#METABOLOMICS WORKBENCH zhuyang_20210930_010731 DATATRACK_ID:2874 STUDY_ID:ST001933 ANALYSIS_ID:AN003143 PROJECT_ID:PR001222 VERSION 1 CREATED_ON September 30, 2021, 1:19 am #PROJECT PR:PROJECT_TITLE Absolute quantification of plasma cytokines and metabolome reveals the PR:PROJECT_TITLE glycylproline regulating antibody-fading in convalescent COVID-19 patients PR:PROJECT_SUMMARY COVID-19 pandemic has caused tremendous costs worldwide and is still threatening PR:PROJECT_SUMMARY public health in the “new normal”. The association between neutralizing PR:PROJECT_SUMMARY antibody levels and metabolic alterations in convalescent patients with COVID-19 PR:PROJECT_SUMMARY is still poorly understood. In the present work, we conducted absolutely PR:PROJECT_SUMMARY quantitative approach to profile the metabolomes in the plasma of the ordinary PR:PROJECT_SUMMARY convalescent patients with antibody (CA), the convalescents of rapidly faded PR:PROJECT_SUMMARY antibodies (CO) as well as the healthy subjects. PR:INSTITUTE Hong Kong Baptist University PR:LAST_NAME Yang PR:FIRST_NAME Zhu PR:ADDRESS OEW901, Oen Hall Building West Wing,, Ho Sin Hang Campus, Hong Kong Baptist PR:ADDRESS University, Kowloon Tong, Kowloon, 999077, Hong Kong PR:EMAIL yangzhu@gmail.com PR:PHONE (+852)34115162 #STUDY ST:STUDY_TITLE Absolute quantification of plasma cytokines and metabolome reveals the ST:STUDY_TITLE glycylproline regulating antibody-fading in convalescent COVID-19 patients ST:STUDY_SUMMARY COVID-19 pandemic has caused tremendous costs worldwide and is still threatening ST:STUDY_SUMMARY public health in the “new normal”. The association between neutralizing ST:STUDY_SUMMARY antibody levels and metabolic alterations in convalescent patients with COVID-19 ST:STUDY_SUMMARY is still poorly understood. In the present work, we conducted absolutely ST:STUDY_SUMMARY quantitative approach to profile the metabolomes in the plasma of the ordinary ST:STUDY_SUMMARY convalescent patients with antibody (CA), the convalescents of rapidly faded ST:STUDY_SUMMARY antibodies (CO) as well as the healthy subjects. ST:INSTITUTE Hong Kong Baptist University ST:LAST_NAME Yang ST:FIRST_NAME Zhu ST:ADDRESS OEW901, Oen Hall Building West Wing,, Ho Sin Hang Campus, Hong Kong Baptist ST:ADDRESS University, Kowloon Tong, Kowloon, 999077, Hong Kong ST:EMAIL yangzhu@gmail.com ST:PHONE (+852)34115162 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 23-73 SU:GENDER Male and female #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 - H1 Group:H Age=65; Sex=M; Positive days=-; RAW_FILE_NAME=H1.mzML SUBJECT_SAMPLE_FACTORS - H2 Group:H Age=64; Sex=M; Positive days=-; RAW_FILE_NAME=H2.mzML SUBJECT_SAMPLE_FACTORS - H3 Group:H Age=62; Sex=M; Positive days=-; RAW_FILE_NAME=H3.mzML SUBJECT_SAMPLE_FACTORS - H4 Group:H Age=62; Sex=M; Positive days=-; RAW_FILE_NAME=H4.mzML SUBJECT_SAMPLE_FACTORS - H5 Group:H Age=57; Sex=M; Positive days=-; RAW_FILE_NAME=H5.mzML SUBJECT_SAMPLE_FACTORS - H6 Group:H Age=57; Sex=M; Positive days=-; RAW_FILE_NAME=H6.mzML SUBJECT_SAMPLE_FACTORS - H8 Group:H