2078900 34053 11022000 752190 1499600 89448 300060 7659100 26248000 214050 206520 839250 359710 8744800 249070 8462000 205690 345620 282890 767910 2073200 671670 28950 5952600 199920 1839900 464060 130430 51398 960620 57536 177060 202810 35296000 5970800 139320 151440 213050 41994 19667 38639 296350 14482 2422100 76699 534380 12371 308040 11209 20594 101460 87823 337010 146310 730760 54708 257560 134370 496940 5354500 90286 58933000 2478400 562530 9330300 5045500 265220 3895900 1345100 654460 111930 1599800 87636 302530 207900 280600 291510 6962900 65791 27996 2064200 271670 49252000 66696 7557.5 337940 90194 1187400 2,4-Hexadienoic acid 55343 277050 316290 408300 431840 112010 755360 337750 316280 190880 114910 317350 64388 80365 276580 220490 499810 242540 546000 56610 271350 426840 614560 189110 58604 241370 224030 246390 174480 59289 263760 191520 47354 306550 177700 121910 63940 152410 200480 174800 188320 305820 85587 224210 117880 171200 78788 243320 142910 355760 173310 91256 114550 71445 167150 122530 300630 463270 217020 95991 139590 145770 55412 148570 258520 448740 138240 174960 74031 168240 167460 232180 338200 345860 39731 417510 287870 313690 503090 342420 260090 390310 437350 257110 161480 460470 109780 247330 288870 138640 59628 159960 55193 159190 269930 102150 396450 165440 129070 151440 116410 261640 Methanesulfonic acid 2481500 50878000 33446000 60914000 34481000 10892000 161750000 65532000 18164000 7552800 3827000 19339000 8199500 30247000 24105000 9014700 90144000 53290000 56801000 5890200 14982000 35324000 62050000 16553000 10964000 78581000 28515000 229740000 6754200 113460000 41294000 9520100 24787000 26399000 32044000 22452000 51556000 93940000 31585000 61469000 11791000 5943100 14131000 19885000 5355600 4336500 120260000 30076000 24267000 54608000 4413900 1954500 1978400 5505900 11807000 27409000 5548500 10836000 15057000 1644100 2167000 7030700 2794500 7767800 16382000 6796700 25353000 30366000 41735000 39378000 17454000 13151000 47717000 29521000 18201000 14914000 62235000 108230000 52418000 20377000 31374000 50879000 10986000 22687000 45759000 25256000 23481000 42037000 79966000 369580000 16187000 40547000 10321000 4139600 39689000 25212000 18548000 7388400 10112000 20268000 14989000 18191000 4-Hydroxycyclohexylcarboxylic acid 136640 130510 91423 286130 740960 3118400 382010 110160 16638000 24590000 81193 193120 21741 283090000 192010 23138000 270460 3492200 1744000 39065 36874000 256510 1218200 16771000 387150 2872200 11622000 241460 779180 641790 903210 167110 14814000 45089 1513100 4320400 29902000 312570 34517000 190770 416910 798810 240340 122630 165330 769900 6131.5 547760 2389400 1116700 241280 48315 16455 35186 26234000 706290 79887 6362200 36657000 20902 12187 2374000 28490 217150 1019500 7911700 86477000 3894800 1174400 7288100 463300 64632 291680 1137800 45832000 5736100 195690 30042000 1512400 2476100 1213400 16333000 555700 1817900 42405000 755680 107770 5658600 711030 204690000 526660 885860 1056000 329150000 5093700 90182000 1781200 58519000 102900000 16417000 23667000 1882000 3-Hydroxypropionic acid 125850 118220 337790 319210 174190 234190 235910 39756 51668 575240 59059 175380 8984.8 447370 251710 138340 213550 233690 20382 17327 25688 69996 117090 166900 14623 1030900 1324500 32174 193680 81276 1604500 11003 88691 65182 110610 2299500 92972 35537 444170 72644 40815 273910 1255900 593140 188390 26352 58065 147230 1357100 817170 41722 14055 98892 12149 23088 298260 87696 64141 183250 24265 7842.8 1052700 2573.3 89666 1130500 186500 22920 109830 141540 137510 1132200 113000 807490 788660 166240 97372 472930 459410 254320 1335800 2497100 982500 331870 819440 148420 448520 68389 1079200 1113700 358090 397160 254260 117570 452790 85439 240690 391950 301630 580320 1032200 387690 2852100 Ureidosuccinic acid 73283 72959 14360 50480 371330 9823.7 144930 41320 57847 3452.7 125890 63422 411560 16793 66481 19928 602560 27420 753360 8069.6 39092 46285 624880 28878 30460 9525.9 89325 14636 1597.7 108050 333980 1710500 4657 260330 15610 848.19 38325 193980 28248 30701 2112000 10319 2872.9 15579 2849.1 9115.7 8628.6 13779 1736 72963 2152900 4051.3 2271.8 1189.6 24875 14721 8017.5 284.57 39293 6938 1752.7 42177 4109.6 7531.7 119400 2030.9 10414 3729.7 68822 5874.7 44884 3152.6 6329.9 56221 3476 876480 65796 32505 32786 45667 56009 10415 63866 15230 8628.5 93728 7173 21996 45936 48287 3454 12062 3467.3 845.91 118860 20845 290240 11220 8084.2 117010 4406.6 8625.9 Iminodiacetic acid 7520000 20502000 27842000 17715000 38159000 9000900 16315000 3632800 7152800 13348000 639250 27676000 6009900 7649200 3458900 2986000 21273000 47638000 15651000 16718000 9819300 8965000 25910000 20902000 767970 7873600 28010000 29150000 1328300 14354000 47749000 11066000 5615400 8813900 6432600 2965400 58777000 58366000 14146000 94955000 13997000 33456000 6609400 9338800 9753000 59899000 14979000 2041800 3679700 32488000 30595000 599040 18251000 3798400 12811000 66017000 9299400 1436600 15467000 454210 3543800 50228000 960530 9880100 50229000 6322400 6286400 44730000 36503000 9236100 38610000 12574000 4150500 48043000 3765800 12024000 23094000 8955600 20742000 9865500 11634000 12190000 27582000 21229000 11863000 18616000 4547300 13979000 39276000 64486000 4614400 6782400 469590 1785900 24477000 7431900 12262000 8919200 17651000 51376000 5071800 3313800 (R)-2-Hydroxy-3-phenylpropionic acid 2342200 1190800 1072300 2296500 923490 570650 1324500 337650 856060 4731500 4240700 14327000 27172000 2231200 272080 793130 7637200 5755500 6377000 23820000 4042100 1674500 33700000 2140000 3555900 2725400 2186900 3670300 10929000 127080 731640 4714900 2503300 1048600 1846800 105100 67473000 281450 1743800 2045500 5323600 15393000 738500 4908400 3603200 2252900 1900800 534930 316840 4815100 18564000 450080 3020000 5443400 3909100 407450 5404400 15740000 12783000 241590 2018100 394770 6158300 3150600 39409000 1490600 472060 38150000 595810 9255600 357540 171660 548820 2694500 1575300 1324700 1471500 832480 1668500 1061800 308060 1265300 4320300 840650 2672800 2484700 1360400 1273800 1687900 416570 8300800 1181400 3274500 22442000 2138000 5175100 4329400 1013600 3208500 4124200 2064300 913080 3-Methacrylic acid 1831000 1475200 2101800 1924600 1953200 2034900 1852300 2053700 2211600 1808800 2105100 1452100 1902900 1688600 2110200 2751500 1524300 1529100 1762000 1360600 1162300 1662900 1075600 1536700 2257800 1600900 1952400 1554700 1121100 1733000 1636500 1399700 2017900 1562500 1658000 1584200 1004600 1249900 1495500 1653800 1452100 1370800 1730300 1516500 1474600 1077200 1621400 1458600 1454800 1226600 1449600 3357600 1972400 1584700 1798300 1101100 1825000 1078600 1642000 2062700 1554800 966080 1714800 1169500 1361100 1372700 1861400 1418200 1842600 1442500 1934200 1983100 1469500 1246700 1714300 1528700 1332000 1722600 1398900 1356700 1923200 1741400 1457900 1943400 1458900 1308400 2121800 1848600 1594000 1786200 2716000 1792800 2194200 1752000 1992500 1923100 1819600 2047700 1979000 1450700 2136400 1680400 2-Hydroxy-3-Methylbutanoic Acid 3009600 212080 582730 579830 315840 1025400 654540 125900 2518800 8014700 5003500 6570900 22147000 7332600 159620 3140800 1739200 4274600 703280 7008700 2190200 239470 7453900 2284800 2484800 2707300 2876000 3851100 14296000 142980 1155500 3079300 4830000 293990 318510 454860 31357000 376450 3783200 487060 3362100 3579700 814770 1471500 3236300 2538000 19211000 495200 575050 7522600 7222600 160860 2318500 5648500 2443700 250750 4432400 8595500 8111800 53906 3661500 5930600 1380700 20222000 8151200 9444200 2768000 18339000 375710 4628600 555310 1136300 290080 723740 2589600 396500 234410 622650 368680 285190 236720 396700 986520 486740 6023100 736480 1840600 758120 2065900 2386500 4933500 265280 5400500 5534100 240340 5028900 352950 3014000 3442200 5196800 3958500 1878900 Isobutyric acid 41297 231110 98838 149660 509600 168610 185540 152000 59506 116430 92376 98712 94478 109440 122290 254170 176300 281960 204180 34362 73855 168880 158220 94812 68724 170710 211030 126440 136070 144950 186850 85842 128440 96913 190990 118350 269550 199480 106690 107500 110140 111910 104300 389310 44390 34541 200950 211750 202400 164290 25281 27315 10632 47612 75692 78601 74408 107900 170090 7577.7 19475 22444 30002 114910 162120 51222 100220 114510 306270 146130 111460 118870 207140 134520 199040 196120 149320 199470 344140 218980 100460 156730 223990 224320 284590 265260 128180 164230 124880 76564 137610 169620 19534 136010 197620 59606 222370 210280 318940 118310 399850 363130 1-Hydroxy-2-Naphthoate 21214000 48350 51273 77804 5528.7 655800 9073100 24417 342340 353300 157790000 8694300 199740000 67250000 14114 8162700 2071800 12773000 179710 866180 57407 803870 8033900 249190 59211000 480620 36008 71764 14902000 16381 344250 124030 103840 21002 198240 91382 18123 163330 50272 101370 127140 99484 5379.9 48163 9934.7 149950 142680 16915 46981 140590 42432 23651 116790 26705 89219 14863 3287800 272910000 52551 51718 46945000 1821800 5643.3 118610 3011500 16127000 43268 183280 1622.5 185810000 396550 41144 16960 437270 5693100 7084.3 52105 526870 183970 72891 20888 60249 22584 401510 16450000 40677 34769000 298480 935570 37882 22778 144180 10095000 538410 5264.7 1616000 127690 36240000 60433000 70896 12446000 22933 Uric acid 185120 88204 231960 198890 189220 194350 113950 229250 423500 191670 227390 195570 233280 222420 300880 259630 203680 178370 149280 195620 79004 183490 104160 147010 291600 142730 163300 98551 212950 221720 210270 90350 233390 224430 285770 139900 130470 85201 373850 92032 84953 232390 132860 129470 133290 134540 232110 119190 159930 136020 119470 226270 164550 191920 177090 141590 212790 127340 125520 228900 211370 208720 89340 168900 125680 340940 217610 121650 230340 185140 159840 475560 507630 172270 168260 1366300 136500 145150 141520 122250 128700 127120 92702 164020 243150 89426 178990 150910 166990 340300 171230 209740 224630 201200 216850 135660 172690 248530 176830 120700 283980 197640 Ritalinic acid 223550 845050 374750 446040 2013100 697910 1569300 953400 518830 375630 170940 432230 190260 334570 831610 808170 876740 694580 669290 282600 447150 1289900 1168800 461420 85328 575870 262920 255310 235250 265080 594180 222010 645630 2405200 740880 97032 84021 334240 456270 285910 120140 1308400 739330 1163500 1429600 1745600 31600 1351600 874030 1422300 7621.8 493600 61690 651190 734220 1042900 1979200 1478500 736460 853880 455990 37878 348710 831800 1009800 1411200 564580 841490 643230 1207300 925690 654250 1474200 970220 348120 968270 1364200 1087300 1365700 861970 766500 1200700 973710 691600 410220 804920 296780 873150 529340 429110 669570 811700 70098 374770 291560 339680 770300 393850 933850 166190 74439 557270 SDMA 8812.5 49095 65781 127490 4707.9 4675.2 7370.6 9 13578 39790 68191 47412 13039 62074 15519 17499 5858.5 65707 84645 40024 131690 3597.4 7303.2 31942 98759 146150 46481 9 58271 141830 59917 47585 31634 40844 41334 155330 87867 9 64331 86439 49115 64019 44196 22722 25468 9 50044 5721.3 25053 62974 82463 9 23159 11933 40082 129000 32237 54152 55947 9 17792 60313 3540 64512 149630 27819 71593 48697 9 60481 96659 81011 9 9 36190 7246.4 159230 47148 73881 97954 91510 10907 40056 83919 63170 30612 35829 23831 76336 189560 9 26251 47664 56735 4248.7 33901 5222 35182 65030 108340 69084 69220 Tricarballylic acid 512730 47631 2358000 4827600 454650 1341800 2881500 928780 374430 184870 367740 672480 529250 5140300 1260800 844540 2986000 2174900 1501500 245330 6883000 231880 4596200 619570 1229500 6560600 5597700 331740 2366000 2833100 4218500 572380 973770 677250 1997400 1048700 1341600 3026400 2387500 862210 582290 6870900 2005500 1079100 784020 180810 1196700 2320100 2211000 1062700 721550 426910 36557 36725 254750 785310 2710500 2884200 199300 214370 404740 12033000 535750 625840 5158600 729900 550450 114180 836030 771470 1691000 51415 6047500 2806900 2963600 7482100 4425500 5507300 9105400 3540200 4718600 5833800 7967800 7115600 5720700 4574800 840610 6607700 4823500 4253100 753760 1519500 2013000 4205000 4649900 867760 6363100 4246000 5438300 6688800 7462000 3079300 Isethionic acid 12186000 4198000 61798000 130120000 3430100 22040000 8290300 1432900 495280000 50374000 100310000 15256000 25860000 107220000 1317200 11332000 1789300 10218000 5205000 52686000 8290300 6776600 9407000 12885000 95982000 219120000 2611600 2613800 2694600 170600000 153760000 2017400 11406000 2484900 5847700 30359000 9127900 5423700 6176600 7039900 2339000 4393300 6924600 1669600 5021000 15111000 107950000 12934000 153640000 4668500 7195200 769890 61655000 11754000 43058000 8910100 6770700 58805000 57369000 1432000 10526000 23793000 2646400 63812000 61308000 16619000 33928000 5113200 6544600 7399100 9562000 73211000 27646000 6523200 57327000 11327000 6924200 7690000 7303000 7128300 157980000 6671100 23131000 8364500 18673000 3542200 30584000 3628500 5417200 98820000 2971400 11048000 52729000 56484000 5780000 2953500 3040100 586690000 53868000 2110400000 10065000 5929900 2,6-Dimethoxybenzoic acid 99566 393360 40871 140500 138760 458.32 179230 13008 48950 164220 379820 263720 1256900 158550 16421 23812 1716000 235020 319850 4016100 186950 451330 5265900 123960 168680 499990 122140 286380 454760 7210.5 42330 72843 116300 99751 355930 236790 511930 6925 75726 121200 105480 2785900 231950 569830 358570 95483 340960 123220 85205 352970 1920300 247390 109670 149970 282550 108100 224580 1414200 2547100 15224 44470 29336 1830.5 91759 2251900 126320 45945 2173500 78265 620660 30262 38869 221280 396510 91244 486620 252010 125650 211990 154600 55593 157520 1278400 121960 186560 218120 221750 205000 282690 37494 191500 195700 482100 12417000 268850 234700 1078800 34795 755470 776240 156430 35255 (R)-3-Hydroxybutanoic acid 512090 86862 45266 70331 109430 52979 57446 85784 39007 732300 273790 136210 167880 240760 21686 101630 75907 493530 122090 310830 96168 78494 103360 50266 336840 50384 235020 24902 201270 14225 67533 78594 198800 69626 276500 298790 133000 26799 106700 39033 59345 376270 204580 523630 118800 19653 131230 79447 5602800 35692 93141 30209 531950 42419 31565 19015 57796 134030 369030 5508.8 62526 137320 15765 403770 151140 476570 136790 33283 130450 274450 52622 185390 273520 143870 182250 124120 53990 1903300 152100 257570 280980 732210 230830 310060 417600 149700 784500 177820 40802 882730 288360 28073 163080 1843200 103280 415920 287560 358830 601810 28758 1115600 212760 p-Hydroxymandelic acid 314830 216210 344980 342520 294990 229890 274470 94317 276420 404490 80246 353200 56342 305460 196880 191610 315240 218940 189550 240400 48513 203720 304780 380670 96585 416460 516660 244740 300590 125130 640310 198860 155400 192870 273860 665630 267910 270880 377930 103580 116950 489180 497450 366250 226700 185830 104490 170960 547310 489590 330640 37902 77345 151740 196630 277300 107200 240530 265020 116910 228560 468940 127620 166840 512930 307670 186150 256350 382970 209620 488590 175670 368830 424790 167150 224700 312390 266560 186510 487970 860030 453520 236290 399590 257770 153370 229710 579560 645690 275780 210930 81249 202460 183540 246410 292510 152780 370890 246000 491290 156520 920910 2,6-Dihydroxybenzoic acid 17182 3717.6 69306 79085 14901 201550 105750 1540.6 79232 51142 194340 38251 5165.7 1301100 63836 179580 61242 299900 53501 24627 32255 43673 50415 40230 77653 27085 28164 21343 42267 8015.6 26825 10315 194770 14413 99830 42242 19734 9256.8 295640 6879.7 12092 14874 29230 23440 15179 2005.9 34989 266810 96478 101120 5549.7 5678.2 851.48 1948.4 111860 103990 2691 520410 79430 330.75 134670 58380 28489 38846 51417 209420 43881 9164.3 18410 333640 35445 17364 36229 38107 1405800 38349 90434 748380 60500 60887 124140 88898 151470 260230 199140 94392 3052800 202000 29948 78106 123230 119350 437450 382310 49611 75072 13764 77949 112790 37882 987100 346590 D-Malic acid 37150 99870 104900 46960 175040 29214 39202 11436 12333 41569 2970.6 110780 7185.8 11531 14238 9962 73844 246490 94757 61479 15097 28378 63101 82982 539.24 24112 107080 140920 14055 57056 252430 23579 8155.8 106450 13259 8982.1 243100 252760 50233 431420 64599 157280 16014 41403 36910 260260 39964 2401.1 17177 150340 89080 2407.8 88097 5607.5 61732 316350 19335 2757.9 42610 6314.3 3725 276420 1801 44131 455320 17228 2409.6 172740 175350 51577 157530 49506 21740 286060 13412 36568 221010 29537 119700 51352 45258 99193 150890 74137 31423 117960 22914 71573 152920 275900 2747.8 18780 531.63 4237.9 101780 17936 34552 30660 76718 254990 22736 7257.5 Sulfoacetic acid 321480 582000 176370 542670 50093 317900 103910 56486 310690 83186 301270 114420 244520 136500 99822 186990 27286 725820 89620 268340 363860 58234 99435 61220 85007 580760 428870 85680 215240 1396500 1452600 76542 115150 50775 60249 196110 23680 86594 81934 96711 71052 65432 578600 51332 180390 98436 169850 118670 243100 111720 36991 27808 145350 128680 339570 47282 3282.2 84894 233900 17162 23017 146630 104810 144070 170770 75744 208240 27015 58408 676610 121900 245270 224550 133190 337560 91612 43811 268150 125590 1205200 517790 64171 77073 433540 319220 264310 215430 122470 31339 567200 84248 240200 138990 99831 53229 72734 25905 565410 95689 380790 368940 161220 Morpholine ethanesulfonic acid 252330 432720 358700 3379800 963990 844320 209690 8231500 317420 6631.8 8760.7 60448 78567 479300 101150 90793 19294 397140 774600 96343 588970 919430 3372100 9270.2 11979 1004700 246920 4841100 5804 556500 339370 168710 149340 1878400 648430 271020 166310 2603200 162600 31380 145600 21449 658520 134460 120330 6773600 296970 1119800 1502500 977010 119170 35468 239130 8334.9 299040 107610 3254.2 238310 395890 8428.5 334550 58290 9494.2 9817.5 140980 98518 371400 199980 1592200 203890 18076 1646200 1654400 4115900 831160 10982000 5136900 1180500 1984300 1860400 369780 2059300 7302900 8413000 1213800 2847000 68281 1705500 1444500 2784000 183130 520240 187450 64095 246410 168110 1107800 81206 551990 445180 579650 142490 4-toluenesulfonic acid 595620 89517 250430 39623 214740 221600 155580 148230 295730 364520 120860 192100 439690 653750 195370 117110 219480 124720 46313 152660 78744 130730 144870 252320 347520 193350 118060 102990 157670 107250 106190 67589 85527 108350 119730 161700 68059 113910 229980 69741 75727 38620 93770 81919 87927 115170 106420 103190 134150 77675 46003 138770 136220 106940 72175 89958 31227 81200 156500 101040 184260 90585 45202 87603 142560 162000 175460 119700 74696 145020 169240 141870 115720 45494 104810 69732 56546 115020 86264 148610 76862 242180 72828 5011000 96592 68277 316050 135010 91207 109070 96267 113830 134230 53645 150380 160920 124430 153940 99705 90848 120660 127900 3,5-Dichlorosalicylic acid 6347.6 2277.8 11457 20433 46693 74697000 2324.1 5463.7 64167 1474800 2644400 4133.7 49769 12210000 13546 82748 89252 625400 64307 2058900 22044 3537.1 43101 143570 51371 134750 64226 5394.5 639.83 5319.1 368060 228480 2026300 15174 93242 528680 281850 660.79 2009300 6265.1 344030 48313 93583 48523 56077 10390 32083 857.77 476760 251640 453600 58519 359990 2563.5 636770 12584 65723 2121200 844610 8325.1 1738.5 13435 27270 50302 82792 976870 1322700 18300 44542 1411300 2790900 1368000 218620 66935 2416100 24771 2016500 13405000 138370 211380 33292000 94767 