Age=55; Sex=M; Positive days=-; RAW_FILE_NAME=H8.mzML SUBJECT_SAMPLE_FACTORS - H9 Group:H Age=55; Sex=M; Positive days=-; RAW_FILE_NAME=H9.mzML SUBJECT_SAMPLE_FACTORS - H12 Group:H Age=51; Sex=M; Positive days=-; RAW_FILE_NAME=H12.mzML SUBJECT_SAMPLE_FACTORS - H13 Group:H Age=49; Sex=M; Positive days=-; RAW_FILE_NAME=H13.mzML SUBJECT_SAMPLE_FACTORS - H17 Group:H Age=44; Sex=M; Positive days=-; RAW_FILE_NAME=H17.mzML SUBJECT_SAMPLE_FACTORS - H18 Group:H Age=41; Sex=M; Positive days=-; RAW_FILE_NAME=H18.mzML SUBJECT_SAMPLE_FACTORS - H21 Group:H Age=37; Sex=M; Positive days=-; RAW_FILE_NAME=H21.mzML SUBJECT_SAMPLE_FACTORS - H23 Group:H Age=34; Sex=M; Positive days=-; RAW_FILE_NAME=H23.mzML SUBJECT_SAMPLE_FACTORS - H24 Group:H Age=33; Sex=M; Positive days=-; RAW_FILE_NAME=H24.mzML SUBJECT_SAMPLE_FACTORS - H25 Group:H Age=33; Sex=M; Positive days=-; RAW_FILE_NAME=H25.mzML SUBJECT_SAMPLE_FACTORS - H36 Group:H Age=32; Sex=M; Positive days=-; RAW_FILE_NAME=H36.mzML SUBJECT_SAMPLE_FACTORS - H37 Group:H Age=23; Sex=M; Positive days=-; RAW_FILE_NAME=H37.mzML SUBJECT_SAMPLE_FACTORS - H38 Group:H Age=43; Sex=M; Positive days=-; RAW_FILE_NAME=H38.mzML SUBJECT_SAMPLE_FACTORS - H40 Group:H Age=48; Sex=M; Positive days=-; RAW_FILE_NAME=H40.mzML SUBJECT_SAMPLE_FACTORS - H7 Group:H Age=56; Sex=F; Positive days=-; RAW_FILE_NAME=H7.mzML SUBJECT_SAMPLE_FACTORS - H11 Group:H Age=53; Sex=F; Positive days=-; RAW_FILE_NAME=H11.mzML SUBJECT_SAMPLE_FACTORS - H14 Group:H Age=49; Sex=F; Positive days=-; RAW_FILE_NAME=H14.mzML SUBJECT_SAMPLE_FACTORS - H15 Group:H Age=48; Sex=F; Positive days=-; RAW_FILE_NAME=H15.mzML SUBJECT_SAMPLE_FACTORS - H16 Group:H Age=46; Sex=F; Positive days=-; RAW_FILE_NAME=H16.mzML SUBJECT_SAMPLE_FACTORS - H19 Group:H Age=41; Sex=F; Positive days=-; RAW_FILE_NAME=H19.mzML SUBJECT_SAMPLE_FACTORS - H26 Group:H Age=31; Sex=F; Positive days=-; RAW_FILE_NAME=H26.mzML SUBJECT_SAMPLE_FACTORS - H27 Group:H Age=29; Sex=F; Positive days=-; RAW_FILE_NAME=H27.mzML SUBJECT_SAMPLE_FACTORS - H28 Group:H Age=26; Sex=F; Positive days=-; RAW_FILE_NAME=H28.mzML SUBJECT_SAMPLE_FACTORS - H30 Group:H Age=25; Sex=F; Positive days=-; RAW_FILE_NAME=H30.mzML SUBJECT_SAMPLE_FACTORS - H31 Group:H Age=23; Sex=F; Positive days=-; RAW_FILE_NAME=H31.mzML SUBJECT_SAMPLE_FACTORS - H32 Group:H Age=30; Sex=F; Positive days=-; RAW_FILE_NAME=H32.mzML SUBJECT_SAMPLE_FACTORS - H34 Group:H Age=38; Sex=F; Positive days=-; RAW_FILE_NAME=H34.mzML SUBJECT_SAMPLE_FACTORS - H35 Group:H Age=29; Sex=F; Positive days=-; RAW_FILE_NAME=H35.mzML SUBJECT_SAMPLE_FACTORS - H39 Group:H Age=45; Sex=F; Positive days=-; RAW_FILE_NAME=H39.mzML SUBJECT_SAMPLE_FACTORS - G1 Group:CA Age=31; Sex=M; Positive days=24; RAW_FILE_NAME=G1.mzML SUBJECT_SAMPLE_FACTORS - G2 Group:CA Age=73; Sex=M; Positive days=27; RAW_FILE_NAME=G2.mzML SUBJECT_SAMPLE_FACTORS - G11 Group:CA Age=70; Sex=M; Positive days=12; RAW_FILE_NAME=G11.mzML SUBJECT_SAMPLE_FACTORS - G14 Group:CA Age=67; Sex=M; Positive days=24; RAW_FILE_NAME=G14.mzML SUBJECT_SAMPLE_FACTORS - G16 Group:CA Age=40; Sex=M; Positive days=25; RAW_FILE_NAME=G16.mzML SUBJECT_SAMPLE_FACTORS - G21 Group:CA Age=56; Sex=M; Positive days=8; RAW_FILE_NAME=G21.mzML SUBJECT_SAMPLE_FACTORS - G34 Group:CA Age=61; Sex=M; Positive days=30; RAW_FILE_NAME=G34.mzML SUBJECT_SAMPLE_FACTORS - G35 Group:CA Age=65; Sex=M; Positive days=24; RAW_FILE_NAME=G35.mzML SUBJECT_SAMPLE_FACTORS - G37 Group:CA Age=62; Sex=M; Positive days=28; RAW_FILE_NAME=G37.mzML SUBJECT_SAMPLE_FACTORS - G3 Group:CA Age=67; Sex=F; Positive days=23; RAW_FILE_NAME=G3.mzML SUBJECT_SAMPLE_FACTORS - G4 Group:CA Age=61; Sex=F; Positive days=31; RAW_FILE_NAME=G4.mzML SUBJECT_SAMPLE_FACTORS - G8 Group:CA Age=65; Sex=F; Positive days=23; RAW_FILE_NAME=G8.mzML SUBJECT_SAMPLE_FACTORS - G15 Group:CA Age=63; Sex=F; Positive days=20; RAW_FILE_NAME=G15.mzML SUBJECT_SAMPLE_FACTORS - G18 Group:CA Age=51; Sex=F; Positive days=25; RAW_FILE_NAME=G18.mzML SUBJECT_SAMPLE_FACTORS - G30 Group:CA Age=52; Sex=F; Positive days=11; RAW_FILE_NAME=G30.mzML SUBJECT_SAMPLE_FACTORS - G33 Group:CA Age=54; Sex=F; Positive days=22; RAW_FILE_NAME=G33.mzML SUBJECT_SAMPLE_FACTORS - G40 Group:CA Age=52; Sex=F; Positive days=28; RAW_FILE_NAME=G40.mzML SUBJECT_SAMPLE_FACTORS - N2 Group:CO Age=64; Sex=M; Positive days=23; RAW_FILE_NAME=N2.mzML SUBJECT_SAMPLE_FACTORS - N5 Group:CO Age=58; Sex=M; Positive days=15; RAW_FILE_NAME=N5.mzML SUBJECT_SAMPLE_FACTORS - N8 Group:CO Age=57; Sex=M; Positive days=27; RAW_FILE_NAME=N8.mzML SUBJECT_SAMPLE_FACTORS - N12 Group:CO Age=50; Sex=M; Positive days=31; RAW_FILE_NAME=N12.mzML SUBJECT_SAMPLE_FACTORS - N14 Group:CO Age=49; Sex=M; Positive days=28; RAW_FILE_NAME=N14.mzML SUBJECT_SAMPLE_FACTORS - N15 Group:CO Age=48; Sex=M; Positive days=20; RAW_FILE_NAME=N15.mzML SUBJECT_SAMPLE_FACTORS - N16 Group:CO Age=48; Sex=M; Positive days=28; RAW_FILE_NAME=N16.mzML SUBJECT_SAMPLE_FACTORS - N17 Group:CO Age=48; Sex=M; Positive days=24; RAW_FILE_NAME=N17.mzML SUBJECT_SAMPLE_FACTORS - N18 Group:CO Age=45; Sex=M; Positive days=23; RAW_FILE_NAME=N18.mzML SUBJECT_SAMPLE_FACTORS - N20 Group:CO Age=45; Sex=M; Positive days=24; RAW_FILE_NAME=N20.mzML SUBJECT_SAMPLE_FACTORS - N23 Group:CO Age=42; Sex=M; Positive days=31; RAW_FILE_NAME=N23.mzML SUBJECT_SAMPLE_FACTORS - N27 Group:CO Age=39; Sex=M; Positive days=26; RAW_FILE_NAME=N27.mzML SUBJECT_SAMPLE_FACTORS - N34 Group:CO Age=35; Sex=M; Positive days=34; RAW_FILE_NAME=N34.mzML SUBJECT_SAMPLE_FACTORS - N36 Group:CO Age=32; Sex=M; Positive days=28; RAW_FILE_NAME=N36.mzML SUBJECT_SAMPLE_FACTORS - N37 Group:CO Age=30; Sex=M; Positive days=24; RAW_FILE_NAME=N37.mzML SUBJECT_SAMPLE_FACTORS - N38 Group:CO Age=28; Sex=M; Positive days=36; RAW_FILE_NAME=N38.mzML SUBJECT_SAMPLE_FACTORS - N40 Group:CO Age=26; Sex=M; Positive days=37; RAW_FILE_NAME=N40.mzML SUBJECT_SAMPLE_FACTORS - N1 Group:CO Age=67; Sex=F; Positive days=25; RAW_FILE_NAME=N1.mzML SUBJECT_SAMPLE_FACTORS - N3 Group:CO Age=63; Sex=F; Positive days=22; RAW_FILE_NAME=N3.mzML SUBJECT_SAMPLE_FACTORS - N6 Group:CO Age=58; Sex=F; Positive days=30; RAW_FILE_NAME=N6.mzML SUBJECT_SAMPLE_FACTORS - N7 Group:CO Age=58; Sex=F; Positive