33756 669900 2196300 10844 5988900 397730 658610 194100000 29267 99179000 6401100 15685 10261 6267400 39801 77922 430940 29699 63385 92730 3-Amino-5-hydroxybenzoic acid 548070 2611200 2867800 3078300 2801800 2051400 5699500 1739100 2020100 1310300 1095100 3156800 427150 1299600 2078500 1685300 4454600 1682600 3976800 478220 2785300 3447000 5657500 2229100 670060 2765900 2041200 1925200 995720 1243700 2222900 1834800 1082800 974490 2857900 1836300 430750 2859400 3264900 3201300 1956400 3885300 1212600 2823900 1356000 3466700 666290 2650100 823740 3439900 1025700 530420 987020 1070700 1316800 2180000 1726300 5089700 2112500 434500 1438900 3939500 472410 2358100 3100100 5851400 809310 1182500 1210800 2303400 2204900 2093800 3352100 3786900 286570 2886600 3308300 2696400 4256700 3162100 2384400 3345100 3046000 1945500 2239500 3267500 1924400 2555500 3108800 1493100 1012300 1685000 211210 796170 2675600 1052000 2482900 1121100 1988500 1294700 441880 1767700 Homovanillic Acid sulfate (sodium salt) 31459 1360.2 35149 17049 1694 4515200 11476 6884.6 392070 307640 132240 61398 225020 22708000 6644.7 92817 1274700 16467000 2358100 597310 167780 10874 122860 300460 424870 7445100 2687600 5394.5 34603 11162 54938000 30160 2497100 28482 83596 17306000 15058 34590 8065700 35909 31353 97482 169090 101220 20394 44197 44070 9566.4 297920 2505100 208130 53650 94218 38975 539260 117180 104620 505510 189950 3320.8 15805 215630 972.52 78364 501420 611930 546780 99281 60796 739950 11745000 1031100 1383200 12762 1240000 18735 2622800 13527000 229600 818310 6175000 59955 21490 3810600 19529000 555560 207690 1137400 382310 10381000 1109600 12476000 1024200 21725 6548.6 242640 502110 486080 2209400 5316 3914100 134730 a-Hydroxyglutaric Acid (sodium salt) 18946 120960 53388 33447 135130 9 102960 20237 15803 31566 9 111950 84080 17076 9 12001 270970 80045 179520 310870 70820 174470 216590 37925 9 62507 36042 60731 20835 51622 114490 18933 9827.4 73971 54744 63550 148920 181650 51256 230220 32284 93657 73125 85280 20568 197540 57477 17069 58453 106240 61983 10112 34062 37997 134280 228300 94780 10755 31030 8870.2 9 130830 10114 42368 189090 17694 33426 114940 138510 9 101470 28162 78830 217470 9 142870 119220 29708 162430 9 65625 78403 102300 89837 27118 79833 16717 54857 186010 122720 36977 40429 39026 15153 145990 63614 190150 30938 18617 152430 9 9 2,2-Dimethylglutaric acid 17188 83122 64519 91459 93586 325150 9808.7 11720 39525 384740 76745 75242 121270 122430 15355 101440 111150 541650 100030 654930 317390 73659 32081 87378 5142 99021 84217 55871 71318 54569 107120 43089 86647 11112 85481 113530 74189 103030 307790 68100 14047 70464 133130 113260 141340 36442 224540 19708 335500 106950 252310 55380 81859 87907 448010 62350 67336 505300 566560 7648.1 156730 72697 159240 857530 278280 1286200 144500 219250 93857 306050 86802 86410 132350 103830 206000 81737 99729 118130 139910 95298 102540 160060 140270 143490 195410 90313 49370 104440 136240 465910 109150 53235 119990 218480 141800 87286 62535 116300 143860 90966 324450 177830 2-Hydroxybutyric acid 2079900 1043700 476280 192270 263870 223760 592170 331150 223150 1184100 2819100 1793300 13809000 1526700 77779 735120 742170 1133500 774180 947540 436970 239170 3280000 789880 728480 529290 488280 506810 2881400 768230 904580 2310200 394380 475350 476980 167190 1255700 911380 203640 463600 2207400 645580 429770 557910 277460 415350 1602700 314930 105580 638980 1120200 33771 615200 1106800 903200 567380 703030 1720400 197910 205340 1125800 712740 301400 2223000 709250 1135600 456140 2532700 372290 804840 300040 549390 1764700 619530 339860 164540 314710 160860 516750 152070 965870 366300 208940 315940 879100 344160 1018500 188260 283820 572970 212400 184810 2538200 328620 328010 678020 805820 2222000 1043600 340820 174820 1401000 2-Methyllactic acid 1958000 1048600 492190 215400 295890 184630 568960 353670 151310 1229100 2850000 1857300 13053000 1461000 101110 768760 725980 1196500 794620 944380 422290 204980 3392700 746380 721480 585860 494970 535150 2942300 749190 967840 2224700 425370 417620 442650 154530 1240500 927760 177060 420320 2180700 594280 438960 549920 280510 435730 1638700 339980 100360 648370 1242100 28689 622240 1115700 885800 541500 655170 1810900 195160 222630 1152500 623570 244710 2300200 703540 1157200 445140 2665500 379000 785020 291750 496020 1841000 667820 469900 149250 297260 164350 493710 135180 1064200 370450 202610 288530 930400 372730 940900 208760 293240 699730 212140 196810 2459400 291960 343510 714830 797710 2225200 999340 333940 144380 1358200 Citramalic Acid 274890 156430 269790 324270 294590 52129 1401800 142940 581440 564610 3014700 3803100 1456200 1285700 55137 308940 553280 591800 562660 4080000 4048500 1480500 1784400 609210 3036800 465410 192300 629160 483780 115250 513060 419860 210410 220250 415880 140770 439940 306220 209750 298790 310720 387610 1650900 342530 172670 1169700 3498400 159980 2018100 920970 1107100 152700 361990 252560 463500 130890 2526400 808170 1048700 168810 433810 992910 1096900 197480 827270 2025800 255070 247000 88156 857270 403650 534600 2936300 693020 524800 287480 353310 387380 321260 147360 292940 666330 773660 335390 253850 300250 833210 292440 1229800 1618400 1473700 238000 2714200 4628000 438920 1925500 594940 656390 384590 5530100 956980 109350 2-Hydroxy-4-methylvaleric acid 13602000 579300 1142500 1994100 665170 1917900 1134100 298460 1734300 15170000 8997900 18246000 21516000 15039000 160960 4034300 4434300 8512900 1860900 29536000 4632700 371760 28789000 8428500 8685700 4466400 6755000 8510000 43407000 211960 1475600 12677000 6406700 476840 547990 848120 78979000 356630 1206100 1250900 13587000 5160900 1101100 2904200 6326500 7447800 11407000 681740 282460 9971600 18077000 275210 3377000 5953700 2231200 568830 7552200 30748000 9536800 118140 6971200 40658000 7996900 45427000 17605000 15597000 2156200 22216000 451940 13121000 1232800 1090000 470840 1833600 10882000 851370 1198400 748370 1122200 787770 358930 791180 2259700 957110 18823000 1735200 2749200 1217700 2496400 2867700 7722900 422370 5399300 9081700 492310 5609000 686340 7971500 10059000 11352000 6343800 5577800 3-Hydroxy-3-Methyl Butyric Acid 412820 2481900 1983600 1308500 1665500 242900 891470 306310 449640 600550 1420400 481410 345580 692050 355790 481420 890080 472920 1196000 502000 816160 302200 1710600 268250 1165600 788460 559650 11011000 90718 1839900 473090 874360 425140 156090 1131200 868840 966370 1744700 514640 661790 942010 515850 1013700 1151400 304910 405380 796390 1485100 1095300 787400 699090 252760 241770 301910 580340 678490 232510 289220 484890 239290 338660 1210200 317230 431980 492140 322190 821800 965910 1098800 237510 472310 907930 1852900 1289200 382380 479480 824820 586430 946810 631980 1177700 950290 990120 1130100 370050 943720 364850 761430 627440 1296600 602800 445910 326840 380020 868380 385240 585490 587880 354140 1378000 517640 775550 Caffeic Acid 9 116280 9 158280 9 76474 9 9 126690 407560 56720 9 291730 15088000 178150 410850 65311 223200 284390 1981700 2289500 713900 271220 175820 9 9 478470 9 62065 9 9 9 1328400 9 262100 1067500 16558 9 2088100 9 9 140290 333010 282630 411890 9 9 9 769180 306210 9 9 9 9 2436000 67577 9 2664300 24601 9 9 9 225500 141060 438130 170400 1527300 9 9 344860 224200 151450 189370 353300 1376800 41323 388010 2082000 670550 476540 1911000 2269900 833540 236010 827640 274390 6228900 1109900 355680 9 125190 1270600 90897 12358000 220750 381020 146440 2184800 21447000 1067800 657520 193480 4-Hydroxy-3-methoxyphenylacetic acid 67877 7814.5 73064 19126 12915 22202 22186 3271.4 28973 9 54318 54242 22039 40433 17985 899720 36410 57965 9 29339 23528 9444.1 11150 52884 207500 66300 866780 16864 13079 58293 24584 9 183500 21311 50758 558160 9 11203 471910 14533 9 3896.4 54564 9 19554 30935 70581 9 8944 19840 55524 2975 24304 6450.1 50719 12181 9 193740 51974 7992.2 20950 11301 47068 44445 54175 99258 9 11952 16336 139230 116530 9 23144 11417 470680 9 9 110030 9 9 9 9 9 8704.2 383660 22856 17449 122330 18829 171290 129960 36841 137980 9 9 70213 25100 176010 70481 40018 95396 57769 Hydrocinnamic Acid 6887400 13759000 27602000 20641000 71751000 10448000 16816000 16170000 671250 10276000 1057600 16429000 20230000 1661100 50808000 8025000 12065000 15057000 8449700 11945 5975800 13296000 10567000 5302100 484250 12418000 8819500 3636300 13832000 2048600 36265000 989500 8090800 11559000 12066000 751460 6523000 4252600 1479300 2251700 954040 2833400 238110 28162000 456150 1180200 2764500 2494300 149810 5210200 810750 582010 39409 1667600 404480 1265100 11260000 1550400 565660 411960 768070 842880 4804100 3874100 198890 690200 808080 9885200 573500 1095600 1237100 567940 13803000 750290 3522400 17189000 622710 3595800 22608000 2643100 1393200 32876000 23416000 1384000 7654000 23623000 51786 1626900 1325200 869510 12443000 7723300 5134.6 2231 11088000 199980 11123000 1196200 4121900 3275700 3482700 18711000 Mandelic Acid 2312700 820900 16474000 8142900 788940 1274800 1455800 546880 347090 36429000 2566000 3348700 1741300 701040 1076500 973620 1528800 8818200 2405600 3228800 28903000 1247400 3165700 3080200 1367500 11577000 22497000 290390 3232800 1259400 3673400 1120500 11812000 1235000 3089100 9918900 1968000 3521000 1146000 2213100 1181300 13770000 873100 809650 7196500 2634300 1398200 2565200 2292500 970370 985630 456660 3144500 102180 7416400 4255000 2395400 1417500 27550000 410280 12592000 54408000 2009100 4575000 1710400 2401900 8755200 32300000 2079900 919450 9714100 89056000 12074000 1780500 4459700 1539900 1276700 2920200 997880 2026000 5626500 807440 3148400 16326000 2233900 3085200 3932100 2346300 725520 4201000 929260 4436900 1052100 28814000 1563900 264010 1631900 1106600 1099400 80442000 2712400 1254600 DL-3-Phenyllactic acid(Pla) 4603500 1840000 1088000 2006200 1360800 443050 1389800 389010 798440 4295700 4500500 17229000 28130000 2182200 221820 637280 8480700 5245600 7084500 31990000 6974600 1930700 51851000 2807400 3296200 2706800 1912700 4117200 13217000 155680 727260 11455000 3131300 1045100 3308600 90030 94291000 487290 1870500 1964800 12356000 16178000 594920 4486400 5263600 2601300 2907000 661990 337110 4834400 14911000 430920 2938300 5497700 3908200 359750 5392800 18609000 12628000 245120 1407900 631990 9295400 3801000 46576000 1471700 675680 36311000 622120 10577000 437050 175260 736110 3618700 2301100 2219400 1614800 858690 1869200 1441800 260260 1386500 6119500 723210 3002400 3989000 1477100 1334100 2016100 392870 10875000 1815900 3390000 23267000 2889100 7626600 5159900 1072600 3775700 5903400 1835300 767920 Sebacate 8160.4 149290 62733 53848 480240 28444 128590 25940 37306 25100 13956 13391 19304 123640 150200 17892 208380 72639 305540 61624 113960 251480 940330 30453 27940 169720 53382 88787 24659 65071 421580 14475 38185 24029 165430 318410 55107 42232 45043 50158 20482 13119 55045 80460 16872 30353 26497 1330400 185500 57262 74023 7542.5 7302.2 72918 26091 291640 4371.7 37363 20351 5937.1 12072 18576 15481 44999 106810 22800 56215 24844 119510 38597 187090 98248 1057200 271480 89413 474660 131320 63959 418440 210300 53469 411010 308980 209530 103650 476070 65056 209250 163240 25970 42215 174830 10718 34865 334190 30103 657550 20760 37727 99834 89216 66012 4-Methoxycinnamic Acid 103530 87056 16484 5946.5 36219 17532 29101 6575.3 14981 20341 10811 110330 56294 79126 14221 4846.5 31443 15921 22419 57908 13211 47992 18888 9318.7 15882 57220 32824 2942.7 4127.1 8305.8 10382 5545.2 54069 9194.3 35689 65822 1199.7 45807 192820 1540 5547.5 2786.7 158800 42816 20846 5949 69017 11712 11567 110230 16085 4524.9 2784.8 1905.8 23960 19067 2183.3 14214 143500 3184.5 1664.8 69958 7717.4 18160 1940.2 48560 31857 98965 15366 34417 160630 10471 32845 76116 47311 4322.8 11600 55538 23807 56605 120200 16934 24535 15750 56262 254860 418320 65905 13038 84293 25502 56159 17207 127420 48216 59662 370050 11543 36039 15265 20133 34487 Pimelic acid 4974.3 162690 102330 85696 253910 27419 75983 36155 31125 31719 67759 34670 23990 100690 75037 16897 341980 76574 184570 72633 206430 1189700 720030 90262 47315 155440 58084 117610 32060 158260 363330 41606 65560 62850 174220 265670 103250 74856 119190 55629 55734 35473 194450 164090 29350 21462 78697 859140 240440 116620 21907 7928.6 2506.3 5920.2 21199 172560 10874 47368 28147 15417 2965.1 347050 47933 48601 256690 13724 72614 79057 306440 28653 49352 57900 219930 464230 60355 2517900 260950 94382 137400 133380 92764 195180 534980 284480 152850 445600 49940 182260 133540 128650 64404 531000 26712 22762 181700 22847 2373200 30807 28022 181090 71133 117820 Indoleacrylic acid 515220 95864 4545800 620090 347370 277330 368920 404190 220330 87299 613650 406450 1192600 286520 820280 125370 1668600 506660 476340 9021.7 204080 338230 254440 172070 49931 557060 268580 136090 241840 1083400 507840 353410 33471 207340 209120 51310 81181 2590.5 464220 60743 289940 431070 120170 77289 23868 59847 371010 307090 6446.2 84470 191400 11980 8073.6 75136 35312 100380 66155 7273.8 79137 4643.8 33294 12394 225960 107070 32478 80663 76665 6722 266880 38083 140260 89869 338650 89955 549560 12975 62712 876390 291700 154500 943740 245460 2287800 466780 403200 90642 9237.7 1300700 66358 246510 38805 174030 15641 4393.6 293850 338710 428090 60602 302170 405960 521820 109290 Cyclamic acid 310770 4895600 59268000 1180600 1027800000 170750 14207000 79629000 114260000 1562000 9870900 5365800 8712500 434350 460430 3470700 1407700 66381000 174010000 203250000 387590000 7634000 81839000 3192000 51050 160720 8574500 1686600 48646 643340000 340550000 210080 48609000 406280 83578 685340 183520000 248460 609210 188780 269460 5949800 336260 139040000 1417000 139090 438420 1665100000 648110 564620000 30101 270260 36240 522970 51041000 333230 450150 81155000 3739400 935400 157490 32337000 36790000 60724 59283000 1088000000 1825000000 170710 310370 105500000 217430 73846000 1291700000 963240000 197500000 430670 1615000 54193000 857830000 276850000 7298600 1664600000 610170000 855270000 51053000 33850000 35543000 466120000 933180000 752360000 93384 36819000 552130000 829040 14120000 211320 164590000 1460200000 1097600000 384030 5522600 227370 Carbamoyl phosphate 26747 130510 25060 41126 60072 78895 133740 443770 45190 20558 44843 14852 134670 45496 108910 2668.6 66226 35504 110340 80909 116620 46942 284380 71732 18248 57265 84302 35805 69422 55966 89226 42067 39926 192170 41951 105200 78239 41376 171910 47725 28220 70445 77462 57221 234770 85103 42967 51411 32548 133540 244490 205170 3261.3 168360 65705 59821 27532 47467 89310 296760 46056 108020 272150 237390 54696 263730 94609 163030 92925 57939 49906 120390 113410 53857 36457 134890 412360 100620 429250 382490 180870 330190 350690 37681 91286 527060 387730 218140 63457 107690 58719 36309 167690 27947 186860 24057 94299 3166.6 230390 27742 432950 95409 Ethylsalicylate 22099000 20030000 21288000 17438000 15597000 6717500 18423000 21742000 22679000 19827000 21797000 19718000 19819000 17993000 19745000 22645000 16008000 8369500 16416000 18606000 17786000 21071000 16721000 7774600 21311000 18400000 19124000 12603000 21529000 16639000 18709000 17508000 20261000 19590000 20212000 15426000 15327000 16649000 17772000 15377000 22543000 19393000 17824000 18706000 10428000 17615000 17488000 19990000 19251000 23150000 14858000 20755000 21736000 24909000 21858000 17968000 25604000 20308000 25561000 29349000 26949000 19053000 18708000 22250000 20230000 26604000 23989000 21792000 17347000 15338000 26581000 25072000 15087000 14399000 18989000 14991000 14033000 17230000 14939000 15182000 18798000 16685000 17753000 16942000 15719000 15844000 18806000 18651000 18789000 19808000 21654000 17735000 16201000 17522000 17540000 23600000 17904000 22087000 23885000 18953000 19904000 20506000 3-Hydroxyphenylacetic acid 2204000 730600 15179000 7570400 651410 1156400 1398400 528310 298240 33512000 2513400 3205700 1631700 622940 968510 754380 1478900 8056700 2225700 3062200 25962000 1111700 2930200 2833000 1270800 11164000 21135000 236340 3115800 1192800 3418200 1083700 10909000 1136800 2867500 8824000 1751400 3574000 980790 2090100 1186700 12513000 808880 721060 7017900 2453400 1419400 2474200 2205400 926960 899370 371180 2898500 121920 6775700 4129100 2404500 1200800 24152000 445850 11490000 47119000 1797600 4073100 1565200 2253400 8079500 29035000 2068700 861530 9120400 80217000 11340000 1768300 3953200 1540200 1225500 2862800 885760 1761600 5538400 730790 3036300 15298000 2089200 2694300 3693400 2347000 718800 3601800 890770 3973800 862480 28212000 1478000 194600 1624400 949820 806090 73776000 2548300 1146200 2-Hydroxyglutaric acid 274890 156430 269790 324270 294590 52129 1401800 142940 581440 564610 3014700 3803100 1456200 1285700 55137 308940 553280 591800 562660 4080000 4048500 1480500 1784400 609210 3036800 465410 192300 629160 483780 115250 513060 419860 210410 220250 415880 140770 439940 306220 209750 298790 310720 387610 1650900 342530 172670 1169700 3498400 159980 2018100 920970 1107100 152700 361990 252560 463500 130890 2526400 808170 1048700 168810 433810 992910 1096900 197480 827270 2025800 255070 247000 88156 857270 403650 534600 2936300 693020 524800 287480 353310 387380 321260 147360 292940 666330 773660 335390 253850 300250 833210 292440 1229800 1618400 1473700 238000 2714200 4628000 438920 1925500 594940 656390 384590 5530100 956980 109350 2-ethyl-2-hydroxybutyric acid 35094 8908200 217930 556390 3455000 178140 1146600 11484000 46979 62585 116370 37932 44256 232730 1042400 46353 14011000 380090 1530900 32045 134060 6588100 26093000 127020 232400 562920 208370 4110700 4538 3653400 208250 214310 111480 555630 2084200 951130 43168 3934100 144880 1946300 225370 106360 67128 752210 44111 113750 71604 23868000 4810900 140810 62056 81541 29243 15912 52631 174750 30284 64166 70255 337460 24184 403660 26473 20463 125620 98599 104200 39922 296960 49721 201550 151520 541610 4031800 74033 41379000 1633300 349070 8861400 3991100 251910 3596700 1134300 375500 104810 1041000 97768 273620 131460 167510 174060 4466800 28939 53951 1391600 184160 28544000 156330 79320 111540 107520 764130 Mevalonate 5-phosphate 34657 1451100 119200 222150 337750 20408 141420 45449 63724 57885 26243 33278 42611 818710 65789 45814 484250 274210 152230 111240 422880 164540 388000 54306 83089 291320 2005700 212660 142190 1891800 1700400 87821 61350 37236 195930 651760 188180 257870 90197 75561 100060 77724 193880 111760 159860 30062 58402 679470 135180 31142 132990 103440 22551 11447 107010 97402 23309 44877 62237 13480 37751 24275 123420 51058 141450 34121 106150 66369 125420 37609 2455100 320760 754000 610870 274570 263110 202510 346420 913380 793930 340050 589710 654460 252380 218370 535860 89322 146300 260510 214080 207950 252670 31162 58403 491620 49893 245460 103870 158900 249090 393080 313660 2-amino-4-oxovaleric acid 719870 2397200 1507000 1709800 2383100 657190 1265200 552340 914390 2208100 902260 2964200 2392700 1130500 1046700 970260 1409500 2067500 1603700 3979200 2416300 1859700 1142500 1675800 964170 1892200 1442600 1860700 870870 614650 3815500 2863000 930200 950910 1066100 1708500 3929800 4224200 1427600 4842000 3027500 3341900 2797200 5824600 1108600 4139000 2303200 2898200 1866800 2126400 10107000 