days=23; RAW_FILE_NAME=N7.mzML SUBJECT_SAMPLE_FACTORS - N11 Group:CO Age=50; Sex=F; Positive days=10; RAW_FILE_NAME=N11.mzML SUBJECT_SAMPLE_FACTORS - N13 Group:CO Age=50; Sex=F; Positive days=21; RAW_FILE_NAME=N13.mzML SUBJECT_SAMPLE_FACTORS - N21 Group:CO Age=44; Sex=F; Positive days=36; RAW_FILE_NAME=N21.mzML SUBJECT_SAMPLE_FACTORS - N22 Group:CO Age=43; Sex=F; Positive days=21; RAW_FILE_NAME=N22.mzML SUBJECT_SAMPLE_FACTORS - N28 Group:CO Age=38; Sex=F; Positive days=17; RAW_FILE_NAME=N28.mzML SUBJECT_SAMPLE_FACTORS - N29 Group:CO Age=38; Sex=F; Positive days=18; RAW_FILE_NAME=N29.mzML SUBJECT_SAMPLE_FACTORS - N32 Group:CO Age=36; Sex=F; Positive days=20; RAW_FILE_NAME=N32.mzML SUBJECT_SAMPLE_FACTORS - N35 Group:CO Age=35; Sex=F; Positive days=23; RAW_FILE_NAME=N35.mzML SUBJECT_SAMPLE_FACTORS - N39 Group:CO Age=28; Sex=F; Positive days=10; RAW_FILE_NAME=N39.mzML #COLLECTION CO:COLLECTION_SUMMARY All the convalescent patients (both CA and CO groups) were discharged from the CO:COLLECTION_SUMMARY hospital after two consecutive negative results from throat swab tests for CO:COLLECTION_SUMMARY SARS-CoV-2. All patients were followed up for months after discharging and their CO:COLLECTION_SUMMARY plasma samples were collected 60 -100 days after the first onset of the disease CO:COLLECTION_SUMMARY symptoms onset. All blood samples were collected with potassium-EDTA blood CO:COLLECTION_SUMMARY collection tubes after overnight fasting. We classified the convalescent CO:COLLECTION_SUMMARY patients into the CA and CO groups according to the results of the ELISA test of CO:COLLECTION_SUMMARY anti-SARS-CoV-2 IgG following the manufacturer’s instructions. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY We classified the convalescent patients into the CA and CO groups according to TR:TREATMENT_SUMMARY the results of the ELISA test of anti-SARS-CoV-2 IgG following the TR:TREATMENT_SUMMARY manufacturer’s instructions. Briefly, 100 μL of diluted plasma samples TR:TREATMENT_SUMMARY (1:100 to 1: 800 dilution) was added to pre-coated plates, and the plates were TR:TREATMENT_SUMMARY then incubated at 37°C for 1 h. After washing, 100 μL of horseradish TR:TREATMENT_SUMMARY peroxidase (HRP)-conjugated RBD protein of SARS-CoV-2 was added into each well, TR:TREATMENT_SUMMARY followed by 30 more min of incubation at 37°C. After washing, the OD value at TR:TREATMENT_SUMMARY 450 nm (A450) was determined. The cutoff for negative was calculated by TR:TREATMENT_SUMMARY summing 0.090 and the average A450 of negative-control. A sample was determined TR:TREATMENT_SUMMARY negative when its A450 was below this cutoff value. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolomics of plasma samples were prepared and quantified as according to SP:SAMPLEPREP_SUMMARY previously described method with modification. In brief, the standard solutions SP:SAMPLEPREP_SUMMARY (5.0 mg/mL) were made by dissolving the accurately weighed chemicals in SP:SAMPLEPREP_SUMMARY appropriate solutions including water, methanol, sodium hydroxide solution, or SP:SAMPLEPREP_SUMMARY hydrochloric acid solution. Then the stock calibration solutions were mixed from SP:SAMPLEPREP_SUMMARY the appropriate amounts of individual stock solutions following the instruction SP:SAMPLEPREP_SUMMARY of the manufacturer. After thawing at 4°C, 20-μL aliquots of the samples were SP:SAMPLEPREP_SUMMARY added to a 96-well plate. Also were added to the plate the calibration solutions SP:SAMPLEPREP_SUMMARY of eight various concentrations, quality control (QC) samples (equally mixed SP:SAMPLEPREP_SUMMARY samples), as well as solvent blank. Then 120 μL of standard solution was added SP:SAMPLEPREP_SUMMARY to each well. The microporous plate was covered with aluminum film, placed on SP:SAMPLEPREP_SUMMARY constant temperature mixer, and vibrated at 10℃, 650rpm for 20min. After SP:SAMPLEPREP_SUMMARY centrifugation at 4000g for 20 min, 30μl supernatant from each well was SP:SAMPLEPREP_SUMMARY transferred to a new 96-well plate. The derivative reagents of Q300 Kit were SP:SAMPLEPREP_SUMMARY added to all wells and the plate was covered and incubated at 1200 rpm at 30℃ SP:SAMPLEPREP_SUMMARY to carry out derivatization for 60 min. After derivatization, 330 μL of SP:SAMPLEPREP_SUMMARY precooled 50% methanol solution was added to each well and mixed with the SP:SAMPLEPREP_SUMMARY samples at 1200 rpm at 10℃ for 5 minutes. Then the plat were centrifuged at SP:SAMPLEPREP_SUMMARY 4000g, 4°C for 30 minutes. Finally, the supernatant was further transferred to SP:SAMPLEPREP_SUMMARY a new 96-well plate and put into the automatic sampler of UPLC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The Shim-pack UFLC SHIMADZU CBM A ultrahigh-performance liquid chromatography CH:CHROMATOGRAPHY_SUMMARY (UHPLC) system (SHIMADZU, Japan) coupled with QTRAP 6500+ triple quadrupole mass CH:CHROMATOGRAPHY_SUMMARY spectrometer (Sciex, Washington, USA) was used to analyze the metabolomics. CH:CHROMATOGRAPHY_SUMMARY ACQUITY UPLC BEH C18 1.7 µm VanGuard pre-column (2.1mm × 5 mm) and ACQUITY CH:CHROMATOGRAPHY_SUMMARY UPLC BEH C18 1.7 µm analytical column (2.1 × 100 mm) (Waters Corporation, CH:CHROMATOGRAPHY_SUMMARY Milford, MA, USA) were applied to this system. The mobile phases A and B were CH:CHROMATOGRAPHY_SUMMARY 0.1% formic acid solution in water and acetonitrile-IPA mixture (70:30, v/v), CH:CHROMATOGRAPHY_SUMMARY respectively. A 5-μL injection of each sample was maintained at 40 °C and the CH:CHROMATOGRAPHY_SUMMARY flow rate was 0.40 mL/min. The mobile phase gradient was: 0-1 min (5% B), CH:CHROMATOGRAPHY_SUMMARY 1-11min (5-78% B), 11-13.5 min (78-95% B), 13.5-14 min (95-100% B), 14-16 min CH:CHROMATOGRAPHY_SUMMARY (100% B), 16-16.1 min (100-5% B), and 16.1-18 min (5% B). CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME The Shim-pack UFLC SHIMADZU CBM A ultrahigh-performance liquid chromatography CH:INSTRUMENT_NAME (UHPLC) system CH:COLUMN_NAME ACQUITY UPLC BEH C18 1.7 µm analytical column (2.1 × 100 mm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE Ion trap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The Shim-pack UFLC