796820 1211600 1002600 3646000 3132700 2155400 1698900 2948800 491230 470510 1335600 1798900 1782400 887180 3089300 702410 1966000 1848800 2107600 1501300 1015600 856590 1532400 3569200 1091600 1628300 2392600 1259600 396380 1208900 2679700 2025300 1114800 2396800 1030500 2069500 1807600 1173500 5143200 2371800 808530 494370 2455100 2191100 698260 890720 2202000 2091700 3395700 1143800 2625700 L-2-amino-6-oximelic acid 298650 7365100 7002500 1571800 11530000 879750 12729000 13014000 2034300 1442100 4320100 7339100 2929600 1421700 2636400 866620 25482000 4718000 21621000 9417500 2532800 35098000 11018000 3295800 631550 3871900 1623900 9937300 1203600 2846200 5643600 10691000 649550 5424600 5371600 8438400 2443800 15134000 1129300 11930000 9860500 3217300 8770600 5193500 1054400 8297700 1233600 4584600 4287600 5233500 19857000 6832100 3358400 1285000 5688200 14783000 5110400 909340 1387500 6242800 566580 3653700 4996800 1920900 3460400 6425800 3427200 2223000 8363000 3678000 4889300 1510500 5536600 8957100 1299400 11699000 4870700 3438900 8634300 391940 3706900 6752700 7968400 3343300 2700700 5864600 3691600 8332900 11741000 4080700 12665000 3712800 4414900 1635400 11893000 3853000 14187000 4508400 2945700 6580600 3700300 832620 2-Hydroxyphenylacetic acid 4677.6 1731500 178890 200610 1305800 23347 63237 95536 95104 23575 115510 32082 65290 86774 175050 24337 139440 119620 85267 33061 96118 104140 158850 22742 168580 277280 359340 10701000 28115 1635500 54677 9952500 46056 121060 186440 201970 2983300 113900 1975000 145480 8984500 51851 59593 2124100 14415 10078 95503 154470 87838 72031 2339100 1443.1 1796.5 5618.2 43071 928900 7423.5 86420 28855 773.41 7072.8 146910 11801 12860 87656 10709 113200 58556 22613000 26715 47418 382550 60461 666960 86310 254270 1223300 177760 604850 415580 278580 184780 311560 169490 67150 592790 617520 1004900 78597 267630 208510 101460 41320 271780 155590 9178.9 122040 49301 53686 290160 30466 934720 4-Hydroxy-3-methylbenzoic acid 4677.6 1731500 178890 200610 1305800 23347 63237 95536 95104 23575 115510 32082 65290 86774 175050 24337 139440 119620 85267 33061 96118 104140 158850 22742 168580 277280 359340 10701000 28115 1635500 54677 9952500 46056 121060 186440 201970 2983300 113900 1975000 145480 8984500 51851 59593 2124100 14415 10078 95503 154470 87838 72031 2339100 1443.1 1796.5 5618.2 43071 928900 7423.5 86420 28855 773.41 7072.8 146910 11801 12860 87656 10709 113200 58556 22613000 26715 47418 382550 60461 666960 86310 254270 1223300 177760 604850 415580 278580 184780 311560 169490 67150 592790 617520 1004900 78597 267630 208510 101460 41320 271780 155590 9178.9 122040 49301 53686 290160 30466 934720 3,3-Dimethylglutaric acid 10133 172420 95851 92523 253480 36687 63690 31453 24234 24013 62975 19475 26244 132760 89876 2917.3 328700 72087 196450 64895 170740 1068600 683300 91749 43394 162070 69196 128470 26724 158790 303980 61806 72652 41268 146390 275900 71031 71956 121400 64634 39066 27437 210640 153430 36306 15534 55582 779470 287960 111990 39674 6693.3 11587 27729 17931 149340 15141 42724 45690 19226 2723.3 357140 53896 40494 229250 16189 79095 65702 256250 25769 62775 49881 222370 455920 59973 3004400 242900 93059 189520 139480 87902 175470 530910 240090 160230 463020 47524 199650 137450 137350 62686 582610 46147 61939 179770 25931 2331300 47684 13928 210930 66637 107260 2,3-Dihydroxybenzoic acid 13567 3640400 23504 283840 688270 1525100 261150 20667 1848600 651310 88282 34743 256330 8788700 425920 351470 419270 532010 1105700 1081000 536820 8182000 3769300 462850 126990 1132100 1424900 191890 65601 464930 584840 174660 389060 53487 679400 799900 400590 7579.4 561260 38367 192420 291440 1389100 129970 274850 88025 130840 363590 454960 347070 287980 111310 22692 11567 2311300 69243 80412 1206200 96371 57359 80543 602910 158800 487940 422180 1338500 1472900 265620 113640 1137400 804960 161440 1600900 635260 1337400 501820 923400 2697000 2451800 506820 1290300 4251300 6591800 677540 2364500 756060 5823600 2919200 475070 3055400 1036800 2620500 402220 3821100 524170 1048600 591360 791900 3011500 2209700 724990 139640 L-Leucic acid 13774000 547500 1094800 1783800 634330 1765000 1000800 302420 1486900 14532000 8807200 17345000 19512000 11968000 184330 4077200 3999700 6619000 1709400 25111000 4048500 291410 26132000 7483600 8368600 4198600 6447700 8108200 39812000 250450 1463900 11664000 6239500 456540 523290 664320 74563000 328510 1064000 1086400 12813000 4703100 1016000 2955500 5742200 6881700 10814000 589050 303080 8453200 16965000 229190 3147300 6031800 1951100 544790 7494900 28420000 8909600 113110 7471200 36893000 7378900 40052000 16022000 15282000 1729000 22026000 496920 12377000 1125100 972150 403040 1566000 10097000 789610 1091300 693900 964650 756400 318890 639990 1962900 990800 16487000 1469100 2532000 1012200 2263600 2473300 6791100 371930 5175900 8483600 430760 4792900 586580 7732700 8781900 10562000 6180500 5138100 2-Phenylpropionic acid 6887400 13759000 27602000 20641000 71751000 10448000 16816000 16170000 671250 10276000 1057600 16429000 20230000 1661100 50808000 8025000 12065000 15057000 8449700 11945 5975800 13296000 10567000 5302100 484250 12418000 8819500 3636300 13832000 2048600 36265000 989500 8090800 11559000 12066000 751460 6523000 4252600 1479300 2251700 954040 2833400 238110 28162000 456150 1180200 2764500 2494300 149810 5210200 810750 582010 39409 1667600 404480 1265100 11260000 1550400 565660 411960 768070 842880 4804100 3874100 198890 690200 808080 9885200 573500 1095600 1237100 567940 13803000 750290 3522400 17189000 622710 3595800 22608000 2643100 1393200 32876000 23416000 1384000 7654000 23623000 51786 1626900 1325200 869510 12443000 7723300 5134.6 2231 11088000 199980 11123000 1196200 4121900 3275700 3482700 18711000 (R)-(-)-Mandelic acid 337330 116810 2515700 1224300 109680 173960 197350 92357 55930 5470300 357080 519930 233840 101350 150340 161760 248580 1364300 359010 438080 4203800 184600 436330 462750 221770 1704000 3711400 35112 497660 172170 490270 172740 1837400 205550 484870 1494300 312500 572540 138510 384800 187910 2080500 124660 103790 1070300 391790 227430 423900 302810 164550 152100 39363 459930 11337 1055800 644260 358880 199100 3896100 68832 1770900 7892000 314520 693350 282020 382070 1320100 5014000 345530 164500 1425000 13021000 1884900 250250 647100 225250 203820 464130 173960 325880 876080 120960 453870 2559200 390090 405020 570860 394040 127140 692200 138030 628230 155690 4395300 236190 7684.7 243970 172880 129640 11752000 433850 208450 2-Hydroxyhexanoic acid 12421000 577780 1061500 2083300 532430 1541000 997430 249460 1628200 13509000 7707100 15522000 18049000 12008000 145660 3651500 3934000 6754400 1491100 25393000 3537700 329010 25961000 7197900 7834200 3951400 5716000 6952200 37281000 237540 1443900 11579000 6124400 411200 459780 711510 70051000 324380 930170 1077700 11626000 4569900 982980 2938400 5027200 5616300 10426000 545140 231290 8096200 16970000 204820 2939300 5498200 1984700 557460 6630700 22517000 8552300 74313 7087900 34082000 6389300 39860000 15419000 13962000 1613300 20937000 447920 11110000 995940 893790 397260 1635100 9612000 708080 1148500 660080 1016600 635010 332640 712920 1803200 885940 15917000 1602100 2501400 1065200 2167100 2227100 6726500 390770 4881000 7764100 418360 4796100 632430 7389100 8301600 10383000 5503000 4649900 3-(4-Hydroxyphenyl)-1-propanol 9 130770 17120 8249.8 85464 9 2078.6 6351.3 10814 2833.4 10076 5827.6 4728.1 5849.5 13061 9 9489.7 8147.8 2332.9 3699.2 7369.9 9601.8 7982.1 9 8438.1 16225 30138 732020 9 117350 9 620530 9 6515.9 17781 8916.8 236370 13503 125900 8460.7 613320 9 6362.5 153550 9 3413.2 8924.4 4450.3 5633.3 2887.4 159060 9 9 9 9 67913 9 8463.9 9 9 9 6791.6 9 9 4724 9 11127 9 1478900 9 5515.1 28012 7038.1 38187 9 24412 89120 9741.8 44646 28333 17827 7185.6 20718 8583.3 5964.5 35913 35076 69383 7174.6 12429 15542 12467 4569 11285 16457 9 11699 9 9 19313 9 62581 Dimethylmalonic acid 33421 1107100 321880 289180 798190 437470 4611300 272590 1042500 2243700 58951 1662500 75013 6061800 199790 693160 1905100 1066700 4380300 100070 9364600 506540 3617000 830350 107380 482320 1683100 7516200 390010 4223800 3997400 597050 1883200 225920 1076700 414690 1809200 3633000 231860 5632100 838440 552950 1193100 1038400 55903 1468900 2506000 2674700 2160500 2322800 127630 41841 53703 469690 817840 1781800 1773100 2921700 499750 58709 42585 518550 2067200 2111700 1278200 142230 3561200 1328300 4629700 599920 3018800 305810 3074700 10886000 683750 144420 218720 1815800 4750400 2826600 1168700 5838400 3845800 1486700 359110 4340100 52523 2050500 352480 745620 289960 1127300 3596400 581560 686930 269890 1341600 460800 1752700 10474000 1588900 1899600 Octadecanedioic acid 62681 667580 2081900 462210 2220600 357210 639290 140370 501940 102430 20584 116450 23763 203360 4056500 98651 5348200 536250 4248300 171600 353560 2331800 1164900 146090 63136 607730 190180 1169100 60709 524080 913860 112250 190300 99017 514300 183260 815440 1719700 219740 168840 91135 160440 143890 721650 160480 57387 179550 7803500 77248 534620 142230 17754 40973 70724 190710 251480 107170 195620 43459 20586 31417 383220 151290 55534 112930 82948 277400 414960 851330 339460 681150 193480 1453900 4242200 205380 5796100 1063900 1257800 6378700 1593500 981420 1699200 1857400 3822300 333170 1860500 236860 1741100 458040 1867300 129160 477400 73061 33457 1290000 255760 8142100 177540 310430 1107400 90078 125670 Isocitric acid 310360 442100 703100 409870 882920 1774400 609360 2985800 325130 1000600 2219600 300560 530480 1396100 109840 1072300 881830 1752000 598450 425290 995100 2048400 573780 597180 775190 843930 305050 1135300 719250 501900 401930 4210500 241410 321160 288030 1622800 6293300 543550 1717400 466330 4649500 1290100 869940 1942400 864500 1401700 978820 371030 825000 920880 6781400 171590 4005300 1324000 1800300 1045500 457180 2350100 548050 297310 2264200 2476200 2087700 1008400 3124700 1421100 3356500 1416800 2473300 1563300 4665000 2326800 732110 2698600 228810 545990 790300 345430 738350 741120 665670 716020 2072000 1414200 752100 611450 1015400 440990 4423600 3761500 921630 1024000 504420 778940 985250 3038400 1689200 5326900 791850 1567900 1609100 1557300 Ferulic acid 977840 1005500 682040 247280 1195900 2281100 3057900 77596 2802300 2223100 223910 12825000 291290 11818000 409470 3513100 1954300 7502300 670540 9998600 909040 5122700 1088100 423490 444760 2815600 1193500 303110 545550 147460 5327900 22518 5103300 1051600 7465200 26114000 200710 1121300 14779000 129610 22985 2045700 3181900 3658700 4906400 698770 400320 352440 2117800 25916000 48741 60448 13597 8251.7 5398300 1889500 22261 36562000 19139000 20025 44956 3030300 8384000 4396500 1145800 3447200 2132900 681070 378600 12360000 26189000 2353400 416540 1086800 3904600 355100 9165800 8294500 2880700 3117200 5237600 1043000 17326000 12811000 12819000 17753000 4251000 8371400 3340800 2666600 2326800 23008000 6309600 2155000 1758500 2145700 5464800 1952200 7893600 7042900 860990 525620 CMPentylF 407960 423930 820590 1818600 171020 1237000 851270 8759.1 235360 1046900 1397200 767060 281250 1881500 465980 1020600 1649500 1351400 1025600 240720 3395800 703410 2597800 2142800 600240 11052000 1932000 2671600 552230 1307800 2513400 1324100 95346 243230 932730 3308300 2769500 3896200 1385600 2156900 1276200 1333000 1553000 590370 1022900 784750 336740 5031400 729380 2047100 2347900 8938.9 1593600 2935000 744440 3756400 30874 1868600 931860 2856.8 761750 981680 807080 787190 248250 550560 764040 2803300 3242200 931010 3242900 2969800 1806000 5591700 2716400 4163600 1318200 3689000 9372600 4490700 2661300 2443200 3038400 2209400 5630800 5186300 3910900 3057700 2519400 3905500 1387300 9000800 309610 165400 5362500 4052800 4677200 2012200 2150300 2080100 623920 1863500 3-Hydroxypyruvic acid 20687 34084 7787 12033 34480 51734 45750 15106 121150 779590 14251 10538 313660 294130 19424 136760 189680 102140 33209 243520 22749 29221 60207 119120 15704 38319 68383 132090 25662 59792 198440 37010 1650200 28732 259600 58060 64707 187670 32262 203670 39703 65207 85688 38446 16138 51392 846610 30628 24447 53668 9920.6 28732 21164 50918 218340 121640 37071 367420 822280 10413 12238 15932000 82819 175770 712800 42720 1228300 86260 186250 1599700 71491 637870 20714 60763 36560 17920 42529 158590 19496 35903 30427 12613 29529 66243 872280 25129 3839800 20714 151780 247920 25740 22350 275690 22125 30071 2504500 29251 160620 320450 63972 13508 115670 3,5-Dihydroxybenzoic acid 13567 3640400 23504 283840 688270 1525100 261150 20667 1848600 651310 88282 34743 256330 8788700 425920 351470 419270 532010 1105700 1081000 536820 8182000 3769300 462850 126990 1132100 1424900 191890 65601 464930 584840 174660 389060 53487 679400 799900 400590 7579.4 561260 38367 192420 291440 1389100 129970 274850 88025 130840 363590 454960 347070 287980 111310 22692 11567 2311300 69243 80412 1206200 96371 57359 80543 602910 158800 487940 422180 1338500 1472900 265620 113640 1137400 804960 161440 1600900 635260 1337400 501820 923400 2697000 2451800 506820 1290300 4251300 6591800 677540 2364500 756060 5823600 2919200 475070 3055400 1036800 2620500 402220 3821100 524170 1048600 591360 791900 3011500 2209700 724990 139640 Tropine 3887600 1661300 1056800 1879700 1268300 495500 1250900 294860 721860 3997600 3446700 15046000 27130000 1999900 211000 635370 7994100 5075600 6735300 25730000 5976800 1782300 44222000 2198400 3478200 2440700 1496800 3492400 12171000 155600 689580 11203000 2646200 911870 2752400 94288 85941000 449830 1586700 1772500 11227000 14078000 482610 3842600 4259800 2543200 2590400 589960 227870 3861400 12027000 321290 2804700 4794800 3638100 335930 4663500 15923000 12012000 172410 1362700 665090 7718500 2920000 47854000 1387300 629220 33846000 546260 8981800 354390 173070 647970 3131200 2184500 1831700 1452800 782630 1547200 1202900 1312300 1264100 5914700 676690 2796100 3482500 1421500 1204900 1888000 459630 8685500 1610500 2994200 20972000 2543200 6243400 5254900 1060400 3208200 5425600 1523500 738000 Tetradecyl phosphonic acid 38173 43844 32992 33224 46477 46447 39913 55633 47142 47582 35095 49009 39273 39267 32624 38025 33679 40621 41286 53495 36901 35266 61139 36754 25840 25491 19594 17748 21950 16650 13364 44484 25668 20353 30412 21722 18555 14272 15557 14217 15108 19340 20451 23359 22962 15366 36049 14039 10896 20445 29616 17020 16663 10619 16426 16556 12716 22269 14880 9560.9 13528 11471 22622 11417 17183 12560 24047 9059.9 6994.5 18774 12339 10778 28767 23131 40098 38301 43875 29752 50929 45091 50695 39656 46843 48934 46560 44235 37465 44209 39385 26288 20156 35222 31340 45322 29630 28155 33092 32814 32173 26268 35990 26488 M-toluene acetic acid 6887400 13759000 27602000 20641000 71751000 10448000 16816000 16170000 671250 10276000 1057600 16429000 20230000 1661100 50808000 8025000 12065000 15057000 8449700 11945 5975800 13296000 10567000 5302100 484250 12418000 8819500 3636300 13832000 2048600 36265000 989500 8090800 11559000 12066000 751460 6523000 4252600 1479300 2251700 954040 2833400 238110 28162000 456150 1180200 2764500 2494300 149810 5210200 810750 582010 39409 1667600 404480 1265100 11260000 1550400 565660 411960 768070 842880 4804100 3874100 198890 690200 808080 9885200 573500 1095600 1237100 567940 13803000 750290 3522400 17189000 622710 3595800 22608000 2643100 1393200 32876000 23416000 1384000 7654000 23623000 51786 1626900 1325200 869510 12443000 7723300 5134.6 2231 11088000 199980 11123000 1196200 4121900 3275700 3482700 18711000 Piperic acid 1897500 1626000 1892300 1469500 1270400 561610 1584700 1794900 1988900 1746500 1960700 1739700 1680400 1561200 1816200 1929000 1321800 750170 1382700 1680300 1484500 1694700 1365200 708080 1766300 1563200 1697300 979980 1873000 1292300 1645500 1555500 1724200 1783700 1777600 1306600 1277900 1378700 1479800 1377300 1958300 1703400 1524400 1673800 901820 1587400 1411400 1707700 1567300 2072200 1167100 1779200 1811000 1995000 1945100 1641800 2365300 1707200 2231200 2704600 2238300 1620900 1704800 1953800 1762700 2314900 2145100 1985700 1585600 1353800 2220600 2242100 1295300 1192500 1662000 1253000 1134300 1470000 1305700 1352000 1544600 1391300 1532000 1456600 1366900 1315300 1614400 1560300 1552700 1635800 1923100 1483800 1470800 1457200 1398000 1956800 1565600 1904600 1881400 1645200 1839600 1645300 (R)-3-Hydroxymyristic acid 212600 580880 700700 328300 669430 429590 978750 1333900 644280 283640 260850 503830 162350 196030 536730 84561 683330 254970 681800 2279200 2435700 431780 4554500 177690 614360 363820 577970 2279900 467590 4079700 309410 4254600 150620 184180 326560 346690 18835000 676880 1870500 1332700 4578000 1747800 534740 650700 267080 1219400 1690800 421940 2424800 1438200 2852300 64413 471300 1089900 724200 1552500 935430 995780 858350 102240 380190 504360 468490 350770 466820 919260 187570 1202600 7274500 418310 444910 187080 281060 440190 229580 1050200 587730 437120 717750 652640 355790 740030 386780 261070 437460 1145400 785300 847400 409960 252970 942720 271250 247900 561380 879810 517210 257990 198530 394740 1010700 575780 466070 Hydroferulic acid 1013500 73098 708110 106250 202670 1185900 250090 336470 3587000 6362100 43598 9781900 484650 6179600 129750 8755600 860200 8342000 217660 3382800 142680 212460 609420 1178100 2292700 716790 939940 517390 4650000 153470 1318600 193870 5356400 765430 729770 29706000 386870 153440 7319900 101270 216000 647070 466740 1788700 5137000 714900 8131600 65160 1158100 1237900 4160300 6924.5 6075.6 23450 130180 328090 30273 41978000 33414000 8759.9 72872 717000 2842000 4879600 1123500 20444000 602260 374200 278560 7088400 857020 157780 87050 865580 4623600 114250 280980 1334800 26556 351400 790980 106610 601080 567910 11630000 470570 182130 3456200 1075400 1314100 3081200 543520 10036000 310970 156030 2453100 484050 20377000 11940000 1825500 286270 89154 (S)-2-Hydroxy-3-phenylpropanoic acid 3763800 1215700 858140 1473200 1044600 323010 289930 236720 663410 3351000 3815300 12084000 26772000 438950 210830 245670 6053600 3410600 5869500 27362000 4789300 1506700 44925000 1662200 2888600 400020 297530 2981500 11598000 120320 9 9304300 1863600 842800 897050 17261 66200000 218260 1293300 1417900 9453900 11104000 332010 3516200 3484400 1968500 2899000 457650 207840 2691000 11616000 433530 2492200 4578500 3555000 274560 4220000 13124000 11343000 219160 1207500 420000 5666700 2372500 31857000 1206300 776670 27109000 123720 7932500 9 144070 134080 2757500 267240 1209500 1277500 142850 314450 315120 134690 482200 3605700 160080 713130 1057800 1084500 340390 1425200 302900 6291500 365680 2412100 15409000 2024300 4550400 3258000 400630 2541900 4118000 1458800 196950 6-Hydroxynicotinic Acid 413070 197450 794020 241760 508120 105250 692500 149780 41809 482490 18487 1241700 330370 11458 103890 211400 540530 444390 248240 527820 2128800 326020 439960 801520 73309 384060 297700 330350 289920 143640 691290 23199 17947 142270 90453 356070 1558600 1296400 206040 1243500 69209 85756 259450 710180 46196 131880 78951 298960 46434 474140 108560 29332 42196 85820 278770 430070 134680 272860 109740 255360 91815 312830 48949 201120 1351200 69753 182460 787620 335440 25300 594360 657960 421390 375470 38204 647520 200220 145630 468460 125740 294000 186500 601900 170640 10862 289840 7671.3 278670 273290 705100 68353 149870 3969.5 39704 106360 56673 113930 212740 3951.9 550770 19593 952840 4-Pyridoxic Acid 1113100 2062600 1230700 1469000 1393300 949090 3769500 1208600 605180 715440 1194600 1713800 4197100 3007700 1683600 692610 2935800 1650600 3333500 863930 1573800 1453700 5103500 595690 2542400 6959500 3388600 3855000 2379500 2554800 3401100 918310 1614100 1313100 119930000 996720 6233800 16167000 4710000 1348200 958990 1840400 6176800 7568600 345620 1035200 936530 6249600 8958100 2877200 620850 274480 466140 2759300 1830400 1713800 1503400 695820 3038900 119740 2052400 2315500 384960 3536000 3951200 678310 848150 1346600 3582900 596890 1322200 1206000 3211100 2573600 917960 3055900 3671700 1391000 4450600 4134600 1323500 3457600 1231900 2393700 4489700 4395100 1721400 1032800 1840600 1494000 5667500 1979900 1447000 1248400 4725000 1545300 5502900 515500 1384800 4513100 6589000 8301500 Pyridoxal 5'-Phosphate 83380 28449 44913 488350 86191 40179 13473 21013 16527 169740 56720 41654 12810 99357 79127 182840 140900 246250 21489 19321 22088 24115 3803.4 163490 35157 24109 79344 91478 59834 122790 95898 19187 41916 27558 22926 33709 91488 878680 39267 103340 3006.1 19640 14903 59371 16742 38842 12509 24809 48739 51045 13787 871.1 16044 6286.8 18553 40901 10782 84341 38972 1678.2 41526 8745.4 1500.3 20082 62959 114750 67487 44567 86100 55634 15874 57154 21752 18329 19209 118000 26827 62841 70889 47564 38148 28336 45259 38478 34571 16058 15649 40391 34958 32454 9316.8 12833 19686 6500.7 36666 20415 42193 15473 29433 27978 2185.4 98399 Quinoline-4-carboxylic acid 5709 16163000 2751500 46069 2498900 446210 2898500 2556.1 6092200 11486 1673600 12071 1091300 10601000 87357 52435 153280 6778200 13445000 1578900 30572000 536850 1441200 8880.8 178750 166790 23644000 21188000 702.7 8425700 3100400 217750 29933000 158540 7120000 402400 988830 234480 11864000 82044 241760 590530 434450 124600000 33864 44400 84178 126580 142810 179260 79131 14569 4561 40785 1220800 67376 30329 3247.4 258930 67696 12054 1099200 24215 12120 685740 83998 470190 1693500 229920 6928400 25831 48036 33810000 2029100 28756000 402350 2943500 3546400 6270900 9154600 464420 104030000 3475700 35182000 2208200 12915000 1699200 494060 11635000 391770 298870 749310 18229 246960 37812000 61184 2197600 319480 140990000 834230 16418 94057 5-fluoroindole-2-carboxylic acid 356180 92902 1073700 386040 121390 243060 160640 60975 395550 15660000 143360 506960 677860 136080000 313100 20628000 165450 3432700 108000 3660300 13893000 118100 114160 664920 346100 820810 2653100 1143800 1446100 564080 809760 126320 43442000 118530 176210 1057000 186360 256330 12167000 535220 114380 279780 209230 151840 84033 57365 347950 65344 1285500 179730 194760 42163 29992 89591 4739000 175150 254750 5667000 711800 36817 44406 347330 329150 436540 367290 4172400 37355000 491900 123230 664710 875790 27099000 340360 266900 17837000 104820 388540 13022000 94015 717020 3518100 3075800 116510 215160 16320000 332670 6808700 3459400 1769400 364210 437570 1376500 2449400 14368000 213280 36213000 222910 72907000 86214000 653720 4633200 1443900 2-pyrimidine acetic acid 547300 51257 1372400 1785800 253840 775860 414480 73739 1047300 565120 1103100 612150 1006300 3332500 251360 303570 1339600 1106900 1173900 1063900 451670 449540 337400 377150 2800400 846860 904220 79215 292460 1135700 5421200 250180 964640 185430 308060 379290 71120 108400 1124600 202330 330170 68819 408240 16222 42288 97625 447570 85654 513510 633950 827870 188570 253860 242090 723740 129800 767400 590290 1807100 132540 110470 237630 143380 214890 148190 1105400 2803400 334900 370470 1158200 1776700 644670 999710 475920 585030 53276 567040 1880800 686670 815200 1093700 298250 375830 811550 2351800 786300 14504000 760250 496180 15477000 470930 1417000 729760 421490 76062 1242400 334390 450080 1084700 619000 846190 339070 3-pyrimidin-2-yl-propionic acid 12172 10145 669910 205810 9166.9 12007 5572.8 3105.5 12203 18325 4351.9 45379 6035.5 26410 1960.2 5434.3 6083.7 196380 4765 56154 13022 11308 4756 136100 665620 269780 348670 2028.9 11638 9162.1 93323 18638 179070 3753.8 70577 458900 5849.3 7472.7 18211 14287 14784 72800 12119 4193.2 41633 77860 23275 7356.5 6075.2 65637 12227 1517.2 66474 9600.2 442700 3585.5 18348 15410 22055 2431.5 102860 297720 16378 14262 25784 14204 191390 99078 19602 25663 105700 726380 8459.2 2268.6 1695 11385 17897 205100 15150 5744.2 91788 4143 6806.8 152570 205580 8137.1 18265 6555.5 17658 90325 10783 160240 17603 7335.9 39423 7409.2 20538 4067.3 20931 262470 8741 8042.7 Pyrimidine-2-carboxylic acid 19108 908530 399660 535080 1101800 351090 858440 452080 530250 703230 35059 263920 19530 518530 211580 373450 1325600 998360 1460100 357320 1206900 1342100 1032100 529480 19024 1499200 699310 248410 635020 467730 1215400 234440 901680 586360 1016500 806000 79100 1959600 533260 957290 223710 695590 1144800 1477800 668800 987500 828600 382920 1175200 1256300 765720 699450 311090 381800 745530 1631100 667090 118340 735220 432940 158730 802800 5590.8 738130 1461400 900960 927190 766020 580700 131450 1567800 973570 2207700 643430 537830 977170 1217500 1329000 1413600 1372500 1547600 2052600 1657600 1687500 625860 1454800 348200 1569800 1364600 1591700 1507500 1147400 186900 677450 1325500 674640 1830400 444640 340660 1792000 359670 1360900 3-Indolepropionic Acid 462530 1448500 8600900 2431900 6041700 4941200 3813400 251240 2556400 366500 968050 1011300 1285000 9430000 1403700 3776200 8679800 4284200 3589900 10481 3116300 2018700 2635600 479730 108100 4928700 2253100 225780 1683300 2608400 5362400 2055800 1470900 476840 4190600 776580 950100 1215900 1747900 486200 2180500 3700900 4618200 2566200 389180 299420 8109100 1465800 2970.2 395620 323810 10812 4997.6 77319 54847 1893100 184200 1760700 1754000 4194.1 294890 2846600 205500 620210 153480 1538600 1012300 13864 5286500 1322900 2291900 1092000 6820400 3131100 9477800 590620 1248100 12201000 4621200 4680500 3194700 5568800 6173900 4807000 8980500 2431400 85769 7530000 1539700 1790200 32785 1498300 17070 10320 6233700 392070 2455400 2922600 4058800 2820600 13276000 4505000 Indole-3-lactic acid 22572000 17503000 18150000 23514000 25067000 20573000 19214000 18478000 16928000 18333000 13542000 15007000 24477000 27375000 12595000 15184000 17057000 20030000 23891000 30729000 28483000 20019000 34388000 13656000 10760000 13920000 13541000 9728900 10356000 14055000 9749000 15314000 10252000 4678500 18173000 22906000 10404000 4567200 32510000 4640800 11017000 7724100 5007500 13243000 11462000 6122400 15163000 4758300 5359700 9086000 17309000 7657000 6322200 2828800 11072000 5733500 3938600 11706000 10328000 2522700 2682600 17944000 11838000 7928200 32271000 10385000 26416000 9587400 9399000 15049000 11098000 13216000 18768000 22632000 19816000 21919000 37051000 19908000 22122000 34709000 38608000 28563000 23125000 27550000 30225000 46694000 53526000 34972000 30904000 52801000 13891000 51816000 17165000 52476000 20312000 19540000 27746000 41000000 18684000 39357000 14230000 11462000 Indole-3-carbinol 9246200 7986900 8766900 8697000 8129100 7688000 8742600 8759900 9286600 9153500 9542100 8756000 8571100 7058900 9605200 9447700 7450600 6882900 8518100 7930400 7631400 9660900 6937400 7871700 9303200 8236200 7266500 6464000 9360700 6932400 8139400 7651100 8321000 8289600 8557300 6307600 6287600 6878500 7471500 5309000 7680500 8027800 6299200 6079500 7864100 7085400 8311100 7154100 7416300 7527100 6804600 8828800 8016400 8035000 8275500 5867000 9017300 7523700 8602400 8865200 8388700 6683600 7341200 7388300 5791200 8877000 8039500 7468300 6100900 7484700 8542000 7847600 6880900 6034800 8242600 6633500 6370100 8211100 6850500 6656300 7118600 7591600 6923800 7821300 6688000 6171900 7015000 7231000 7928500 6980300 9490900 7239900 8222300 8909300 7595700 8429000 6870500 7740300 8734000 5839500 8970500 8196000 Indoleacetaldehyde 7526500 3904800 8644700 8229000 5679800 4074100 6261100 2749100 4699500 6222600 2847300 12824000 6112800 4153200 4881900 4825600 2985300 3931900 3610000 4537100 4050800 5101500 4197200 8166200 2876000 4556500 2520800 6438500 7578900 4241400 6156700 10947000 4091800 3728100 3596500 2149300 10518000 9255200 4911100 11049000 10572000 8115200 3176900 4951900 5091400 11031000 6849200 4244200 4355600 7504300 5488600 751270 6362400 6159400 6702300 9470900 6761500 9123100 13450000 3539300 8547800 6879400 4662700 4773600 6078100 11173000 2638800 7355400 6560300 8453900 7879700 5543200 3023700 3248300 5253200 3999800 3678200 2592200 3214500 2084200 3295200 2725700 2783200 3782000 10586000 1750900 3799100 3090400 5802700 4296700 3408300 1635500 4539300 10399000 4936500 3880100 2837700 9161100 4187700 3188300 3278000 4509300 5,6-Dimethylbenzimidazole 1250700 158200 876220 918590 461200 419020 744960 327600 569630 784020 436520 1666200 772940 503890 728500 751430 87269 197830 199410 565630 311740 636510 265020 1529100 383330 458280 195510 764280 1376700 486050 542410 1212900 509660 503520 191220 218660 1786700 728640 508140 1332400 1355200 1036600 334540 506440 671700 1196900 1006100 9 364820 912810 826680 81226 1117100 1112100 897520 1221600 1335100 1569100 1610100 601880 1659000 609610 653000 915740 474770 1715700 161410 1044500 646070 1095500 800220 710440 226890 63896 492470 339930 240220 249880 266480 171780 386480 125810 109230 201300 1168800 115380 637370 110580 508270 339960 454700 50957 523690 1648100 441760 1205700 191750 1374000 700290 179000 429690 541160 5-Nitrobenzimidazole 70877 69692 77753 67956 57859 51342 65467 62359 76531 73595 49957 50070 52788 62105 65454 87698 60442 44901 78433 39891 64565 74948 33561 48235 57792 74331 50520 49533 72013 57770 49386 73123 72699 56041 86681 57878 56087 41979 45144 51002 55920 80889 63462 51149 51289 64588 105100 38971 50025 55080 55304 58585 42627 76588 63430 60431 72001 59992 81078 45339 66802 39993 60031 65307 53578 83464 73920 71622 66946 67292 46821 57016 59847 56433 51822 49544 40449 44824 62184 44895 48969 61729 52378 49446 67675 46867 39529 53548 67531 63612 46983 43278 42051 50891 66795 56857 44634 63041 74502 30817 53893 72492 6-hydroxy-3-succinylpyridine 151620 9 162580 47681 9 9 9 9 13221 10165 669960 1701500 193720 129070 10696 2243.7 2237.8 13344 9 92107 41913 9 9 133580 1776400 9 36045 9 8997.7 9 9 9 65820 9 9 3216.6 9 9 11329 9 4208.9 9 9 9 13727 9 148690 100790 9 9 133140 9 55737 125260 145630 9 9 80213 9 4078.5 12455 9 16422 9 9 31543 9 9 9 254610 9 9 9 9 122070 9 9 137460 9 9 109810 9 8151.5 9 118970 9 693640 461280 9 2003600 9 9 11034 2208200 9 142520 9 554790 132950 14383 9 12414 1-pyrroline-4-hydroxy-2-carboxylate 34285 37054 49971 25645 27190 7960 183010 86991 28808 22588 46543 98665 239560 47650 39357 19450 141540 45511 74248 470690 59989 463350 101390 61171 91107 47317 7792.7 714140 22856 19915 36026 111480 36019 15911 36957 19437 171200 797300 24689 636190 148130 42326 25006 26918 24171 159780 45950 219810 89861 51930 31914 15759 403680 46012 313210 187950 93143 49497 15049 138430 45717 41186 98616 7325 68455 34532 17897 54216 63369 61730 29460 16732 39434 39435 17528 17285 13959 16485 36183 60911 43817 17553 14393 10408 57566 29575 136850 23979 5218.9 58368 110540 28638 175030 74234 67505 23454 70315 23030 21514 39504 41295 36300 Protoporphyrin IX 60979 9 12620 10917 41952 53504 35465 107120 9055.2 79107 9 37034 1280.3 1208.6 4587.9 4703.6 9 28246 36496 21672 9 7639.1 41928 22944 9 9 9 44541 3344.9 9 4018.6 21232 16969 10832 9 9 9 1523.2 9 1150.8 7075.1 1878.9 5875.4 843.18 29675 9 9 9 9 974.81 66067 9 12774 9 8374.3 9 9 1252.8 9 9 9 9 87451 9 9 9 3887.8 9 9 2327.4 9 9 9 9 5367.9 9 4022.3 9 9 9 9 9 9 2683.4 11380 1123.4 66694 7242.2 18844 3318 9 1237.1 9 9472.2 9 9 1822.6 5699.4 1524 9 1622.1 9 Ethionamide 12910000 11703000 12419000 10290000 9238000 3871600 11049000 13203000 13417000 11824000 13944000 12125000 12239000 10350000 12291000 14078000 9631400 5079300 9740900 11258000 10559000 12073000 9873700 4851900 12525000 11359000 11754000 7477300 13081000 9968400 11104000 10576000 12381000 12216000 11901000 9088900 9058800 9471800 10648000 9579000 13812000 11885000 10091000 10807000 6429100 10617000 10691000 11235000 10958000 13078000 9168300 12346000 12763000 14522000 12859000 10740000 15512000 11778000 15202000 18086000 15817000 10829000 11183000 12941000 11633000 16146000 15116000 12826000 10315000 9131300 15502000 14343000 9009700 8265600 11724000 9077700 8091100 10253000 9008700 9024900 11409000 9961200 10602000 9804900 9042600 9064600 10894000 11576000 11580000 11713000 13327000 11042000 10090000 10124000 11128000 14110000 10720000 13680000 14080000 10969000 12770000 11523000 Hydroxypiperazic acid 441510 247080 158000 107010 187990 38582 97700 131270 91409 187140 16228 113130 69791 8622.3 166870 99148 50848 17103 77449 119890 117150 84975 76155 110660 62448 143770 311510 177890 106660 153400 165750 65287 3732.3 68323 174550 32807 289730 166420 172410 261190 56791 222320 69507 136860 128680 255610 124650 127180 16377 217840 190580 16896 167680 304900 65171 488370 117960 5841.9 103020 154170 64561 134680 141560 46214 306850 35670 99916 336500 148900 1459.1 251750 144510 26183 171310 9420.8 56774 99287 64096 14765 4650.6 75029 14664 30383 106400 3887.9 23379 13841 28141 89051 347830 153730 78229 4342.6 9055.2 169030 137410 54235 172040 13922 141730 16166 19253 taurolithocholic acid-3-sulfate 132530 138590 67095 56511 95277 64376 56701 52351 146130 73031 18921 204190 60057 178440 70563 55899 311980 140790 195390 178030 244750 85757 139630 87263 31880 100130 55617 191250 134440 90707 266550 128930 208040 86873 194270 157670 106300 371900 149980 223590 109400 219860 479880 326900 151770 149250 492900 173240 318350 92193 93519 64711 53997 70291 136470 142640 98706 302110 80004 58985 117490 381840 151910 200510 95003 122270 169730 137910 179850 350190 192420 84409 206540 313740 137080 182740 54561 188140 166620 165010 190580 189680 95849 134680 541030 182120 107170 186770 96926 124960 85482 179600 149310 154710 152120 82395 222940 49345 88272 191620 178250 181970 Dehydrolithocholic acid 99494 56613000 5447500 5404200 20467000 354900 14835000 14938000 587930 113630 1817.4 639350 126980 68078 9658000 39823 21377000 1123100 5804800 87140 16167000 3593000 15319000 100180 53061 20413000 4217500 34559000 13515 6998600 21458000 19767000 184250 711350 41775000 117620 14041 13293000 78542 44735000 17336000 551600 14419000 20829000 1408900 1563000 1792100 8960800 18510000 9221600 1166000 186800 1006.6 3939.4 2277.3 10992000 3977.1 74471 3230.6 138390 1430.5 2755.3 3597.9 3391.3 1864900 3996.6 18689000 5043.1 21485000 45173 4373500 257980 25068000 29147000 104530 76159000 12776000 728720 28867000 10083000 5719800 17437000 24856000 2187500 344490 9159500 1314.2 6697700 14436000 350950 7481800 2656600 1399.6 384020 33204000 41734 5183200 131470 449010 73691000 88493 7521500 isolithocholic acid 461360 38856000 30994000 34799000 11834000 13437000 14104000 15889000 1777200 30126 29460 22608000 1292500 2370300 58405000 1123200 53088000 65728000 16691000 175240 135370000 13604000 40640000 3448600 276740 35267000 6754900 103380000 23188000 31835000 100460000 15648000 25076000 2302800 97079000 2727800 787470 108990000 4850700 152800000 20387000 16971000 69488000 115180000 42331000 48478000 73101000 66936000 34402000 118260000 4389600 563790 96719 27188 87769 61473000 207380 18337000 245540 101410 115690 223980 18049000 642200 9328800 50158 26941000 358140 162790000 550460 28411000 120820 33815000 137430000 10323000 118740000 68082000 22959000 85971000 55866000 37865000 45888000 110820000 33679000 22850000 124160000 144710 65866000 32554000 287860 35532000 30768000 140950 128750 84751000 61861 15734000 14457000 14702000 43369000 10095000 57759000 3-oxodeoxycholic acid 87463 7950200 6235500 5182000 588750 1026000 2638200 9504900 2051900 229100 15689 4250900 112920 2769600 1963100 210170 6691100 10822000 919550 142790 27132000 318890 13115000 580880 379080 16741000 5126500 10213000 2208900 9114900 16152000 52696000 1399400 141150 25599000 5956800 1478000 4655700 6202700 19443000 42795000 2592000 8310300 22626000 7674300 5648400 2658300 3938600 12367000 27143000 14829000 165830 1676900 263050 337060 14441000 4299.3 1526000 3275000 28902 1046700 677640 545910 5241800 11354000 546870 20569000 692920 16567000 1803200 9215800 509880 21857000 15123000 8960700 27692000 37943000 6746300 19844000 9289800 23807000 17363000 57985000 12131000 15408000 12480000 3758000 20976000 19809000 4252100 10377000 7024200 185180 202970 21552000 7738800 1134400 4329700 7537400 28488000 257140 4926200 Ursodeoxycholic acid 3177300 56651000 152430000 131250000 19839000 64860000 49414000 81216000 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2526600 3719100 2245600 3015800 2323300 3327200 3641800 2361700 1944900 1740900 2480000 1810500 16716000 1960500 3114400 3568500 2351700 2631000 1250600 2802500 741720 2130300 2481200 9136000 2898700 2340700 2714400 4349500 1800100 1589200 1230900 2429100 3259800 2255500 1833300 1468500 3692700 1724900 1465300 3481700 939130 2085200 2785700 3160500 2628700 1828500 2515600 3902700 2017400 1760600 1971400 2658400 2353900 2072600 2629000 1521900 1368300 2307200 1632800 1922700 2011800 2400000 3551500 1449200 1811200 1658200 1717900 3069800 1606600 3122400 1360100 1070400 2229800 2077600 2047900 576150 3488900 1963200 1342400 2105200 463390 2493000 2269700 538090 1220900 1742600 1313100 2025900 2347100 1601600 2129000 2372400 2959600 Ursocholic acid 239570 1149800 921020 3748600 390250 741240 1021400 9948100 13053000 66041000 98244000 4719800 9085300 29070000 1029100 192080 4135000 21518000 5675900 10238000 62039000 92503 11509000 1925300 555640 24164000 9542100 91777 37407000 3665300 18517000 39559000 30412000 3919100 14919000 451570000 358500000 5708800 462730000 10631000 38184000 46158000 10815000 9149700 130410000 22491000 8131400 5821100 8991400 279670000 37610000 85766 10223000 83056000 95480000 16670000 47108000 174370000 334670000 1117700 233010000 170340000 72647000 424270000 74562000 144870000 96285000 106700000 6396800 111600000 12690000 381920000 7834600 8730500 134270000 16762000 296030000 49398000 13381000 3952900 61426000 8681400 21637000 1946600 21963000 12918000 53694000 16108000 32375000 158480000 6260600 7920500 278210000 41168000 3385500 151620000 442440 20953000 13765000 24729000 1845000 3833700 Glycolithocholic acid 6672.1 5153 11467 2561.3 1584.4 349.1 1443.6 6549.6 752 232.65 348.97 72327 388.62 1514.3 17925 108.63 8349 893.86 1431.9 116.32 15773 998.11 17204 1811.6 361.59 2290.4 1926.5 43214 3329.2 1739.4 23399 17229 3263.2 235.11 55218 769.67 251.26 183210 1637.9 218100 19724 3197.8 6190.7 13110 3139.4 234490 29886 11095 3596.9 24798 774.3 259 895.05 1739.4 507.45 64594 776.64 418.81 241.06 1036.6 2514.8 1136.8 2035.2 251.85 905.72 325.89 4033.3 613.45 173890 1214.4 6666.4 1282.2 1215.2 47454 649.22 11222 1128.5 1047.7 2535.4 646.89 251.85 194.91 4959.5 744.77 1483.3 8464.5 1357.8 8645.4 379.57 944.57 23412 3204.6 252.71 367.45 21431 188.32 2167.1 9507.8 9204 5776.3 96.603 590.03 Glycochenodeoxycholic acid 15090000 287120 1045800 21951 24264 16947 14823 50876 36441 63109 2443.5 35666000 52087 118280 21770 