SHIMADZU CBM A ultrahigh-performance liquid chromatography MS:MS_COMMENTS (UHPLC) system (SHIMADZU, Japan) coupled with QTRAP 6500+ triple quadrupole mass MS:MS_COMMENTS spectrometer (Sciex, Washington, USA) was used to analyze the metabolomics. MS:MS_COMMENTS ACQUITY UPLC BEH C18 1.7 µm VanGuard pre-column (2.1mm × 5 mm) and ACQUITY MS:MS_COMMENTS UPLC BEH C18 1.7 µm analytical column (2.1 × 100 mm) (Waters Corporation, MS:MS_COMMENTS Milford, MA, USA) were applied to this system. The mass spectrometer was MS:MS_COMMENTS operated in the both positive and negative modes, with capillary voltages of 1.5 MS:MS_COMMENTS and 2.0 kV, respectively. The source and desolvation temperatures were 150°C MS:MS_COMMENTS and 550 °C, respectively. The flow rate of desolvation gas was 1000 L/Hr. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS µM MS_METABOLITE_DATA_START Samples H1 H2 H3 H4 H5 H6 H7 H8 H9 H11 H12 H13 H14 H15 H16 H17 H18 H19 H21 H23 H24 H25 H26 H27 H28 H30 H31 H32 H34 H35 H36 H37 H38 H39 H40 G1 G2 G3 G4 G8 G11 G14 G15 G16 G18 G21 G30 G33 G34 G35 G37 G40 N1 N2 N3 N5 N6 N7 N8 N11 N12 N13 N14 N15 N16 N17 N18 N20 N21 N22 N23 N27 N28 N29 N32 N34 N35 N36 N37 N38 N39 N40 Factors Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:H Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CA Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Group:CO Melatonin 0.474126296 0.217795075 0.292147314 0.218441242 0.926007336 0.495080557 0.294627363 0.303452153 0.409910645 0.404346455 0.381970628 0.658123499 0.227567576 0.421230133 0.291211911 0.31083076 0.311193844 0.548018675 0.38282603 0.275476215 0.304886027 0.126304035 0.209690299 0.284030231 0.23249075 0.252109599 0.489289673 0.253900404 0.53005971 0.417343635 0.279525526 0.334658924 0.590701238 0.556817162 0.393843653 0.159049298 0.359176332 0.534607492 0.34231446 0.778005997 0.358253236 0.341606753 0.212619588 0.325397202 0.150846059 0.661391537 0.148655247 0.210902631 0.354160848 0.418691354 0.30966766 0.434980907 0.624634004 0.468126989 0.193013047 0.589782573 0.302972143 0.305513732 0.715404912 0.44390416 0.565421905 0.616295261 0.31968632 0.382179863 0.505923848 0.209721069 0.625430608 0.220724364 0.349846916 0.500800607 0.098598872 1.054196359 1.08767943 0.217992002 0.577943733 0.303747543 0.243635586 0.393250851 0.557420251 0.57710115 0.520354903 0.486046532 5-Amino-levulinic acid 4.514159127 6.98925015 7.10674866 5.023609503 3.515032062 5.536657661 9.994015082 7.179712357 4.614859397 4.779031736 6.450852972 2.866435717 5.831268162 2.654796191 6.894544746 4.080318097 5.69716582 2.035014351 7.131045169 3.207709236 6.270295031 8.285875345 5.451122926 5.332492813 5.160187236 5.384565928 7.988923815 4.198216519 4.326664499 4.187627256 4.063173636 4.328919605 3.512673604 4.254863534 6.228244597 2.914088669 5.541787436 7.87503087 9.738101591 2.501964583 7.033380285 6.346310325 3.568905641 4.814979072 7.577671169 4.168427963 4.015644404 5.379728861 4.879554613 6.079125433 4.749159482 5.432653418 3.121626917 3.595640501 3.605451574 2.964730497 6.493584684 7.286344461 8.355416757 