3165.4 127130 103930 55610 19789 2287900 21107 778640 148750 23360 246260 169990 189470 111790 192650 2021400 436400 488070 6542.2 908070 623190 903320 1053200 157200 3588500 436920 226010 100960 267440 206400 1683700 14510000 124540 245150 5912900 1185600 9875.8 1371000 7104100 245660 385200 27392 200530 5603800 16531 3448100 519480 77963 1589600 162840 546950 130870 3724600 1092600 381440 113280 86461 33234 257230 38137 90351 30628 195350 40736 38267 122500 52092 78476 17557 767540 289170 1545100 772760 61264 219480 167640 212840 301580 24648 446370 610500 21302 241780 732200 135740 8987.6 190660 Glycoursodeoxycholic acid 13114000 240600 762700 14993 15404 12929 18447 43251 31478 58569 1640.2 28702000 44061 116420 13371 4524 104410 122310 44575 14891 1850200 14966 628090 131800 13191 212590 129030 151180 88122 158650 1682000 354020 388140 1972.8 745130 471250 720070 889810 124640 2891000 354010 185400 80622 206990 155050 1403000 12035000 103350 201680 5106100 944540 7984 1088500 6127400 214200 338640 18436 154320 4640000 15448 2756500 435690 56791 1322700 136520 449500 106400 3105800 889210 339890 92015 70618 32348 203110 29897 74714 26755 156190 34033 29640 94874 39480 58266 13506 608600 238910 1255200 630500 50979 189580 128480 181860 243780 18073 377030 508900 11690 189780 665820 115550 4784.9 150280 lithocholic acid-3-sulfate 2021000 8580200 1667200 3298600 6429900 15979000 7084700 1446200 5789700 14706000 2600400 32444000 3085800 88196000 2194400 1254600 6970600 32004000 19204000 5465300 123420000 4384500 4620800 55170000 830670 3168900 4741900 8488900 77560000 7862300 13537000 37047000 168210000 4993800 20750000 16233000 11625000 34424000 21465000 68903000 35844000 31228000 161890000 40521000 88005000 74596000 5142900 12753000 68317000 31257000 18577000 1306800 3637000 5386700 24324000 52251000 3581700 218830000 23614000 457190 31875000 24844000 43210000 33051000 7591100 24200000 16243000 8090500 47615000 30683000 26563000 18115000 10183000 7029200 78257000 11449000 20999000 20016000 5745100 18784000 10221000 6987200 14855000 25122000 31141000 8107400 11376000 32290000 3630700 8522000 10060000 88376000 28132000 15657000 17923000 10861000 9441900 32720000 11850000 3866700 5858200 39276000 Glycocholic acid 32490000 5555400 5961200 2633000 5246600 1919400 3023300 2837300 3326900 4267800 1967700 75185000 2240400 8643000 2400800 1813100 5734100 9311900 4311500 3297700 14129000 4677400 6948500 6618800 1324200 4002100 4418800 8234300 4579300 6964000 15959000 6273300 13514000 1640100 7357100 12163000 14464000 6741500 9835700 16484000 6185000 6271400 7102900 11528000 16420000 7647100 31170000 7116100 10093000 26727000 14383000 1406500 26282000 23173000 11663000 5215000 3872300 22908000 23512000 672050 29341000 11771000 6641700 16724000 8128900 11304000 4696200 29224000 8596100 16049000 4793500 12688000 9689600 7817500 7332600 9675200 12050000 5332300 7990800 8331800 5967200 6034600 10952000 5086800 11088000 9744300 12130000 13810000 5254000 7026700 3657600 7700000 8098800 9433400 7487400 12123000 5516200 4386900 7836100 7316400 4360800 5958200 Dodecanedioic Aicd 7067.6 64238 44606 13408 40343 25275 76849 19358 12434 19044 32623 14275 21892 8147.8 96986 36752 98865 6222.4 59824 6912 44832 122050 86236 12481 10288 74317 17602 22588 15046 48303 109770 7048.2 4374.2 3109.6 68288 34833 33107 28932 6267.6 7579.1 21312 9787.6 17075 43159 4180.4 16917 9351.5 380410 11258 13906 21401 2690.8 1815.5 83748 8458.9 20065 12062 18262 7994.2 13706 4945.4 38354 7964.8 3787.9 29478 13429 27837 41982 30886 4399.9 77193 23832 65188 75105 8255.5 751280 34214 12745 78952 33025 15985 48727 48692 64197 86216 44405 11940 86600 38065 19982 12804 20977 13551 12866 14898 16980 74075 9314.5 8894.4 42476 8474.1 35168 (±)15-HETE 94430 28117 87842 481840 193670 21186 227020 6045.2 38362 79260 282170 395400 35358 193240 421960 123300 8994.8 65309 9639.9 30227 11624 94554 27183 109840 42890 46247 58164 53542 38150 51254 57348 3824.1 21741 13544 11055 69195 148490 67558 22870 85263 2749 232930 8664.4 22125 65087 99230 72433 96773 51811 34169 6571.6 6869.6 63046 213960 169460 200490 330260 49286 15341 120090 102860 1480300 181110 85639 126360 32828 5894.3 21272 10890 65128 43751 7363 23163 10090 70717 59781 4166.2 6459.2 14358 10699 21577 7002.3 51982 2453.1 87391 10693 41303 12666 9704.6 7883.1 8261.4 9394.4 34160 20142 8661.2 6433 7324.3 20158 51514 16802 28409 49069 13-HOTrE 259530 39432 3982.2 46015 215280 5062.7 376640 18138 26365 21015 19103 64056 6599 102520 385810 118630 33884 98937 29567 11200 24556 78218 36752 11945 20437 61343 86256 43907 7648.9 29240 42572 9 131030 9 55368 1681800 92603 107730 41037 19115 9 22880 19917 73831 15675 2823.7 11287 552770 23423 272760 9 1894.1 3301.4 6789.6 43287 124960 11860 108600 15354 17430 18588 4065900 9699.1 6691.3 44894 124110 43448 5062.2 19451 210190 30371 33537 41526 60299 101970 36740 6463.6 193780 5546.5 20345 155280 52029 39591 155540 68460 24921 92433 38046 23244 120130 36165 31392 39554 21742 3361.3 42467 18984 12706 92774 72893 24394 58762 EPA 1985000 430360 1761100 2868700 3422900 1081300 1601900 551460 1977500 774030 3504500 4607100 483110 1646400 1469900 5916500 388920 1214300 392660 1811000 1007600 1346600 7164300 3697300 4629800 12697000 3292800 424620 758770 478890 2146900 804810 310340 454630 761530 2643200 365510 569510 2415600 1460400 577160 3542500 380170 516380 759830 2989600 2246500 160210 885590 198570 991230 299630 2883900 2527700 7958100 3787400 3746300 3358300 802010 532670 979200 1119600 6506600 1498400 968730 1565400 131610 3631300 683230 6332400 1631000 696850 1322800 532760 4949800 996380 502190 785950 2279900 724650 827560 404920 797780 150430 2835300 655370 992610 729120 1625600 1424100 515170 3152600 2345700 1249000 959050 498040 988210 2102300 2659000 1015700 1793500 6631900 DHA 6443600 2775300 4538600 13242000 5107600 3238900 826340 1017500 2376100 1955900 13281000 7729100 2281000 6264200 7267700 3670000 1845400 3744100 497660 6172700 17538000 4835800 23700000 25264000 11040000 14614000 9641400 1187100 1419100 1685000 4184600 2625100 1638400 5284500 1474600 3697300 2989200 1573200 2017300 2993100 1946800 11030000 1344000 2726700 2457900 9256900 7959700 442200 1782400 1089100 2996400 1578800 9366600 10189000 14270000 8566900 9573800 8636400 1810000 2915100 7586900 1666400 13021000 12712000 17225000 7977500 312130 7757300 3007100 17209000 9061400 1916900 658880 1293900 4158900 7533600 2472800 932180 1945600 2299100 781620 206380 2013100 999460 7352600 2169300 2554200 2202100 1695400 5821500 1836700 7487700 7513400 6971300 2130800 929210 1958800 5326300 7634400 4234100 26556000 9050400 AA 8533000 1723200 6514200 12844000 5151100 3804200 2216500 611480 4878400 4092400 13147000 12393000 3539100 5956500 5844000 3738200 1981900 6906700 1658800 7238100 1280800 3569300 4180800 15450000 10340000 8594500 8958100 910530 2788700 2224900 3024300 1429300 1751600 4885000 3221900 3629300 2116200 1535700 4712900 2656000 940750 7343300 1191500 2335600 3580500 9568400 10092000 281240 2783300 1211500 2854400 2337800 9522300 8506000 12822000 3470600 6835800 7255500 4056000 3360800 7224300 3843100 10004000 11515000 4026700 5375100 872100 6741600 1674600 6632200 5565700 1651100 2204400 979120 4374800 2998400 2272100 1099500 2395700 3740300 1679800 662540 1904800 1015500 7775100 2212700 4747200 1873000 1551900 1746300 1768900 3567400 9074500 8672800 2775400 714560 1824400 4781600 5847500 3670500 3273300 6288500 8,15-Dihete 3080600 3987200 2880200 6181900 4361400 1901500 3568600 4690600 5017200 2213800 3481400 5563600 2642600 3663100 5248200 1602500 6726500 3240000 5091100 2524600 3768000 3321700 4473500 4082200 5479200 3990900 5030300 5092700 3267600 7785500 2590700 7651800 2723300 3806100 4628300 3819500 6694100 4495100 4657200 5934900 5137500 5438800 5298900 3144300 2573600 4824700 5008900 2521300 1719400 6600400 4626600 1662000 2887200 4119000 4908500 5379800 4248000 4393300 4232000 1483600 6855200 3001900 4160100 2758500 3441800 4928500 2252100 6660700 4751700 3979300 4821800 2828000 3267200 1905300 5091800 2842900 4933000 2807900 2751300 3422900 2152500 2543500 2852500 2937200 2096100 3589000 1983500 1740200 3076200 2809100 5183400 1499600 2287100 4560700 3718600 2241700 3881500 1329300 3311600 5295900 2425800 5506300 Tetradecanedioic acid 58778 343530 237250 207750 460660 286450 226760 251700 193440 435410 132430 268270 139150 248770 122860 76532 710980 129190 85951 169420 288940 340210 242390 1140900 115090 353020 249560 185370 291620 319030 723890 186350 108450 89471 668770 369350 627920 211270 495170 209090 176110 341760 180950 387390 250500 268520 246800 537930 74051 352810 460010 70169 99416 473750 283500 443640 286230 608820 125220 114950 145320 650230 122080 51792 119970 234300 99971 795670 385820 119480 502490 295440 807810 360620 162100 918280 388600 462270 235820 372930 397280 126960 891290 745870 472020 114640 135090 591970 213830 175790 227920 208350 238380 82911 84695 183620 487200 98975 217720 420690 86542 139160 Hexadecanedioic acid 140710 596780 572520 400560 848180 283980 894240 262640 785690 583640 98886 366300 94952 582140 948730 251270 1411200 537440 689600 236180 508720 872440 466100 798270 119650 890000 382500 376690 226340 562030 1168600 234010 374680 127990 917000 926990 2236900 1461000 980250 436920 279580 523620 481960 652500 457810 689220 519840 2739800 198010 932480 715230 63613 133580 506580 590320 1081300 542290 796730 181700 65534 86174 1543000 315900 157280 358490 522670 1226100 1515100 1499900 468820 1150600 555240 1400700 1818600 383180 1638200 2117000 2820800 1522900 1079000 3151100 727580 4052400 2621000 926050 600600 486920 641630 824740 2081900 549370 1176000 398050 115130 622200 593980 2336800 245190 605530 1389800 204370 383110 (±)12-HETE 85945 15179 55674 255470 219200 28666 398600 11126 24861 71303 178600 357560 17959 299970 295440 234610 9257.4 341870 7269.4 53360 9744.4 128130 29764 110970 59432 46531 45679 38711 35170 36342 152820 572.17 19171 15389 18498 112880 97719 84773 11710 56537 2679.8 149620 7019.5 24400 99195 50338 91219 79202 49039 52043 5250.1 9851.3 69805 229700 104300 185140 371730 33607 27731 138240 112630 1245400 144350 73461 92846 18845 4230.7 19287 4439.1 90012 30710 4975.8 29399 8915.6 158970 33234 8615.1 12229 25858 17758 29421 9057.3 84308 6564.6 95242 10030 27470 11518 7639.8 7776.1 7541.7 8651.2 27136 18551 17711 9721.7 11540 19434 175490 21875 55964 76787 (±)4-HDHA 16321 26592 13406 56944 45443 20668 90978 60971 13454 13291 32094 51745 2223.1 36441 109580 14824 51826 45489 60825 8076.4 14185 45521 69673 43659 16705 28257 15046 38691 2998.9 33279 16615 7206.8 6256.4 4065.2 22504 16564 66342 19174 6319.5 14849 8472.3 43773 11311 42201 16935 11720 13461 157240 7099.3 17144 30238 6056.7 23051 61850 30765 57311 52921 11161 1260.5 18935 36775 61738 34455 22633 108620 34778 77120 8480.4 24349 72379 16832 2568.2 33432 49600 12181 54618 39188 8526 34237 34535 5411.7 52569 50220 1483.2 14285 33715 10390 12544 60251 22264 3278.7 14098 8669 6973.7 26851 4059.4 30956 11839 20134 9108.1 98828 9910.7 (±)5-HETE 117380 20474 101330 707060 232960 40513 235380 8945.5 45706 206120 402100 720820 38949 244530 344300 255500 122510 86022 8805.7 102260 20217 109060 167710 188150 106420 497070 176650 43585 141960 107600 66655 8332.5 24533 79057 14201 61015 177180 39974 35420 66264 12359 187700 5828.7 24398 94214 51653 63957 55896 68653 88420 20376 8911.5 93519 185220 94661 90276 307920 126860 29873 172210 156560 917750 158400 132050 107660 44503 7345.4 36582 7165.2 92551 84362 11994 31837 6384.8 99115 34020 31173 7005.8 9359.6 17901 55177 8605.8 7581.3 11928 163760 14442 98243 10771 12021 36068 25499 15618 34686 26011 7409.1 12934 5946.9 26304 123940 20715 56829 43003 (±)9-HETE 117380 20474 101330 707060 232960 40513 235380 8945.5 45706 206120 402100 720820 38949 244530 344300 255500 122510 86022 8805.7 102260 20217 109060 167710 188150 106420 497070 176650 43585 141960 107600 66655 8332.5 24533 79057 14201 61015 177180 39974 35420 66264 12359 187700 5828.7 24398 94214 51653 63957 55896 68653 88420 20376 8911.5 93519 185220 94661 90276 307920 126860 29873 172210 156560 917750 158400 132050 107660 44503 7345.4 36582 7165.2 92551 84362 11994 31837 6384.8 99115 34020 31173 7005.8 9359.6 17901 55177 8605.8 7581.3 11928 163760 14442 98243 10771 12021 36068 25499 15618 34686 26011 7409.1 12934 5946.9 26304 123940 20715 56829 43003 11,12-EET 21647 5849.5 18065 28828 62560 3880 122990 1289.6 9248.4 37276 65086 135350 9900.8 71336 125200 42808 841.7 24592 2920.8 11103 1079.2 44742 8895.4 26190 12563 11947 8663.5 18960 11940 11243 4629.1 1255.5 4209.4 1074.4 3899.2 16205 33631 34256 3693.9 26133 1054.8 63809 1254.8 8411 20059 15061 16984 47877 18707 14995 625.75 1123.3 28383 89194 26884 40586 169280 29708 5871.1 61859 32918 665190 49695 28583 21593 5474.3 2724 6944.5 721.73 20671 16160 3887.6 10350 1051.6 30954 3702.6 2180.9 957.9 1885.7 1044.9 13745 2933 2051.8 824.35 18493 2314.3 15951 2072.5 4070.6 4328.6 4181.7 1287.1 7270.7 4915.3 3138.6 2946.1 3765.6 7759.2 10477 4213.2 13003 12039 14(S)-HDHA 12811 5541 7523 40371 32274 2683.5 17320 2390.3 3629 15387 44217 29242 3113.4 32642 55585 23444 979.95 9132.8 966.31 3103.1 11728 23992 33168 28382 8691.8 17644 6074.4 8391.1 2176.4 8172 48561 957.84 849.98 2931.3 1188 18001 25908 10498 3357.9 18243 717.91 48473 2137.3 2654.1 5584.9 14722 13830 19047 8911.9 10874 2409.4 1204 20054 62409 28741 99943 81857 3143.6 1219.4 18650 32983 104980 24254 20007 101480 7458.3 963.17 3161 1217.4 30895 5841 714.47 474.53 490.18 12531 9865.5 454.11 240.87 362.6 9 2589.8 735.86 4846.7 958.37 4122.4 366.87 2293.1 1689.4 2941.2 2534.6 1912.2 7059.4 6496.8 4392.6 733.99 1203.8 2040.4 4094.7 23241 4592.8 83947 11282 15-OxoETE 120040 51355 59527 126030 118620 12346 72620 8391.2 32800 39006 50379 239670 10281 63848 159100 46349 6506.8 35991 5396.9 24675 4161.9 79984 53596 69268 41389 27087 33055 32714 8014.2 76632 29522 776.19 3622.1 32676 8099.5 35132 39779 37276 6705.6 59811 2707.2 82368 6399.4 7776 28855 30807 46289 19282 16229 17812 8434.6 15169 93586 147850 64925 31182 94326 13514 19738 160590 42190 139080 147920 108080 62839 24802 2195.5 18209 4691.7 33546 39047 6703.1 8080.9 3714.4 29488 63225 850.16 3630 11104 5763.9 9864 5533.2 28711 3433.9 43486 9507 13887 478.21 2713.2 11769 5859.5 7751 19626 8529.1 11307 13057 10240 6943.2 30651 13007 9677.7 22055 5-HETrE 32682 214590 41765 331370 133140 22054 146830 8110.7 42496 289830 118520 449950 10173 121530 349170 58641 16447 52509 8793.5 585380 32864 39423 20472 50619 18867 26451 151900 65833 506600 288400 33160 87925 117850 60955 39152 321380 4772400 351410 85807 2847300 95449 722770 198960 27595 391470 127580 106660 166280 35837 775680 84210 5364.8 26492 732240 210330 1587900 3485800 201180 132670 113740 695340 6166300 510070 134210 324550 43548 46016 320230 21133 104290 39055 138680 2156.5 1750.2 41651 32778 45644 16362 8527.2 9047 71090 5542.4 32218 7348.4 50213 5337.1 49419 10299 26236 53923 137780 15420 27455 50432 995.55 61609 2974.2 9886.6 28668 31362 22244 104230 13(R)-HODE 10787000 666600 364040 5421200 4295500 422620 3857000 374060 666700 524650 519330 2345800 351260 3704200 5652700 3824800 2243400 6165300 505110 1006100 2072600 8979500 989510 1642100 475490 1843400 3916300 11765000 753810 793690 3463500 80949 2506500 122920 1578000 11937000 2550400 23175000 3737300 1410100 76240 3111200 2248500 4822800 2559600 566310 836330 17627000 1202000 13004000 119210 59237 337590 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10148000 21851000 9055900 10474000 8314900 21596000 6822600 5016600 21773000 4846600 21920000 19593000 9396300 43870000 19645000 12117000 28600000 23324000 19218000 5753100 13536000 42655000 7208600 79559000 8761800 7017900 36888000 6606100 5585800 7709300 7309200 21251000 8186700 cis-EODA 106990 72735 50634 1192300 273270 155680 333480 444610 387680 136780 79886 198420 132580 292310 100140 169020 895200 20797000 2027200 24708000 3306300 484260 154710 315500 336280 919360 1192000 267690 261630 1373000 1181000 92519 351400 41572 483340 581210 885120 191820 760860 213060 93894 639650 1070200 647920 172300 49390 167330 53658 251740 1048000 49510 9781.5 64559 34835 2004400 384300 89952 1021200 9497100 77103 50027 1264900 447540 603100 11086000 55925000 253750 1329900 323810 762580 1499200 3879500 548790 95822 3386300 64311 2189700 2179400 214420 109920 6271800 480890 1046800 274600 1157500 177550 2360700 647330 806540 2107900 1747400 579630 135020 2192200 54528 93994 370470 104620 1760200 2290600 302820 3464100 12,13-DiHOME 965650 1963000 903760 8788300 2163700 1382400 2199800 405550 2779400 11319000 578320 2822300 914200 22844000 2858000 9841800 7589200 14863000 9167800 2474200 6963100 6459500 5116100 8902800 698790 11658000 12559000 6139100 1354000 2929700 50491000 831870 5117900 887600 10938000 16561000 4373200 2240900 10866000 600140 748020 2080900 9138300 3276200 4203400 498560 817760 8263200 4714500 16784000 1043800 103350 189960 413280 12516000 3676800 94588 20827000 4003000 427820 1997500 3383700 4178000 1822000 7069400 10851000 3668700 2625900 7468900 22023000 28073000 8109000 8022000 20364000 50558000 14306000 31336000 39724000 23559000 30746000 15341000 18077000 39954000 13684000 71196000 37057000 36266000 39622000 11136000 30245000 10325000 35345000 17134000 9271700 10615000 8349400 4071300 6389700 31107000 6992000 5120000 10610000 16-Hydroxyhexadecanoic acid 21602000 21406000 13069000 197800000 41144000 172370000 387900000 150180000 37244000 12028000 988200 2554800 3706800 6519200 103880000 41257000 95898000 81138000 310140000 11007000 14659000 105730000 145480000 24120000 3693200 33412000 2246700 80230000 1349900 39694000 19028000 27036000 18200000 3652700 81438000 1166900 70482000 20219000 5018100 28604000 16868000 22401000 20526000 111840000 46959000 5771500 2404900 63488000 3213200 7815800 195580000 56085000 11683000 3205600 19094000 10363000 3455800 10054000 1636100 8438000 464480 2377400 152570000 1496300 35962000 38041000 14793000 635410 44807000 73662000 1293900 1151500 193980000 114990000 6106900 104630000 60720000 15005000 159910000 210000000 9113900 87652000 126870000 10619000 78220000 105110000 9630200 42941000 251570000 6288800 1063300 49621000 17984000 3358800 179150000 4335200 105450000 20885000 9256600 1565900 3633900 2158000 DL-2-hydroxystearic acid 1378900 71626 440570 3498500 642690 3349000 19742000 10306000 980160 981330 41094 244780 153570 127920 1845500 1593500 314260 1681700 2941100 619990 48988 514510 3030800 772170 52193 141610 12086 1584700 11647 68341 121330 822220 765100 161240 316060 25403 102530 134720 45528 43792 219820 85474 83369 290980 1819500 39725 50891 133380 91099 52008 7342200 2229800 1113900 30437 223020 32134 128830 51647 12417 256760 10975 27955 9740900 5046.4 47823 171910 187480 12685 38504 778730 11587 12924 2076700 772970 106440 2249100 397610 113370 827380 393750 105590 522930 819150 134540 2944400 792870 522960 182410 5451300 102990 9555.2 548370 1118000 134120 973770 48564 2062700 1095200 35272 9612.8 26966 20542 2-hydroxyhexadecanoic acid 21602000 21406000 13069000 197800000 41144000 172370000 387900000 150180000 37244000 12028000 988200 2554800 3706800 6519200 103880000 41257000 95898000 81138000 310140000 11007000 14659000 105730000 145480000 24120000 3693200 33412000 2246700 80230000 1349900 39694000 19028000 27036000 18200000 3652700 81438000 1166900 70482000 20219000 5018100 28604000 16868000 22401000 20526000 111840000 46959000 5771500 2404900 63488000 3213200 7815800 195580000 56085000 11683000 3205600 19094000 10363000 3455800 10054000 1636100 8438000 464480 2377400 152570000 1496300 35962000 38041000 14793000 635410 44807000 73662000 1293900 1151500 193980000 114990000 6106900 104630000 60720000 15005000 159910000 210000000 9113900 87652000 126870000 10619000 78220000 105110000 9630200 42941000 251570000 6288800 1063300 49621000 17984000 3358800 179150000 4335200 105450000 20885000 9256600 1565900 3633900 2158000 FFA(15:1) 609750 1131200 1523500 774340 945930 1085200 980390 745950 412080 1357400 1196000 1880000 1422700 1297000 1251600 1188400 816750 1172400 896960 1257900 629200 1100700 1028300 1271500 1230300 1473700 1084700 672520 964500 1208200 1474300 1585900 1459300 1400700 1002000 1678400 777790 1138700 1355800 1010800 1158400 427000 1344200 11217000 1620500 1130300 788860 1103000 1094100 906810 948250 1512700 889360 1147900 1065600 1003300 664860 638850 1426600 2042400 1159700 1142100 1121100 998590 711140 793020 2405500 1256600 776500 854840 1492900 1199500 1112100 1100400 1133300 1278300 863710 1001600 1426400 1202700 1390300 1355800 817080 1378500 1421100 1001400 1342600 1185000 1153400 1317500 902270 1264700 1190700 1289600 8204000 1586400 1278800 1596800 1364800 1756000 1313800 1589100 Tridecanedioic acid 148960 601470 572040 608960 801610 476520 802670 448880 273840 210750 1175700 363030 660920 306970 366760 232660 1247500 229650 433200 264270 1314900 523280 879700 442860 408580 1074000 745550 626360 302490 367180 1728300 230440 225030 170480 926910 791000 2072300 605510 548890 241260 287350 443550 593030 1766700 219760 205110 258710 2951300 311910 774950 254060 101000 165980 2642600 417890 552850 263630 601230 247240 485370 145010 330780 78196 169900 227670 659350 310940 2149300 1096800 266110 669170 856340 1360100 1331300 327820 1201700 837200 574980 784450 582650 382240 717290 1227400 969450 2483200 573560 223350 2918000 1007600 507530 373950 567580 272610 119520 751360 899210 1426900 229220 170500 823170 155130 658060 12-Hydroxyoctadecanoic acid 700620 12289000 7699600 120530000 15301000 9762400 17562000 16918000 7082700 9387700 18684000 8396900 2756200 17834000 5829900 43053000 20011000 29876000 12299000 25744000 16672000 15503000 18531000 4982000 6043200 19420000 12669000 8635000 25926000 24507000 19375000 3646600 6833400 3404600 11771000 26648000 11066000 4125400 17181000 12063000 4271300 84843000 11215000 12339000 9898300 5886400 1445600 21584000 2729100 33466000 4328300 3353700 671950 2722000 15032000 11634000 24295000 34621000 15660000 5609300 20007000 11536000 9323600 13910000 25835000 20316000 18114000 18248000 12863000 23486000 27443000 28498000 6781300 14439000 48206000 15859000 24404000 8495900 11993000 11859000 21523000 14259000 19704000 20221000 15589000 14735000 24492000 25158000 7154200 17748000 18496000 8466000 5368100 85928000 3193800 13652000 8241100 7533100 25415000 16557000 18032000 26991000 13(S)-HOTrE(?) 259530 39432 3982.2 46015 215280 5062.7 376640 18138 26365 21015 19103 64056 6599 102520 385810 118630 33884 98937 29567 11200 24556 78218 36752 11945 20437 61343 86256 43907 7648.9 29240 42572 9 131030 9 55368 1681800 92603 107730 41037 19115 9 22880 19917 73831 15675 2823.7 11287 552770 23423 272760 9 1894.1 3301.4 6789.6 43287 124960 11860 108600 15354 17430 18588 4065900 9699.1 6691.3 44894 124110 43448 5062.2 19451 210190 30371 33537 41526 60299 101970 36740 6463.6 193780 5546.5 20345 155280 52029 39591 155540 68460 24921 92433 38046 23244 120130 36165 31392 39554 21742 3361.3 42467 18984 12706 92774 72893 24394 58762 12-OxoETE 120040 51355 59527 126030 118620 12346 72620 8391.2 32800 39006 50379 239670 10281 63848 159100 46349 6506.8 35991 5396.9 24675 4161.9 79984 53596 69268 41389 27087 33055 32714 8014.2 76632 29522 776.19 3622.1 32676 8099.5 35132 39779 37276 6705.6 59811 2707.2 82368 6399.4 7776 28855 30807 46289 19282 16229 17812 8434.6 15169 93586 147850 64925 31182 94326 13514 19738 160590 42190 139080 147920 108080 62839 24802 2195.5 18209 4691.7 33546 39047 6703.1 8080.9 3714.4 29488 63225 850.16 3630 11104 5763.9 9864 5533.2 28711 3433.9 43486 9507 13887 478.21 2713.2 11769 5859.5 7751 19626 8529.1 11307 13057 10240 6943.2 30651 13007 9677.7 22055 8(S)-HETrE 32682 214590 41765 331370 133140 22054 146830 8110.7 42496 289830 118520 449950 10173 121530 349170 58641 16447 52509 8793.5 585380 32864 39423 20472 50619 18867 26451 151900 65833 506600 288400 33160 87925 117850 60955 39152 321380 4772400 351410 85807 2847300 95449 722770 198960 27595 391470 127580 106660 166280 35837 775680 84210 5364.8 26492 732240 210330 1587900 3485800 201180 132670 113740 695340 6166300 510070 134210 324550 43548 46016 320230 21133 104290 39055 138680 2156.5 1750.2 41651 32778 45644 16362 8527.2 9047 71090 5542.4 32218 7348.4 50213 5337.1 49419 10299 26236 53923 137780 15420 27455 50432 995.55 61609 2974.2 9886.6 28668 31362 22244 104230 15(S)-HETrE 32682 214590 41765 331370 133140 22054 146830 8110.7 42496 289830 118520 449950 10173 121530 349170 58641 16447 52509 8793.5 585380 32864 39423 20472 50619 18867 26451 151900 65833 506600 288400 33160 87925 117850 60955 39152 321380 4772400 351410 85807 2847300 95449 722770 198960 27595 391470 127580 106660 166280 35837 775680 84210 5364.8 26492 732240 210330 1587900 3485800 201180 132670 113740 695340 6166300 510070 134210 324550 43548 46016 320230 21133 104290 39055 138680 2156.5 1750.2 41651 32778 45644 16362 8527.2 9047 71090 5542.4 32218 7348.4 50213 5337.1 49419 10299 26236 53923 137780 15420 27455 50432 995.55 61609 2974.2 9886.6 28668 31362 22244 104230 9(S),12(S),13(S)-TriHOME 2953900 495050 242850 2450200 1291400 216070 5154000 243680 5481600 274420 1045400 1235300 2051700 5885800 1131800 7348700 11976000 3159400 792740 1335500 15340000 2283100 1167900 1281800 342010 12198000 10015000 11155000 229370 8942700 6370400 771710 5332800 420210 3451900 38131000 7628500 17842000 9571900 261340 833710 1508000 12487000 2629200 1194400 554450 1015000 2193700 5556100 10422000 280760 122750 53583 717780 9000200 11581000 173170 14690000 4265100 1432200 576680 10792000 3529800 198120 9560900 19767000 662850 1274100 3946500 11196000 8867300 13841000 12031000 1087500 16573000 581500 11348000 20884000 4612800 691040 5784900 824780 2679000 1916700 7672300 1507500 6342900 6264700 1405300 7944800 12574000 13569000 13189000 1924300 531380 2206800 439870 831610 11612000 4555500 1380000 11977000 11-HEDE 55534 48802 44420 77382 134220 12363 175690 32636 12375 38996 52037 116920 11314 53089 78247 69936 15021 33426 12762 11632 6104.4 41626 9239.2 58606 11721 16773 21945 47094 61697 43396 8848.8 3323 43922 34005 11706 81808 181930 50529 18550 52277 5311.3 42780 63754 12192 28541 22043 7512.6 94271 11144 58971 22189 4449.7 14230 63557 23539 76640 168610 26840 12317 95288 38985 481180 41719 17575 67789 46060 21409 41765 9323.5 47628 68498 20607 21060 1676 43882 14973 7161 7949.5 2035.6 3529.7 9041.9 5932 6225.9 11766 26056 5059.1 28495 9903.1 3274 24885 11416 4955.7 2846.7 40052 3188.2 8948.5 7529.4 3936.9 12704 9321.1 15111 17692 15-HEDE 55534 48802 44420 77382 134220 12363 175690 32636 12375 38996 52037 116920 11314 53089 78247 69936 15021 33426 12762 11632 6104.4 41626 9239.2 58606 11721 16773 21945 47094 61697 43396 8848.8 3323 43922 34005 11706 81808 181930 50529 18550 52277 5311.3 42780 63754 12192 28541 22043 7512.6 94271 11144 58971 22189 4449.7 14230 63557 23539 76640 168610 26840 12317 95288 38985 481180 41719 17575 67789 46060 21409 41765 9323.5 47628 68498 20607 21060 1676 43882 14973 7161 7949.5 2035.6 3529.7 9041.9 5932 6225.9 11766 26056 5059.1 28495 9903.1 3274 24885 11416 4955.7 2846.7 40052 3188.2 8948.5 7529.4 3936.9 12704 9321.1 15111 17692 FAHFA(8:0/10:0) 2496 6082.9 91989 217170 85701 48811 42184 1544.8 492.49 21299 4593.5 11312 1409.1 80641 14166 66365 25737 16400 93067 4656.5 292840 13139 53015 136950 1776.6 26308 40541 58729 20548 51148 45932 64679 8745.6 28987 7883 63843 62646 10152 53733 10866 60372 12207 44325 27726 155850 60290 3378.8 132800 96392 43298 73214 1535.2 5660.8 166710 55714 46680 4219.8 82054 79448 346.33 21950 93390 27503 143350 150500 7142.8 43242 107820 196100 25096 94398 66361 17788 106410 38924 135700 78314 48194 143480 71808 27641 111320 75394 33114 161930 151680 151260 67068 35825 122030 18063 73342 4419.8 12862 106470 61955 85401 32747 87220 59018 47520 314230 2-hexyldecanoic acid 1174000 9208300 4087100 4985400 3943400 6528500 8054400 7839000 1675900 1769700 1407700 1912400 488130 1500000 18337000 2168500 12441000 5551300 26715000 116910 10793000 8270300 22198000 1497000 2268800 4473500 2578200 15828000 6538000 7853700 4630500 1937600 4208700 9182800 2148200 735720 9465700 4477600 1383900 6510000 1704500 18461000 1697600 5100300 2120400 1171500 1193300 28640000 517170 1347400 1108100 1663700 1691400 1146400 2559700 4446600 5624700 4748400 2086700 2104400 3018700 9366300 870160 662520 2420300 6875300 1954100 1907200 5427200 2788900 873770 1542500 14947000 14713000 382660 19316000 2104600 3687100 10593000 6980200 1776600 9020700 4497100 828360 1997500 17677000 380130 5977700 4830500 1641500 2350200 2207200 2654100 1616000 11584000 3449600 15722000 518890 3750200 4615400 2506100 7145300 Pinolenic acid 1956900 211060 110040 337080 370230 48407 375900 400660 570000 102280 83662 300970 67772 672750 479590 283610 1041300 888200 496140 671170 186450 497570 490770 99402 573390 1053400 700250 61805 25164 295950 323140 4313.1 1146200 14175 840820 3401300 240740 201000 512220 48420 9 207870 1859400 1851100 88210 44183 147210 331160 239180 985190 4597.4 18151 52125 44648 238650 352650 30210 881800 37039 83120 252030 1063200 83338 171830 162420 535260 1075800 50191 105060 1189500 302460 477130 263770 188800 1544100 247820 231130 879740 127790 453280 509710 497140 239300 659380 776730 860700 321920 283220 571890 1023900 680550 95438 116750 416120 217190 242810 258970 87199 494230 656930 89306 162140 9,10-dihydroxystearic acid 47115 631990 286070 1161600 469880 210150 790510 250550 121310 639440 62542 182200 57132 1171500 619350 306860 1545200 1025100 1653700 407070 961450 420490 812660 1242200 53080 1171000 1190400 2869800 192210 672540 5206700 124830 323140 47584 1082200 3074800 584480 472970 1330400 279820 165880 208790 421730 335200 338120 125020 58551 2178100 241380 1555800 145840 8471.6 124070 135040 495540 571150 28281 1261900 213870 46049 104690 558380 100070 269710 490210 477020 273290 235070 868990 507590 1805400 709090 814970 3899800 2623400 922070 2576100 2743700 2436200 2434500 1138100 1441400 2028600 2781600 3507000 3990300 1987700 3202700 1499900 1412900 890270 2568500 289760 737690 623840 964600 550190 498440 2076800 937180 800000 6325100 13-oxoODE 233470 281500 14482 109420 80183 3921.2 590750 79958 16826 8565.7 2954.5 111400 12962 57632 254850 56646 163810 117700 12650 28074 45635 252590 102640 15947 1939.7 151670 35140 1096500 31671 119970 37063 7810.4 41610 2902.4 120980 1358700 86108 2369200 67008 72144 6416.6 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14934000 3540300 487600 12443000 7148300 1355400 4955300 22417000 1700400 594870 10682000 643940 9268400 2229100 1095800 1164700 1112000 277510 42014000 7900200 397580 10668000 654230 1639300 1259000 681070 708600 FFA(27:0) 33688 1237400 149990 139130 1589900 3821.6 113700 265640 46949 49003 2038.5 116180 19207 27897 184400 35118 72374 80771 218580 158050 312720 229340 258710 2203.8 1790 59516 7102.2 35696 2282.9 18998 915120 6094.9 39381 1715.5 116420 79454 28809 14768 87675 27244 19418 32554 161920 179470 45692 14515 52196 403740 26763 277060 13225 45063 3876.7 8789.5 30564 8262.6 14273 92024 171620 16825 2683.5 117770 54321 9164.1 76030 27181 28104 6920.8 60989 21408 54879 102300 129000 524700 43231 536590 228700 2064.1 238240 152940 56864 196980 576770 90356 13811 197240 40578 199950 70661 10939 42945 61171 7089.8 374290 262730 21960 589750 70971 67227 160320 35531 21225 FFA(28:0) 383340 2661400 310410 1004000 6263100 45156 426670 1548800 311990 375860 60140 194650 160740 225190 883510 2278100 586100 239850 1298500 1052700 633460 690420 626590 53036 51047 399110 122540 356910 175490 102660 1325400 133270 412890 96056 313150 272670 118650 89387 427650 162930 69599 257490 1152100 940830 174760 83060 656700 918740 167140 754790 179140 213620 43173 39780 196180 168380 236440 381270 314850 130550 46551 637310 242900 66681 241890 971080 171450 133820 158240 258040 376490 334800 428830 1557000 244610 2925600 563840 111490 557650 431450 473110 277670 1688500 546710 171870 1109700 432330 1107300 322320 294740 329730 260060 74569 3716800 1428900 120640 1151300 112930 281110 318740 199210 608510 FFA(29:0) 64770 175600 45810 28791 524980 25665 45428 43783 31078 43930 23140 85496 20644 45923 89412 157040 89712 33657 59921 102860 79780 79516 81522 43618 4261.7 54165 15653 41456 49589 13887 144540 15258 11908 16126 20200 30015 16067 18737 44702 22456 20286 35610 195040 91986 33281 38238 58359 90033 36439 57227 38113 34898 11640 34709 41735 19140 38495 33628 75813 28176 37865 126350 12414 37674 47218 29455 55452 42349 40056 33536 55944 39922 86193 173010 46984 240710 42655 41080 71237 59846 42109 69632 185850 116880 57386 57240 38919 103180 42843 52891 75204 55555 18980 71690 106150 68681 95918 27906 60859 93096 38556 68046 FFA(30:0) 207970 1174200 45631 173510 6460000 46946 86858 874190 155310 162610 11649 50022 64220 90538 630550 4922700 205580 101510 313490 390370 115920 342320 383720 30554 7929.4 271170 41666 171090 131140 24043 141530 45625 465970 18527 51780 44671 27678 31993 308880 49436 47756 131180 775280 444670 99211 70600 177140 156660 157600 300820 61229 33289 8456.1 11078 79894 33245 255050 92180 88829 51183 39312 610820 48203 11571 148350 210030 197030 88985 65746 92052 162170 189510 204150 539550 82364 1155700 228730 171020 292370 238250 362220 110970 958480 262600 116000 227280 118660 497320 83002 207670 270620 260420 12386 110360 470760 72251 210850 47561 225130 115280 175400 812130 FFA(32:0) 83186 368980 40671 31913 238190 30426 7137.7 149210 39772 82966 3431 3779.8 70354 45237 216020 80901 23494 34313 91631 136750 45104 203300 100360 28705 5876.5 99827 3037.7 70676 28872 2698.7 45316 15001 204360 4741.8 25503 40459 2219.9 7432.6 154120 5257.6 3470.1 12210 109970 166810 24820 6209.8 28083 29814 56726 100180 5203.4 17947 15600 1189.6 29171 5363.9 18989 46207 26535 14762 5323.7 221390 13512 2421.1 50151 38700 37491 23779 8167.9 12923 86715 48565 56094 341250 87019 656900 105960 48261 102910 41670 122280 90295 199340 112590 14579 71861 56510 183270 29578 29159 66818 105020 2873.5 50401 134180 33700 62477 11657 99176 21039 64111 134550 FFA(34:0) 79336 101200 6250.9 3850.3 52425 3868.9 9792.9 90273 13745 50954 3287.9 11046 35237 14925 35787 37335 12446 11202 23798 34480 25672 47058 7512.7 25978 2712.3 113730 2987.4 3083.6 9218.2 4459.3 29693 2877.8 214650 7794.6 2776.1 3647.1 2435.7 3404.7 254940 1801.3 16220 3444 9779.3 41317 4277.4 1341.1 7907.8 15588 10132 12339 5222.4 2119.7 4695.9 1185.5 3442 1995.9 5668.7 12933 1501.7 19700 2738.8 22575 4493.9 7178.2 29453 14045 18520 4352.7 6643.5 3204.2 13974 6366.5 14952 55255 6717.4 75850 76516 4079.4 48295 19812 24094 15164 58427 10360 2307.3 27922 31813 7729.8 5303.5 1699.9 15335 12852 4199.1 21319 22098 11955 24455 9897.4 3503.9 5941.9 16726 8348.9 FFA(21:1) 111580 158640 131020 175200 199260 137180 147140 302950 8377.2 87834 29693 147190 187740 84470 104740 213910 18595 154820 96623 55845 131390 93908 174620 68121 53340 191770 68413 230150 147430 264640 149240 33469 33074 128650 134690 11296 113680 110470 80742 163520 59242 199840 175010 139430 61825 152200 237250 241040 75920 68195 36064 44499 88265 102650 90295 192220 137060 161130 138960 138000 214920 147110 8368.4 50309 287230 36869 112450 287030 78126 96647 224990 199650 100790 143940 195900 140980 114590 70814 157280 31755 92433 264730 365110 130600 69215 157100 158110 181840 13716 103740 178210 46814 55373 331850 45838 102680 116070 47721 281610 99972 245580 74649 FFA(26:1) 378280 8532500 125450 1322300 7900600 107000 660900 5097600 203080 257500 5015.3 725190 70226 180830 5392000 65877 4341700 526450 3116100 237830 444620 1301700 3013800 173530 46093 744490 89940 12131000 270620 304310 518030 158070 206420 197800 873530 159630 699640 323090 273220 827680 253960 317430 765130 1147500 281210 213120 193040 8630800 358830 366780 411000 420560 68529 262240 408780 485620 288490 384020 226560 412540 60522 92708 434350 313110 598250 527790 58632 150720 507330 441630 273330 248950 1111900 10635000 128840 4239600 365690 52037 4803100 1533600 169670 1049500 4289100 205550 155070 1531300 295620 834070 4964100 228690 235540 550470 117200 1080100 4260600 94866 6930800 178420 576430 118540 238130 170800 FFA(32:1) 106920 354340 35205 34479 299090 17919 34240 134240 14599 66671 23770 33999 20621 27459 160820 25845 91957 8221.9 92619 19982 29175 41073 92413 14655 15970 54720 9799 117030 51260 13870 29285 35100 5049.8 31228 33140 14366 27891 34293 23194 50710 17185 72251 394960 161400 22735 41282 138020 105330 39179 46051 53029 47064 13202 15387 44358 91152 50559 37947 28425 42813 9014.6 19479 84859 1517.1 54975 61755 35269 19908 17953 46326 91414 129750 135970 123470 21952 270590 64652 13296 113180 46510 25842 82094 158910 48401 11542 115700 43257 80166 37506 57429 74939 65326 2033.1 28199 89942 22353 89679 27414 139060 25211 58376 22120 FFA(21:2) 58802 169660 122410 94910 237080 104390 94710 192050 3084.8 35019 12294 73180 158140 89606 85070 168570 38172 137900 61834 124080 116500 136860 105140 56296 98655 174800 63549 251490 156170 120460 76154 89256 22488 32089 100170 10228 78516 81235 31720 113250 71379 145470 121790 83022 30403 100780 194430 136070 42240 44746 3935.4 60915 17269 119150 142820 136800 167880 65606 117110 94941 159020 62710 5407.1 79294 150310 87965 49069 174570 129440 102930 153520 72105 41021 160950 118190 84257 82566 114430 266670 46543 83678 216570 240740 122640 13592 97554 105210 123410 10125 101310 139940 81051 67738 171010 85671 97755 80999 20195 116550 61078 167850 66721 FFA(26:2) 1052900 2780000 206950 1258400 1892700 38259 92289 2898600 199900 157600 8141.3 1607800 428180 236220 939210 81833 221290 110400 880480 97801 167280 750880 424790 506160 13069 501290 151530 1486400 822260 1093600 721570 451780 233200 376700 459860 104370 1643900 454210 267610 864260 451290 262320 527700 816410 706590 611710 641170 613300 294920 558260 664630 854580 224370 649400 458480 618190 201570 364880 170670 286010 188840 164060 1055100 760470 248570 158810 131310 415450 1017900 252370 229680 200500 226570 816850 153450 340760 331230 175400 418690 704780 187640 162020 565710 173800 198010 292060 197440 245990 92910 227290 585190 268090 183020 288440 319070 101320 329390 259550 201430 195030 429250 198170 FFA(34:6) 22770 147120 7654.5 28240 154760 7920.4 28771 8899200 9970.4 75993 13748 9257.2 275690 8860.3 963800 26511 8173900 26293 675290 27325 126380 84727 12901000 43109 6836.3 26341 40376 18594000 21410 19064 63714 17884 10268 