3.079720727 1.953352306 4.973313918 10.46438569 5.872184069 7.839577788 6.409450755 3.574588408 7.750049487 4.754035619 3.679643295 4.576272935 4.649737312 2.435175955 5.054078609 2.36480412 6.37497633 3.346304638 5.69057457 4.176457183 6.136541103 3.932212307 4.774346979 3,4-Dihydroxymandelic acid 5.916379372 4.191144757 4.893578229 4.691640312 2.468639034 4.205760459 5.29077057 2.52972258 2.177909734 2.582041117 6.161724504 1.839340484 3.839516511 2.298508639 7.243825665 4.636469585 3.8344223 1.613253015 13.67843809 4.973765929 6.947779657 7.349058719 8.168417806 3.156651052 4.304508682 3.943628555 4.169575954 5.193597438 3.170727534 5.147423172 4.784017224 4.174045805 2.331045254 4.226137301 2.198798559 3.529039271 1.880615135 2.06568114 2.830281009 2.709371386 3.816698988 3.244104033 4.450708271 2.750703479 10.18521439 2.75619501 8.651757649 17.16605675 3.487036865 4.198608698 4.034983787 8.19976352 1.726699768 125.9414261 2.319838263 141.8043088 3.134699119 6.733241019 3.472250883 2.5322484 2.733030251 2.121816787 5.567745217 5.530482272 5.413116766 5.177562736 101.0705216 6.304404973 3.958116547 1.947281215 2.239806652 2.34003653 2.281706758 3.314798623 2.60309908 2.2980708 2.006579782 4.880679517 4.941994515 126.677848 5.298149371 2.14497487 Anserine 0.014281883 0.010386824 0.149310596 0.01493106 0.048945143 0.011036001 0.002272118 0.022721178 0.018714319 0.027265413 0.016554001 0.037428639 0.418718846 0.011156614 0.008439295 0.01298353 0.071734004 0.002519235 0.160995773 0.007790118 0.026291648 0.028563766 0.00194753 0.005518 0.024019531 0.007790118 0.010062236 0.003895059 0.00194753 0.007790118 0.019150707 0.023370354 0.020153883 0.036029296 0.033469841 0.010062236 0.002596706 0.048039061 0.051284944 0.003598908 0.008439295 0.032458825 0.035704708 0.045442355 0.012334354 0.169759656 0.012334354 0.020124472 0.003245883 0.011685177 0.005193412 0.046740708 0.024472572 0.013315958 0.007140942 0.00935716 0.017203177 0.008763883 0.108087888 0.039924355 0.005758252 0.02791459 0.010062236 0.010062236 0.18209401 0.011036001 0.029870933 0.006491765 0.011360589 0.03814842 0.029212943 0.029870933 0.012596177 0.02596706 0.019475295 0.004868824 0.000973765 0.002272118 0.255126366 0.005758252 0.064268474 0.02044906 Ribonic acid 5.062996392 8.038298098 9.313128294 6.825470225 5.141086287 6.861300813 6.184687367 6.138862139 5.799677008 6.46141644 7.048552177 4.067371935 6.974066428 4.20303781 6.331328098 8.12429941 4.983592333 4.488885366 11.88781479 4.716541865 8.886163581 5.527115094 15.04517302 5.025704138 5.867604441 8.397315058 6.59421084 7.78720745 5.139733897 9.932578718 7.170463085 5.026751007 6.716506791 9.002603116 4.326336786 11.0666346 5.861481242 6.100819299 14.54646812 8.594894965 9.764348775 9.29003791 9.046729651 7.666284154 5.758137452 15.63090635 6.748377179 21.45882851 10.98721079 7.805814073 5.954988411 12.18026666 7.784457513 520.2599013 8.437491142 434.4360295 14.35078255 21.6125998 9.685102733 10.92807254 14.29933689 8.492066619 13.65623405 9.668925638 11.08123152 6.86189338 404.1183853 12.90009804 