8297.6 16657 231610 24741 22882 167080 128290 16117 95893 19057 327840 9558.5 137960 12979 1038200 26786 7582.6 26155 12570 44221 22999 19263 22072 14043 22080 21864 5322.1 11206 13675 27068 43606 713320 49402 16862 32570 24542 14364 11212 56764 1270000 3508900 9937.9 330490 54614 44909 4132300 5849500 11501 13028000 48599000 13487 28995 25181000 137100 1939.3 4738000 8755.2 17037 119990 4928.6 72354 11581000 23165 127240 11805 36666 25189 15691 9261.4 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Molecular Weight (Da) cpdID Pubchem CID CAS ChEBI Metlin keggmap Glycine 75.03203 C00037 750 56-40-6 15428 20 ko00120,ko00230,ko00260,ko00310,ko00440,ko00480,ko00630,ko00730,ko00860,ko00970,ko01100,ko01200,ko01230,ko01240,ko02010,ko04080,ko04721,ko04974,ko04978,ko05230 L-Glutamic Acid 147.05316 C00025 33032 56-86-0 16015 5174 ko00220,ko00250,ko00330,ko00340,ko00430,ko00471,ko00480,ko00524,ko00630,ko00650,ko00860,ko00910,ko00970,ko01100,ko01200,ko01210,ko01230,ko01240,ko02010,ko04068,ko04072,ko04080,ko04216,ko04540,ko04713,ko04720,ko04721,ko04723,ko04724,ko04727,ko04730,ko04742,ko04964,ko04974,ko05014,ko05016,ko05017,ko05022,ko05030,ko05031,ko05033,ko05034,ko05230 L-Isoleucine 131.09463 C00407 6306 73-32-5 17191 5193 ko00280,ko00290,ko00970,ko01100,ko01210,ko01230,ko02010,ko04974,ko04978,ko05131,ko05230 L-Tryptophan 204.08988 C00078 6305 73-22-3 16828 5879 ko00260,ko00380,ko00400,ko00970,ko01100,ko01210,ko01230,ko01240,ko04726,ko04974,ko04978,ko05143,ko05230 3-Hydroxy-3-Methylpentane-1,5-Dioic Acid 162.05283 C03761 1662 503-49-1 16831 5344 -- L-Pyroglutamic Acid 129.04259 C01879 7405 98-79-3 - - ko00480,ko01100 ß-Alanine 89.04768 C00099 239 107-95-9 16958 5119 ko00240,ko00410,ko00640,ko00770,ko01100,ko01240,ko04080,ko04974 Ala-Ala 160.08479 C00993 5460362 1948-31-8 16576 6937 ko01100 Glyc-Pro 172.08479 - 3013625 704-15-4 70744 - -- N-Acetyl-L-Tyrosine 223.08446 C01657 68310 537-55-3 21563 - -- N-Isovaleroylglycine 159.08954 - 546304 16284-60-9 70984 5647 -- N-Propionylglycine 131.058 - 98681 21709-90-0 89836 5749 -- Phenylacetyl-L-Glutamine 264.11101 C04148 92258 28047-15-6 17884 - ko00360 Sarcosine 89.04768 C00213 1088 107-97-1 15611 51 ko00260,ko00330,ko01100 2-Aminoisobutyric Acid 103.06333 C03665 6119 62-57-7 27971 37 -- Homogentisic Acid 168.04226 C00544 780 451-13-8 44747 331 ko00130,ko00350,ko01100,ko01240 N-Acetylglycine 117.04259 - 10972 543-24-8 40410 5517 -- Trp-Glu 333.1325 - 3634442 36099-95-3 - - -- N-Acetylornithine 174.10099 C00437 439232 - 16543 - ko00220,ko01100,ko01210,ko01230 N-Acetyl-L-Glutamic Acid 189.06372 - 70914 1188-37-0 17533 - -- 3-Aminoisobutanoic Acid 103.06333 - 64956 144-90-1 27389 5472 -- Ala-Gln 217.10626 - 123935 39537-23-0 - - -- N-Acetyl-DL-serine 147.05315 - 352294 97-14-3 - - -- N-lactoyl-phenylalanine 237.10011 - 102199091 - - - -- Gly-Val 174.1004 - 2724807 1963-21-9 73922 - -- 4-Hydroxyhippurate 195.0531578 - 151012 2482-25-9 71018 - -- N-Acetyl-beta-alanine 131.0582432 C01073 76406 3025-95-4 16682 - ko00410 N-Methyl-D-Aspartic Acid 147.0531578 C12269 22880 6384-92-5 31882 6662 -- Gly-Phe 222.100449 - 92953 - - - -- Leu-Val 230.1630426 - 6993116 13588-95-9 - - -- N-Acetyl-L-alanine 131.0582 - 88064 97-69-8 40992 5733 -- His-Ala 226.1 - 101180 16874-75-2 - - -- Ala-Glu 218.21 - 128841 13187-90-1 61565 - -- Val-Gly 174.2 - 6993111 686-43-1 - - -- Val-Phe-Ala 335.18 - 90419345 - - - -- Asp-Gly 190.15 - 151148 3790-51-0 - - -- Val-Lys 245.32 - 168058 22677-62-9 - - -- Leu-Tyr 294.35 - 70410 968-21-8 - - -- Val-Met 248.34 - 292427 14486-09-0 - - -- Trp-Leu 317.38 - 6997510 13123-35-8 - - -- Arg-Val 273.33 - 6992654 2896-20-0 73823 - -- Ile-Tyr 294.35 - 7408195 38579-21-4 - - -- Ile-Gly 188.22 - 6992869 868-28-0 - - -- Val-Val 216.15 - 107475 3918-94-3 - - -- Ala-Ile 202.25 - 7408079 29727-65-9 73805 - -- Ile-Phe 278.35 - 7009596 22951-98-0 - - -- Ile-Val 230.3 - 449407 41017-96-3 - - -- Val-Thr 218.25 - 9815826 72636-02-3 - - -- Ile-Ala 202.25 - 7009577 24787-73-3 - - -- Phe-Ala-Ala 307.34 - 71347543 19240-46-1 - - -- Met-Val 248.12001 - 7010520 14486-13-6 - - -- Thr-Val 218.12721 - 7020902 99032-17-4 - - -- cyclo(glu-glu) 258.08573 - 7408481 16691-00-2 - - -- P-sulfanilic acid 173.19 - 8479 121-57-3 - - -- Asp-Leu 246.26 - 6992367 3062-14-4 - - -- ASP-Phe 280.105923 - 93078 13433-09-5 73830 5674 -- N-Acetyltyramine 179.094629 - 121051 1202-66-0 - - -- N-acetyl-DL-tryptophan 246.100443 - 2002 87-32-1 - - -- N-glutarylglycine 189.17 - 23592950 17686-38-3 - 5569 -- Tyr-Val 280.14286 - 7009560 17355-09-8 - - -- Serine alanine 176.08026 - 7009579 6403-17-4 - - -- Gln-Gln 274.12827 - 7010588 54419-93-1 - - -- Tyr-Trp 367.15376 - 7021832 60815-41-0 - - -- Asn-Val 231.25 - 7019993 145314-87-0 - - -- ?-Glu-Gln 275.26 C05283 150914 10148-81-9 73707 - -- Asn-Glu 261.23 - 7019991 20917-58-2 73824 - -- Trp-Ala 275.3 - 6993401 24046-71-7 - - -- Val-Gln 245.28 - 5253209 42854-54-6 - - -- Val-Asn 231.25 - 7020201 66170-00-1 - - -- Thr-Pro 216.23 - 9834371 46398-79-2 - - -- Asn-Ala 203.2 - 9942455 20917-57-1 - - -- Thr-Trp 305.33 - 71728368 186761-42-2 - - -- Asn-Asp 247.22 - - - - - -- Asn-Gly 189.17 - 9899050 67576-72-1 73422 - -- Asn-Lys 260.29 - 16122521 22677-58-3 - - -- Asn-Pro 229.25 - - - - - -- Hexanoyl Glycine 173.105 - 99463 24003-67-6 64390 5669 -- L-Saccharopine 276.132 C00449 160556 997-68-2 16927 383 ko00310,ko01100,ko01230 N-Phenylacetylglycine 193.074 C05598 68144 500-98-1 27480 4237 ko00360 N-(2-Methylbenzoyl)glycine 193.073898 - 91637 42013-20-7 68455 - -- 3-(pyrazol-1-yl) -L-alanine 155.06946 C01162 151491 2734-48-7 - - -- 4-Methylhippuric Acid 193.073894 - 97479 27115-50-0 68552 - -- N-Palmitoylglycine 313.261694 - 151008 2441-41-0 479285 - -- Allantoic acid 176.0545 C00499 203 99-16-1 30837 343 ko00230,ko01100 N-Arachidonoyl-L-Alanine 375.2773 - 40846579 401941-73-9 - - -- Acetylvaline 159.089544 - 66789 96-81-1 - - -- Val-Pro-Leu 327.2158064 - 146208 90614-49-6 - - -- N-Acetyl-L-tryptophan 246.10045 - 700653 1218-34-4 74640 - -- 3-(2-Naphthyl)-L-alanine 215.0946287 - 185915 58438-03-2 - - -- 3-Methylaspartate 147.0531578 C03618 852 6667-60-3 - - ko00630,ko01100,ko01200 DL-O-tyrosine 181.19 - 91482 2370-61-8 91038 - -- N-Myristoylglycine 285.42 - 72348 14246-55-0 87142 - -- Daidzein 254.057909 C10208 5281708 486-66-8 28197 - ko01100 4-Hydroxybenzoic Acid 138.032 C00156 135 99-96-7 30763 5486 ko00130,ko00790,ko01100,ko01240 3-(4-Hydroxyphenyl)-Propionic Acid 166.063 C01744 10394 501-97-3 32980 4148 -- Phthalic Acid 166.027 C01606 1017 88-99-3 29069 6489 ko01100,ko02010 2-Aminobenzenesulfonic acid 173.19 C06333 6926 88-21-1 - - -- 3-Amino-4-Hydroxybenzoic Acid 153.042594 C12115 65083 1571-72-8 - - ko01100 4-chloro-3-sulfonylaminobenzoic acid 234.970604 - 14568 1205-30-7 - - -- AG-183 268.23 - 5328807 122520-90-5 - - -- Terephthalic Acid 166.027 C06337 7489 100-21-0 15702 6676 ko01100 2,5-Dihydroxy Benzoic Acid 154.027 C00628 3469 490-79-9 17189 618 ko00350,ko01100 4-Hydroxyphenylacetic acid 152.047 C00642 127 156-38-7 18101 130 ko00350,ko00360,ko01100 Enterodiol 302.152 C18166 115089 80226-00-2 544560 - -- 4-Hydroxy-3-methoxybenzaldehyde 152.047 C00755 1183 121-33-5 18346 - ko01100 2-(Formylamino)Benzoic Acid 165.043 C05653 101399 3342-77-6 36575 - ko00380,ko01100 DL-3,4-Dihydroxyphenyl glycol 170.0579088 C05576 5307 28822-73-3 1387 5307 ko00350,ko01100 2-Methylbenzoic acid 136.0524295 C07215 6632 118-90-1 36632 - ko01100 2-(4-Hydroxyphenyl)ethanol 138.0680796 C06044 7044 501-94-0 1879 7044 ko00350,ko01100 2,5-Dihydroxybenzaldehyde 138.0316941 C05585 70949 1194-98-5 28508 - ko00350,ko01100 4-Hydroxybenzyl alcohol 124.0524 C17467 125 623-05-2 67410 - -- Propylparaben 180.0786 - 7175 94-13-3 32063 - -- Methylparaben 152.0473 - 7456 99-76-3 31835 - -- Indole-3-Ethanol 161.084064 C00955 10685 526-55-6 17890 6932 ko00380 2',4'-Dihydroxyacetophenone 152.0473441 C03663 6990 89-84-9 18414 - -- Phenylacetic Acid 136.0524295 C07086 999 103-82-2 30745 129 ko00360,ko01100 4-Acetoxyphenol 152.0473441 C13636 96009 3233-32-7 - - ko01100 Multifidol 210.08919 C10709 12892 125074-06-8 - - -- 2-Acetylresorcinol 168.04224 C21895 68073 480-66-0 75457 - -- 3-Sulfocatechol 189.99357 C06336 440983 35857-70-6 - - -- 2-(4-hydroxyphenyl) propionate 166.062995 - 102526 938-96-5 - - -- Salicyluric acid 195.0531578 C07588 10253 487-54-7 9008 617 -- Acetanilide 135.0684104 C07565 904 103-84-4 28884 6107 -- N-Acetyl-5-aminosalicylic acid 195.053159 - 65512 51-59-2 - - -- Gemfibrozil 250.1568946 C07020 3463 25812-30-0 5296 - ko05207 3-(2-Hydroxyphenyl)propanoic acid 166.062995 - 873 495-78-3 16104 - -- 4-hydroxyisophthalic acid 182.021525 C21168 12490 636-46-4 - - -- 3-Hydroxy-4-methoxybenzoic acid 168.04226 - 12575 645-08-9 63798 - -- 3-Methoxysalicylic Acid 168.04226 - 70140 877-22-5 68496 - -- 4,4'-Dihydroxybenzophenone 214.062995 C14220 69150 611-99-4 - - -- Dihydrodaidzein 256.25 - 176907 17238-05-0 75842 - -- 2,6-Di-tert-butyl-4-(hydroxymethyl)phenol 236.17818 - 6929 88-26-6 - - -- (S)-2-Amino-3-(7-chloro-1H-indol-3-yl)propionic acid 238.67 - 3081936 73945-46-7 - - -- 2-Methyl-5-nitroimidazole-1-ethanol 171.064392 C07203 4173 443-48-1 6909 - -- N,N'-dicyclohexylcarbodiimide 206.1783 - 10868 538-75-0 - - -- Bis(1-inositol) -3,1'-phosphate 1-phosphate 502.04879 C19799 53262311 - - - ko00562 Ursodeoxycholic Acid 392.293 C07880 10082 128-13-2 9907 5893 -- Lithocholic acid 376.298 C03990 9903 434-13-9 16325 209 ko04976 Hyodeoxycholic acid 392.293 - 9963687 83-49-8 - 5701 -- Glycoursodeoxycholic Acid 449.314 - 12310288 64480-66-6 89929 5676 -- Glycochenodeoxycholic Acid 449.314 C05466 22833540 640-79-9 - 5610 ko00120,ko04976,ko04979 Chenodeoxycholic Acid 392.293 C02528 10133 474-25-9 16755 207 ko00120,ko01100,ko04976 Allocholic acid 376.2977 - 94228 2276-93-9 81308 5491 -- alpha-Muricholic acid 408.2876 - 5283852 2393-58-0 - - -- 7-ketolithocholic acid 390.277 - 444262 4651-67-6 - - -- 12-ketolithocholic acid 390.277 - 3080612 5130-29-0 803536 5317 -- 23-Nordeoxycholic acid 378.277 - 193905 53608-86-9 - - -- Gamma-Mercholic Acid 408.2876 - 92805 547-75-1 - - -- Apocholic acid 390.277 - 101818 641-81-6 - - -- Cholic acid 408.2875744 C00695 221493 81-25-4 16359 206 ko00120,ko01100,ko04976 Noncholic acid 408.287575 - 160636 2464-18-8 - - -- Glycohyodeoxycholic acid 449.3141235 - 114611 13042-33-6 - - -- Isochodeoxycholic acid 392.29321 C17660 164673 566-24-5 88102 5350 -- Deoxycholic acid 392.293 C04483 222528 302-95-4 28834 265 ko04976 Isolithocholic acid 376.298 - 164853 1534-35-6 81253 5685 -- beta-Muricholic acid 408.2876 - 5283853 2393-59-1 - - -- Glycine deoxycholic acid 449.3141235 C05464 3035026 360-65-6 27471 5604 -- 3-Epideoxycholic acid 392.29266 - 160530 570-63-8 88098 5427 -- L-Ascorbate 176.0321 C00072 54670067 50-81-7 29073 3753 ko00053,ko00480,ko01100,ko01240,ko04066,ko04977 Orotic Acid 156.017 C00295 967 65-86-1 16742 318 ko00240,ko01100,ko01240 Pantothenol 205.131 C05944 4678 16485-10-2 895821 7032 ko00770 Riboflavin 376.138 C00255 493570 83-88-5 - - ko00740,ko01100,ko01240,ko02010,ko04977 Pantothenic acid 219.11067 C00864 988 79-83-4 - - ko00410,ko00770,ko01100,ko01240,ko04977 LPS(22:6/0:0) 569.275371 - - - - - -- LPE(14:0/0:0) 425.254241 - - - - - -- LPE(0:0/20:2) 505.316841 - - - - - -- LPE(20:2/0:0) 505.316841 - - - - - -- LPE(0:0/20:3) 503.301191 - - - - - -- LPE(20:3/0:0) 503.301191 - - - - - -- LPE(20:4/0:0) 501.285541 - 42607465 - - - -- LPE(0:0/18:3) 475.269891 - - - - - -- LPE(0:0/16:1) 451.269891 - - - - - -- Glycerophospho-N-Arachidonoyl Ethanolamine 501.285 - - 201738-25-2 - - -- Phosphatidylethanolamine lyso alkenyl 16:0 437.6 - 134748036 - - - -- Phosphatidylethanolamine lyso alkenyl 18:2 460.2834 - - - - - -- LPG(16:0/0:0) 484.280122 - 42607483 - - - -- LPG(18:0/0:0) 512.311422 - 42607484 - - - -- LPG(20:0/0:0) 540.342722 - 52927438 - - - -- LPG(16:1/0:0) 482.264472 - 52927436 - - - -- LPG(18:1/0:0) 510.295772 - 9547135 - - - -- LPG(18:2/0:0) 508.280122 - 52927437 - - - -- LPI(16:0/0:0) 572.296167 - 42607493 - - - -- LPI(18:0/0:0) 600.327467 - 71581135 327620-46-2 - - -- LPI(18:1/0:0) 598.311817 - 42607496 - - - -- LPS(18:0/0:0) 525.306671 - 42607474 119786-67-3 - - -- LPS(20:0/0:0) 553.337971 - 52926280 - - - -- LPS(22:0/0:0) 581.369271 - 52926293 - - - -- LPS(24:0/0:0) 609.400571 - - - - - -- LPS(22:1/0:0) 579.353621 - 52926291 - - - -- PC(16:0_16:0) 733.562156 C00157 452110 63-89-8 72999 5548 ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(16:0_26:0) 873.718656 C00157 24778749 - - - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(16:0_16:1) 731.546506 C00157 6443788 - 74000 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(14:0_18:1) 731.546506 C00157 24778618 - 73793 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(16:0_18:1) 759.577806 C00157 5497103 - 73001 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(18:0_18:1) 787.609106 C00157 24778815 - 86109 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(16:0_18:2) 757.562156 C00157 5287971 - 73002 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(18:1_18:1) 785.593456 C00157 10350317 68737-67-7 74669 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(18:0_18:2) 785.593456 C00157 6441487 - 84822 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(14:1_18:2) 727.515206 C00157 52922264 - 88906 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(18:1_18:2) 783.577806 C00157 53478723 - 89691 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(16:0_20:3) 783.577806 C00157 24778715 - 86119 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(18:2_18:2) 781.562156 C00157 5288075 998-06-1 42027 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PC(16:0_20:4) 781.562156 C00157 7983442 - 86127 - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 PE(16:0_14:0) 663.483906 C00350 446670 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(16:0_16:0) 691.515206 C00350 445468 923-61-5 73005 - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(16:0_18:0) 719.546506 C00350 5326793 - 73006 - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(16:1_14:0) 661.468256 C00350 52924219 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(16:1_16:0) 689.499556 C00350 52924223 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(14:0_18:1) 689.499556 C00350 53479551 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(16:0_18:1) 717.530856 C00350 5283496 - 73007 - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(18:1_18:0) 745.562156 C00350 9546755 - 84234 - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(18:2_14:0) 687.483906 C00350 52924943 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(16:1_16:1) 687.483906 C00350 9546809 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(18:1_16:1) 715.515206 C00350 53479622 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(18:2_16:0) 715.515206 C00350 52924895 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(17:1_18:1) 729.530856 C00350 52924273 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(18:1_18:1) 743.546506 C00350 53479624 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(18:3_16:0) 713.499556 C00350 9546752 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(18:1_18:2) 741.530856 C00350 9546753 - 74977 - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(18:2_18:2) 739.515206 C00350 9546812 20707-71-5 84846 - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(16:0_20:4) 739.515206 C00350 9546800 - 73009 - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PE(16:0_22:5) 765.530856 C00350 52924902 - - - ko00563,ko00564,ko01100,ko04136,ko04140,ko04723,ko05130,ko05167 PG(16:0_16:0) 722.509787 - 446440 - 73205 - -- PG(18:0_16:0) 750.541087 - 52927153 - 73207 - -- PG(16:0_18:1) 748.525437 - 5283509 - - - -- PG(18:2_16:0) 746.509787 - 52927142 - 89351 - -- PG(17:1_18:1) 760.525437 - - - - - -- PG(18:1_18:1) 774.541087 - 460605 - - - -- PG(18:2_18:1) 772.525437 - 52926615 - 89348 - -- PG(18:2_18:2) 770.509787 - 52927219 - 89361 - -- PG(18:2_18:3) 768.494137 - 52926616 - 89378 - -- PG(18:2_22:6) 818.509787 - 52926310 - 89365 - -- PI(16:0_18:1) 836.541482 - 53480051 - 88392 - -- PI(18:2_16:0) 834.525832 - 52928300 - 88640 - -- PI(17:1_18:1) 848.541482 - 52927680 - - - -- PI(18:0_18:2) 862.557132 - 52928409 - - - -- PI(18:1_18:1) 862.557132 - - - - - -- PI(18:1_22:3) 914.588432 - - - - - -- PS(16:0_18:1) 761.520686 C02737 5283499 - 34086 - ko00260,ko00564,ko01100,ko05140,ko05146,ko05322 PS(18:1_20:0) 817.583286 C02737 131819724 - - - ko00260,ko00564,ko01100,ko05140,ko05146,ko05322 LPA(0:0/16:0) 410.24334 C00681 56960317 - - - ko00561,ko00564,ko01100,ko04072,ko04080,ko04540,ko04810,ko04975,ko04977,ko05130,ko05200 LPA(0:0/18:0) 438.27464 C00681 76041074 - - - ko00561,ko00564,ko01100,ko04072,ko04080,ko04540,ko04810,ko04975,ko04977,ko05130,ko05200 LPA(0:0/18:1) 436.258993 C00681 5497152 - - - ko00561,ko00564,ko01100,ko04072,ko04080,ko04540,ko04810,ko04975,ko04977,ko05130,ko05200 LPA(0:0/18:2) 434.243343 C00681 20835023 - - - ko00561,ko00564,ko01100,ko04072,ko04080,ko04540,ko04810,ko04975,ko04977,ko05130,ko05200 PA(18:1_22:6) 746.488657 C00416 460605 - - - ko00561,ko00564,ko01100,ko04024,ko04070,ko04072,ko04666,ko04912,ko04975,ko05200,ko05212,ko05231 LPA(16:3) 404.196392 C00681 - - - - ko00561,ko00564,ko01100,ko04072,ko04080,ko04540,ko04810,ko04975,ko04977,ko05130,ko05200 LPA(18:4) 430.212042 C00681 52929758 - - - ko00561,ko00564,ko01100,ko04072,ko04080,ko04540,ko04810,ko04975,ko04977,ko05130,ko05200 LPA(22:5) 482.243343 C00681 - - - - ko00561,ko00564,ko01100,ko04072,ko04080,ko04540,ko04810,ko04975,ko04977,ko05130,ko05200 LPG(18:3) 506.264472 - 52927443 - - - -- LPG(19:0) 526.327072 - 52927454 - - - -- LPG(20:2) 536.311422 - 52927447 - - - -- LPI(15:0) 558.280517 - 52928625 - - - -- LPI(17:0) 586.311817 - 52928624 - - - -- LPI(19:0) 614.343117 - 52928622 - - - -- PA(16:0_20:4) 696.473007 C00416 9547168 - - - ko00561,ko00564,ko01100,ko04024,ko04070,ko04072,ko04666,ko04912,ko04975,ko05200,ko05212,ko05231 PA(16:1_18:2) 670.457357 C00416 52929492 - - - ko00561,ko00564,ko01100,ko04024,ko04070,ko04072,ko04666,ko04912,ko04975,ko05200,ko05212,ko05231 PE(O-16:1_16:0) 675.520291 - - - - - -- PE(O-16:1_16:1) 673.504641 - - - - - -- PE(O-16:1_18:1) 701.535941 - - - - - -- PE(O-18:1_18:1) 729.567241 - - - - - -- PE(O-20:1_18:1) 757.598541 - - - - - -- PE(O-22:1_18:1) 785.629841 - - - - - -- PE(O-16:2_16:1) 671.488991 - - - - - -- PE(O-18:1_18:2) 727.551591 - - - - - -- PE(O-18:2_18:1) 727.551591 - - - - - -- PE(O-24:2_18:1) 811.645491 - - - - - -- PE(O-24:1_18:2) 811.645491 - - - - - -- PE(O-16:1_20:4) 723.520291 - - - - - -- PE(O-20:5_16:0) 723.520291 - - - - - -- PE(O-18:1_20:4) 751.551591 - - - - - -- PE(O-18:2_20:4) 749.535941 - - - - - -- PE(O-16:1_22:6) 747.520291 - - - - - -- PMeOH(20:2_20:5) 760.504307 - - - - - -- PC(16:0_16:2) 729.5308554 C00157 - - - - ko00564,ko00590,ko00591,ko00592,ko01100,ko04723,ko05231 LNAPE(16:0/N-16:0) 691.515206 - - - - - -- LNAPE(16:1/N-16:0) 689.499556 - - - - - -- LNAPE(16:0/N-18:1) 717.530856 - - - - - -- LNAPE(16:0/N-18:2) 715.515206 - - - - - -- LNAPE(18:1/N-18:2) 741.530856 - - - - - -- 1-Methyladenine 149.07 C02216 78821 5142-22-3 18083 - -- 1-Methylxanthine 166.049 - 80220 6136-37-4 68444 - -- Xanthine 152.033 C00385 1188 69-89-6 17712 82 ko00230,ko00232,ko01100 Adenine 135.055 C00147 190 73-24-5 16708 85 ko00230,ko01100 Guanosine 3',5'-Cyclic Monophosphate 345.047 C00942 24316 7665-99-8 16356 6152 ko00230,ko01100,ko04022,ko04270,ko04540,ko04611,ko04713,ko04714,ko04730,ko04740,ko04744,ko04921,ko04923,ko04924,ko04925,ko04970,ko04976 Hypoxanthine 136.039 C00262 790 68-94-0 17368 83 ko00230,ko01100 Purine 120.044 C15587 1044 120-73-0 17258 6193 -- ?-Pseudouridine 244.07 C02067 15047 1445-07-4 17802 5734 ko00240,ko01100 Guanine 151.049 C00242 764 73-40-5 16235 315 ko00230,ko01100 Deoxyribose 5-phosphate 214.02423 - 45934311 - 16132 5956 -- 5-Methyl-2'-deoxycytidine 241.10626 C03592 440055 838-07-3 27964 - -- 5,6-Dihydrouridine 246.085188 - 94312 - 23774 5483 -- 2'-Deoxyuridine 228.075 C00526 13712 951-78-0 16450 5086 ko00240,ko01100,ko02010 Xanthopterin 179.044325 - 135403800 119-44-8 - - -- Coproporphyrin III 654.268966 - 114935 14643-66-4 27609 5553 -- 3-Deoxyguanosine 267.096755 - 135440068 3608-58-0 17172 3395 -- Cytidine 2',3'-cyclic monophosphoric acid 305.041286 C02354 91746159 633-90-9 - - ko00240,ko01100 2-Deoxyribose-5'-phosphate 214.0242393 C00673 - 102916-66-5 - - ko00030,ko01100 6ß-hydroxytestosterone 304.2038448 C14497 65543 62-99-7 34477 - -- 7-ketodeoxycholic acid 406.271912 - 188292 911-40-0 16390 5380 -- (R)-Equol 242.09484 - 6950272 221054-79-1 - - -- Orsellinate 168.04224 C01839 68072 480-64-8 - - -- CerP(d18:1/12:0) 561.415826 - 5283580 - 72718 - -- CerP(d18:1/20:4) 665.478426 - - - - - -- D-Xylono-1,4-lactone 148.11 - 439799 18423-66-0 - - -- Allysine 145.074 C01475 207 1962-83-0 17027 6118 -- N-arachidene glycine 361.261677 - 5283389 179113-91-8 - - -- Monobutyl phthalate 222.08921 - 8575 131-70-4 - - -- Galactitol 182.07904 C01697 11850 608-66-2 16813 5148 ko00052,ko01100 D-Arabinitol 152.06848 C01904 94154 488-82-4 18333 5551 ko00040,ko01100 D-Sorbitol 182.07904 C00794 5780 50-70-4 - - ko00051,ko00052,ko01100,ko02010,ko05415 D-Glucose 180.06339 C00031 5793 50-99-7 4167 133 ko00010,ko00030,ko00052,ko00500,ko00520,ko00524,ko01100,ko02010,ko04066,ko04068,ko04152,ko04742,ko04910,ko04911,ko04917,ko04922,ko04930,ko04931,ko04932,ko04933,ko04973,ko04976,ko04978,ko05230,ko05415 D-Mannose 180.06339 C00159 18950 3458-28-4 4208 - ko00051,ko00052,ko00520,ko01100,ko02010,ko04142,ko04625 Methyl beta-D-galactopyranoside 194.07904 C03619 94214 1824-94-8 - - ko02010 D-Mannitol 182.07904 C00392 6251 69-65-8 16899 142 ko00051,ko01100,ko02010 1,6-anhydro-ß-D-glucose 162.05283 - 724705 498-07-7 30997 5613 -- D-Erythrose 120.04226 C01796 94176 583-50-6 23956 289 -- Xylitol 152.06848 C00379 6912 488-81-3 1305691 - ko00040,ko01100,ko02010 Dl-Threitol 122.05791 - 169019 7493-90-5 - - -- meso-Erythritol 122.057909 C00503 222285 149-32-6 - - ko02010 Sedoheptulose 210.073 - 5459879 - 130460 3344 -- D-Ribono-1,4-lactone 148.03718 - 111064 - - - -- L-lyxose 150.13 - 644176 1949-78-6 - - -- L-Iditol 182.07904 - 5460044 488-45-9 18202 - -- (2R)-Glycerol-O-ß-D-galactopyranoside 254.23 - 16048618 16232-91-0 - - -- N-Acetylglucosamine 1-Phosphate 301.0562676 C04256 440272 6866-69-9 7125 6194 -- D-Glucarate 210.0375673 C00818 33037 87-73-0 16002 5633 ko00053,ko01100 L-Erythrulose 120.0422587 C02045 5460032 533-50-6 27913 - -- D-Mannose 6-phosphate 260.029722 C00275 65127 3672-15-9 - - ko00051,ko00520,ko01100,ko01240,ko04142 Mucic Acid 210.0375673 C00879 3037582 526-99-8 30852 5612 ko00053,ko01100 Sorbitol 6-phosphate 262.0454 C01096 152306 20479-58-7 743019 - ko00051,ko01100 D-Glucose 1,6-bisphosphate 339.99605 C01231 5459969 10139-18-1 18148 - ko00500,ko01100 Isomaltotriose 504.4 - 439668 3371-50-4 - - -- dextrin 504.4 - 62698 9004-53-9 - - -- D-(+)-talose 180.16 - 99459 2595-98-4 - - -- D-Allose 180.16 - 439507 2595-97-3 - - -- L-Gulose 180.16 - 80127 6027-89-0 - - -- Allantoin 158.04399 C01551 204 97-59-6 15676 89 -- Pyrroloquinoline Quinone 330.01242 C00113 1024 72909-34-3 18315 - -- Succinic Acid 118.02661 C00042 1110 110-15-6 - - ko00020,ko00190,ko00250,ko00310,ko00350,ko00360,ko00620,ko00630,ko00640,ko00650,ko00760,ko00920,ko01100,ko01200,ko04024,ko04727,ko04922,ko05230 a-Ketoglutaric Acid(a-KG) 146.02153 C00026 51 328-50-7 30915 5218 ko00020,ko00040,ko00053,ko00220,ko00250,ko00310,ko00340,ko00430,ko00471,ko00630,ko00650,ko01100,ko01200,ko01210,ko01230,ko01240,ko04066,ko04727,ko04922,ko04964,ko04976,ko05230 Cis-Aconitic Acid 174.01644 C00417 643757 585-84-2 32805 5130 ko00020,ko00630,ko01100,ko01210 Pyruvic Acid 88.01605 C00022 1060 127-17-3 - - ko00010,ko00020,ko00030,ko00040,ko00053,ko00250,ko00260,ko00270,ko00290,ko00330,ko00350,ko00360,ko00430,ko00440,ko00620,ko00630,ko00650,ko00730,ko00760,ko00770,ko00900,ko01100,ko01200,ko01210,ko01230,ko01240,ko04066,ko04152,ko04911,ko04922,ko04930,ko04931,ko05230,ko05415 2-Aminoethanesulfonic Acid 125.01466 C00245 1123 107-35-7 15891 31 ko00120,ko00430,ko00920,ko01100,ko02010,ko04080 Methylsuccinic acid 132.04226 C08645 10349 498-21-5 91315 6344 -- 3-Hydroxybutyric acid 104.04735 C01089 441 300-85-6 20067 125 ko00072,ko00650,ko01100,ko04024 4-Oxopentanoate 116.04735 - 11579 123-76-2 45630 2195 -- Adipic Acid 146.05791 C06104 196 124-04-9 30832 115 ko01100 Azelaic Acid 188.10486 C08261 2266 123-99-9 48131 5750 -- Creatine 131.07 C00300 586 57-00-1 16919 7 ko00260,ko00330,ko01100 Dl-2-Aminooctanoic Acid 159.12593 - 69522 644-90-6 75145 5923 -- Glutaric Acid 132.04226 C00489 743 110-94-1 17859 3254 ko00071,ko00310,ko01100 L-Lactic Acid 90.0317 C00186 107689 79-33-4 422 5205 ko00010,ko00051,ko00620,ko00640,ko01100,ko04024,ko04066,ko04922,ko05230 Pyrrole-2-Carboxylic Acid 111.03203 C05942 12473 634-97-9 36751 3787 ko00330 Subericacid 174.08921 C08278 10457 505-48-6 9300 4243 -- 3-(3-Hydroxyphenyl)propanoic acid 166.063 C11457 91 621-54-5 1427 5364 ko00360,ko01100 Ethylmalonic acid 132.04226 - 11756 601-75-2 741548 4180 -- Mevalonate 148.07356 C00418 449 150-97-0 25351 127 ko00900,ko01100,ko04216 5-Hydroxyhexanoic Acid 132.07865 - 170748 185956-02-9 131434 5510 -- 2-Oxoadipic acid 160.03718 C00322 71 3184-35-8 15753 5234 ko00310,ko00380,ko01100,ko01210,ko01230,ko01240 Dl-3,4-Dihydroxymandelic Acid 184.037 C05580 85782 775-01-9 27637 696 ko00350,ko01100 Valeric Acid 102.06808 C00803 7991 109-52-4 17418 110 -- Oxaloacetic acid 132.07 C00036 970 328-42-7 30744 123 ko00010,ko00020,ko00250,ko00620,ko00630,ko01100,ko01200,ko01210,ko01230,ko01240,ko04922,ko04964,ko05230 2,4-Hexadienoic acid 112.05243 - 643460 110-44-1 38358 - -- Methanesulfonic acid 95.98812 C11145 6395 75-75-2 - - ko00920,ko01100 4-Hydroxycyclohexylcarboxylic acid 144.07865 - 151138 3685-26-5 16817 - -- 3-Hydroxypropionic acid 168.04226 - 86957 17119-15-2 86553 732 -- Ureidosuccinic acid 352.08665 C00438 93072 923-37-5 15859 5791 ko00240,ko00250,ko01100,ko01240 Iminodiacetic acid 133.03751 C19911 8897 142-73-4 24786 - -- (R)-2-Hydroxy-3-phenylpropionic acid 166.063 - 643327 7326-19-4 - - -- 3-Methacrylic acid 100.05243 - 10931 541-47-9 - - -- 2-Hydroxy-3-Methylbutanoic Acid 118.063 - 99823 4026-18-0 - - -- Isobutyric acid 88.05243 - 6590 79-31-2 - - -- 1-Hydroxy-2-Naphthoate 188.0473 C03203 6844 86-48-6 - - ko01100 Uric acid 168.028 C00366 1175 69-93-2 17775 88 ko00230,ko01100,ko04976 Ritalinic acid 219.1259288 - 86863 19395-41-6 83481 - -- SDMA 202.25 - 169148 30344-00-4 25682 6891 -- Tricarballylic acid 176.03209 - 14925 99-14-9 45969 - -- Isethionic acid 125.99868 C05123 7866 1562-00-1 1157 6987 ko00430,ko01100 2,6-Dimethoxybenzoic acid 182.05791 - 15109 1466-76-8 545935 - -- (R)-3-Hydroxybutanoic acid 104.047345 - 92135 625-72-9 17066 - -- p-Hydroxymandelic acid 168.04226 - 328 1198-84-1 16388 5785 -- 2,6-Dihydroxybenzoic acid 154.02661 - 9338 303-07-1 68465 - -- D-Malic acid 133.0147 C00497 92824 636-61-3 30796 - ko00650,ko01100 Sulfoacetic acid 140.12 - 31257 123-43-3 - - -- Morpholine ethanesulfonic acid 195.24 - 78165 4432-31-9 - - -- 4-toluenesulfonic acid 172.2 - 6101 104-15-4 - - -- 3,5-Dichlorosalicylic acid 207.01 - 9445 320-72-9 - - -- 3-Amino-5-hydroxybenzoic acid 153.042594 C12107 127115 76045-71-1 - - -- Homovanillic Acid sulfate (sodium salt) 262.24 - 29981063 38339-06-9 88405 - -- a-Hydroxyglutaric Acid (sodium salt) 148.11 - 218623 40951-21-1 - - -- 2,2-Dimethylglutaric acid 160.17 - 12681 681-57-2 - - -- 2-Hydroxybutyric acid 104.1 - 11266 600-15-7 - - -- 2-Methyllactic acid 104.1 - 11671 594-61-6 - - -- Citramalic Acid 148.1 C00815 1081 597-44-4 15584 5415 -- 2-Hydroxy-4-methylvaleric acid 132.079 - 92779 498-36-2 59783 5635 -- 3-Hydroxy-3-Methyl Butyric Acid 118.063 - 69362 625-08-1 37084 5722 -- Caffeic Acid 180.042 C01481 1549111 331-39-5 16433 - -- 4-Hydroxy-3-methoxyphenylacetic acid 182.058 C05582 1738 306-08-1 545959 971 ko00350,ko01100,ko04728 Hydrocinnamic Acid 150.068 C05629 107 501-52-0 28631 4153 ko00360,ko01100 Mandelic Acid 152.047 C01984 439616 90-64-2 32800 5671 -- DL-3-Phenyllactic acid(Pla) 166.063 C01479 3848 828-01-3 25998 5745 -- Sebacate 202.121 C08277 5192 111-20-6 41865 4240 -- 4-Methoxycinnamic Acid 178.0629942 - 699414 830-09-1 260249 6453 -- Pimelic acid 160.0735589 C02656 385 111-16-0 30531 3280 ko00780,ko01100,ko01240 Indoleacrylic acid 187.0633285 - 5702 1204-06-4 90333 5702 -- Cyclamic acid 179.0616 C02824 7533 100-88-9 15964 - -- Carbamoyl phosphate 140.9827088 C00169 278 590-55-6 17672 6002 ko00220,ko00230,ko00240,ko00250,ko00910,ko01100,ko01200,ko01230,ko01240 Ethylsalicylate 166.0629942 - 8365 118-61-6 - - -- 3-Hydroxyphenylacetic acid 152.0473441 C05593 12122 621-37-4 17445 5429 ko00350,ko00360,ko01100 2-Hydroxyglutaric acid 148.0371734 - 439939 13095-48-2 - - -- 2-ethyl-2-hydroxybutyric acid 132.078645 - 77199 3639-21-2 - 6411 -- Mevalonate 5-phosphate 228.03934 - 439400 73566-35-5 - - -- 2-amino-4-oxovaleric acid 131.05823 C03341 6184 4439-83-2 - - ko00472,ko01100 L-2-amino-6-oximelic acid 189.0637 C03871 194695 75650-93-0 - - ko01100,ko01230 2-Hydroxyphenylacetic acid 152.0473441 C05852 11970 614-75-5 28478 5639 ko00360,ko01100 4-Hydroxy-3-methylbenzoic acid 152.0473441 - 68138 499-76-3 85239 - -- 3,3-Dimethylglutaric acid 160.17 - 20984 4839-46-7 68502 6683 -- 2,3-Dihydroxybenzoic acid 154.0266087 C00196 19 303-38-8 18026 5386 -- L-Leucic acid 132.0786442 - 83697 13748-90-8 44510 5714 -- 2-Phenylpropionic acid 150.06808 - 446626 7782-26-5 - - -- (R)-(-)-Mandelic acid 152.047345 - 11914 611-71-2 17656 - -- 2-Hydroxyhexanoic acid 132.078645 - 99824 6064-63-7 86542 6332 -- 3-(4-Hydroxyphenyl)-1-propanol 152.08373 - 82452 10210-17-0 - - -- Dimethylmalonic acid 132.04226 - 11686 595-46-0 111517 6425 -- Octadecanedioic acid 314.24571 - 70095 871-70-5 133086 5748 -- Isocitric acid 192.027002 C00311 1198 320-77-4 30887 3328 ko00020,ko00630,ko01100,ko01200,ko01210,ko01230,ko01240,ko04922,ko05230 Ferulic acid 194.057909 C01494 445858 537-98-4 17620 4156 ko01100 CMPentylF 268.13576 C19107 194501 73248-95-0 - - -- 3-Hydroxypyruvic acid 104.01096 - 964 1113-60-6 30841 482 -- 3,5-Dihydroxybenzoic acid 154.02661 - 7424 - 39912 - -- Tropine 166.062995 C01456 10726 529-64-6 30765 - -- Tetradecyl phosphonic acid 278.201082 - 78401 4671-75-4 - - -- M-toluene acetic acid 150.06808 - 12121 621-36-3 88356 6557 -- Piperic acid 166.02661 C04599 7196 94-53-1 - - ko05012,ko05022 (R)-3-Hydroxymyristic acid 244.37 - 5288266 28715-21-1 - - -- Hydroferulic acid 196.2 - 14340 1135-23-5 - - -- (S)-2-Hydroxy-3-phenylpropanoic acid 166.17 - 444718 20312-36-1 - - -- 6-Hydroxynicotinic Acid 139.027 C01020 72924 5006-66-6 16168 - ko00760,ko01100 4-Pyridoxic Acid 183.053 C00847 6723 82-82-6 17405 239 ko00750,ko01100 Pyridoxal 5'-Phosphate 247.025 C00018 1051 54-47-7 18405 6275 ko00730,ko00750,ko01100,ko01240,ko04977 Quinoline-4-carboxylic acid 173.0476785 C06414 10243 486-74-8 - - -- 5-fluoroindole-2-carboxylic acid 179.038254 - 1820 399-76-8 - - -- 2-pyrimidine acetic acid 138.042928 - 12367098 66621-73-6 - - -- 3-pyrimidin-2-yl-propionic acid 152.15 - 5152885 439108-20-0 - - -- Pyrimidine-2-carboxylic acid 124.1 - 24820426 819850-18-5 - - -- 3-Indolepropionic Acid 189.079 - 3744 830-96-6 43580 6602 -- Indole-3-lactic acid 205.0738932 C02043 92904 1821-52-9 24813 5641 -- Indole-3-carbinol 147.0684139 - 3712 700-06-1 24814 - -- Indoleacetaldehyde 159.0684139 C00637 800 2591-98-2 18086 6068 ko00380,ko01100 5,6-Dimethylbenzimidazole 146.084 C03114 675 582-60-5 15890 - ko00740,ko00860,ko01100,ko01240 5-Nitrobenzimidazole 163.0382 - 7195 94-52-0 - - -- 6-hydroxy-3-succinylpyridine 195.05314 C19631 579061 15873-27-5 - - ko00760,ko01100 1-pyrroline-4-hydroxy-2-carboxylate 129.04258 C04282 440282 9054-77-7 16352 6564 ko00330,ko01100 Protoporphyrin IX 562.2580056 C01079 4971 553-12-8 - - ko00860,ko01100,ko01240 Ethionamide 166.0564 - - 536-33-4 - - -- Hydroxypiperazic acid 146.1055277 C00739 129859924 - - - ko00310,ko01100 taurolithocholic acid-3-sulfate 563.258667 C03642 440071 15324-65-9 17864 6716 ko04976 Dehydrolithocholic acid 374.282104 - 5283906 1553-56-6 - - -- isolithocholic acid 376.29776 C17658 164853 1534-35-6 81253 5685 -- 3-oxodeoxycholic acid 390.277008 - 160738 - 88104 - -- Ursodeoxycholic acid 392.292664 C07880 31401 128-13-2 9907 5893 -- 6,7-diketolithocholic acid 404.256287 - 137333800 - - - -- Ursocholic acid 408.287567 C17644 122340 2955-27-3 81240 5871 -- Glycolithocholic acid 433.319214 C15557 115245 474-74-8 37998 5666 -- Glycochenodeoxycholic acid 449.314117 C05466 22833540 640-79-9 - 5610 ko00120,ko04976,ko04979 Glycoursodeoxycholic acid 449.314117 - 12310288 64480-66-6 89929 5676 -- lithocholic acid-3-sulfate 456.254547 - 10253562 34669-57-3 - - -- Glycocholic acid 465.309052 C01921 23617285 475-31-0 17687 - ko00120,ko01100,ko04976,ko04979 Dodecanedioic Aicd 230.152 C02678 12736 693-23-2 4676 5596 -- (±)15-HETE 320.2351 C04742 5280724 54845-95-3 15558 - ko00590,ko04750 13-HOTrE 294.1 - 10469728 87984-82-5 72641 - -- EPA 302.22 C06428 446284 10417-94-4 28364 6423 ko01040 DHA 328.2402 C06429 445580 6217-54-5 28125 3457 ko01040 AA 304.2402 C00219 444899 506-32-1 15843 193 ko00590,ko00591,ko01040,ko01100,ko04216,ko04217,ko04270,ko04611,ko04664,ko04666,ko04723,ko04726,ko04730,ko04750,ko04912,ko04913,ko04921,ko04923,ko04925,ko05140,ko05146 8,15-Dihete 336.2300595 - 53480358 80234-65-7 88456 - -- Tetradecanedioic acid 258.18311 C11002 13185 821-38-5 76308 5833 -- Hexadecanedioic acid 286.2144094 C19615 10459 505-54-4 73722 5642 ko01100 (±)12-HETE 320.2351449 - 5312983 71030-37-0 - - -- (±)4-HDHA 344.2351449 - - 90906-40-4 - - -- (±)5-HETE 320.2351449 - 5280733 70608-72-9 28209 6554 -- (±)9-HETE 320.2351449 - 5312978 79495-85-5 72785 - -- 11,12-EET 320.2351449 - 5283204 123931-40-8 - - -- 14(S)-HDHA 344.2351 - - 119433-37-3 - - -- 15-OxoETE 318.2194948 C04577 5280701 81416-72-0 15559 - ko00590 5-HETrE 322.2508 - - 195061-94-0 - - -- 13(R)-HODE 296.2351449 - 13723970 10219-69-9 - - -- Tetranor-12(R)-HETE 266.188182 - 90469827 135271-51-1 - - -- cis-EODA 298.250795 C19418 119250 2443-39-2 85661 - -- 12,13-DiHOME 314.2457 - 10236635 263399-35-5 - - -- 16-Hydroxyhexadecanoic acid 272.2351449 - 10466 506-13-8 55328 - -- DL-2-hydroxystearic acid 300.2664 - 69417 629-22-1 - - -- 2-hydroxyhexadecanoic acid 272.2351 - 92836 764-67-0 75972 - -- FFA(15:1) 240.2089 - 5312411 84743-29-3 - - -- Tridecanedioic acid 244.16746 - 10458 505-52-2 - - -- 12-Hydroxyoctadecanoic acid 300.266445 - 7789 106-14-9 85208 - -- 13(S)-HOTrE(?) 294.219495 - 5282971 74784-20-6 - - -- 12-OxoETE 318.219495 C14807 5283162 108437-64-5 34151 - ko00590 8(S)-HETrE 322.250795 - 53394269 889573-69-7 - - -- 15(S)-HETrE 322.250795 - 5283145 92693-02-2 88348 - -- 9(S),12(S),13(S)-TriHOME 330.240624 C14833 9858729 97134-11-7 34506 - ko00591 11-HEDE 324.266445 - 53394270 5598-37-8 - - -- 15-HEDE 324.266445 - 13723965 77159-57-0 - - -- FAHFA(8:0/10:0) 313.2384 - - - - - -- 2-hexyldecanoic acid 256.24023 - 32912 25354-97-6 - - -- Pinolenic acid 278.4 - 5312495 16833-54-8 - - -- 9,10-dihydroxystearic acid 316.5 - 89377 120-87-6 - - -- 13-oxoODE 294.2194948 C14765 6446027 31385-09-8 68947 - ko00591 9-oxoODE 294.2194948 C14766 9839084 - 72842 - ko00591 12,13-EpOME 296.2351449 C14826 5356421 - 38299 - ko00591,ko01100 9,10-EpOME 296.2351449 C14825 5283018 65167-83-1 34494 - ko00591,ko01100 FFA(20:5) 302.22 C06428 446284 10417-94-4 28364 6423 ko01040 9,10-DiHOME 314.2457 C14828 9966640 125356-86-7 - - ko00591 15-oxoETE 318.2194948 C04577 5280701 81416-72-0 15559 - ko00590 RvE1 350.2093241 - 25063347 - - - -- LipoxinA4 352.46 - 5280914 - 6498 7058 -- PGE2 352.2249741 C00584 5280360 363-24-6 15551 6089 ko00590,ko01100,ko04024,ko04080,ko04625,ko04726,ko04750,ko04921,ko04923,ko04924,ko04976,ko05140,ko05143,ko05146,ko05163,ko05165,ko05200,ko05323 PGF2a 354.2406242 C00639 5283078 551-11-1 15553 6032 ko00590,ko01100,ko04072,ko04080,ko04726,ko04913,ko04921,ko04976 5-iso PGF2VI 354.2406 - 42607309 180469-63-0 - - -- TxB3 368.2198888 - 6438711 71953-80-5 - - -- TXB2 370.2355388 C05963 5283137 54397-85-2 28728 422 ko00590,ko01100,ko04726,ko04976 FFA(10:0) 172.14633 - 2969 - 30813 336 -- FFA(12:0) 200.17763 C02679 3893 - 30805 5611 ko00061,ko01100 FFA(14:0) 228.20893 C06424 11005 - 28875 196 ko00061,ko01100 FFA(15:0) 242.22458 C16537 13849 - 42504 5789 -- FFA(16:0) 256.24023 C00249 985 - 15756 187 ko00061,ko00062,ko00071,ko01040,ko01100,ko01212 FFA(17:0) 270.25588 - 10465 - 32365 6578 -- FFA(18:0) 284.27153 C01530 5281 - 28842 189 ko00061,ko01040 FFA(20:0) 312.30283 C06425 10467 - 28822 401 ko01040 FFA(22:0) 340.33413 C08281 8215 - 28941 260 ko01040 FFA(24:0) 368.36543 C08320 11197 - 28866 6427 ko01040 FFA(16:1) 254.22458 C08362 445638 - 28716 188 ko00061 FFA(17:1) 268.24023 C12100 192796 - - - -- FFA(18:1) 282.25588 C00712 445639 - 16196 190 ko00061,ko01040 FFA(19:1) 296.27153 - 52921828 - - - -- FFA(20:1) 310.28718 C16526 5282768 - 32425 6563 ko01040 FFA(22:1) 338.31848 C08316 5281116 - 28792 6470 ko01040 FFA(24:1) 366.34978 C05950 5280877 - 27562 - ko00590 FFA(18:2) 280.24023 C20388 5283141 - 63977 - -- FFA(20:2) 308.27153 C16525 6439848 - 73731 - ko01040 FFA(22:2) 336.30283 C14813 11954058 - - - ko00590,ko01100 FFA(24:2) 364.33413 - 52921853 - - - -- FFA(18:3) 278.22458 C08364 12309425 - 38383 - -- FFA(20:3) 306.25588 C03242 5280581 - 53486 259 ko00591,ko01040,ko01100 FFA(22:3) 334.28718 - 5312557 - 77807 195 -- FFA(20:4) 304.24023 C00219 5282840 - 15843 193 ko00590,ko00591,ko01040,ko01100,ko04216,ko04217,ko04270,ko04611,ko04664,ko04666,ko04723,ko04726,ko04730,ko04750,ko04912,ko04913,ko04921,ko04923,ko04925,ko05140,ko05146 FFA(22:4) 332.27153 C19621 5282938 - - - -- FFA(24:4) 360.30283 - 6440264 - - - -- FFA(22:5) 330.25588 C14833 9858729 - 34506 - ko00591 FFA(24:5) 358.28718 - 14505435 - 77527 - -- FFA(22:6) 328.24023 C06429 445580 - 28125 3457 ko01040 FFA(24:6) 356.27153 - 11792612 - 77366 6430 -- FFA(19:0) 298.28718 - 12591 - 39246 5738 -- FFA(23:0) 354.34978 - 17085 - - - -- FFA(25:0) 382.38108 - 10468 - - - -- FFA(26:0) 396.39673 - 10469 - 31009 6642 -- FFA(27:0) 410.41238 - 23524 - - - -- FFA(28:0) 424.42803 - 10470 - 31001 6638 -- FFA(29:0) 438.44368 - 20245 - - - -- FFA(30:0) 452.45933 - 10471 - 31003 - -- FFA(32:0) 480.49063 - 19255 - - - -- FFA(34:0) 508.52193 - 94485 - - - -- FFA(21:1) 324.30283 - 52921861 - - - -- FFA(26:1) 394.38108 - 14215561 - - - -- FFA(32:1) 478.47498 - 5282778 - - - -- FFA(21:2) 322.28718 - 52921833 - - - -- FFA(26:2) 392.36543 - 52921841 - - - -- FFA(34:6) 496.42803 - 52921817 - - - -- METABOLITES_END #END