5.196403113 3.757430984 11.46245001 5.598078059 7.439635931 12.75946199 7.586741829 4.060411506 8.729725733 6.77818333 6.397379634 820.1094487 10.73540906 5.685389902 5-Hydroxylysine 1.791270165 0.716508066 1.239365304 0.445396906 0.771754194 0.861746188 1.190952596 0.551904862 1.165506333 0.61000011 0.513174696 0.661503595 1.006984309 0.378002054 0.54222232 0.426031823 1.016666851 0.661503595 1.113492265 1.103809724 0.183968287 0.532539779 1.074762099 0.629365193 1.471746298 0.648730276 1.045714475 0.396984199 0.726190608 0.648730276 1.065079558 0.755238232 0.078750428 0.61000011 0.567003081 0.706825525 0.522857237 0.716508066 0.900476353 0.897754878 0.919841436 0.813333481 0.464761989 0.309841326 0.54222232 0.842381105 0.968254143 0.871428729 1.016666851 0.919841436 0.619682652 0.813333481 0.614253338 0.378002054 0.571269945 0.283501541 0.687460442 0.280793702 1.539524088 0.910158895 0.740254022 0.735873149 0.319523867 0.881111271 1.413651049 1.229682762 0.661503595 0.280793702 0.561587403 0.519752824 1.258730387 0.945005135 0.456752482 0.668095359 0.590635028 0.367936575 0.571269945 0.823016022 1.374920884 0.330751797 1.316825635 0.706825525 2-Methyl-4-pentenoic acid 0.92128536 0.783026358 0.751251376 0.996561807 0.448915146 0.918259172 0.787943915 0.580460844 0.579710176 0.654413333 0.821799403 0.54911744 0.617153383 0.651758286 0.788511326 0.782458948 0.650819734 0.458891038 0.952492933 0.864355183 0.717206752 0.662735353 0.75749289 0.743118493 0.615640289 0.853006975 0.843928409 0.670679098 0.762599584 0.577812929 0.721746035 0.656682975 0.660847432 0.608263954 0.533156013 0.618477341 0.485703306 0.567032131 0.502914755 0.495025936 0.718530709 0.601833303 0.576110698 0.703588902 0.796833345 0.844874093 0.656493838 0.695077746 0.550577229 0.592943873 0.885160231 0.821421129 0.708288341 0.429628421 0.470572362 0.61229809 0.978404674 0.938118536 0.807803279 0.624907992 0.613406523 0.977837264 0.643443399 0.714747973 0.941712135 0.79418543 0.648654675 0.687134 0.42934054 0.579710176 0.55587306 0.574611387 0.506110261 0.642686852 0.675029245 0.577812929 0.449956451 0.623584035 0.961004089 0.3544767 0.772812971 0.645713041 10Z-Heptadecenoic acid 0.574330772 0.976945738 1.310247188 0.795017717 1.10551128 0.424161563 0.737283257 0.344038816 0.822284096 1.903359008 0.400733814 0.388028142 0.916698284 0.59320758 0.27925135 0.25946131 0.414397133 0.639211029 0.724851835 0.347877749 0.478282297 1.023781033 1.008954231 4.103636293 0.247810718 1.522142228 1.1942541 0.345372968 0.504308786 0.587304511 0.37024542 0.444027165 1.441849146 0.455551602 0.897127442 0.196469742 1.154844362 2.626570092 0.580071555 0.563997682 0.788985531 0.784568963 0.490783202 0.634326985 0.735269133 0.353705509 0.702262654 0.475947776 0.64508858 0.65482796 0.222004507 0.725026037 0.353093354 0.383335627 0.933850489 0.538846971 1.122366484 0.673558579 0.611091589 0.547166426 0.975239893 0.413927913 0.383110334 0.158466844 1.225758302 0.545043314 1.606324836 0.434823204 0.579897435 0.805648802 0.624564444 2.967548353 0.719022937 0.282273808 1.602802365 0.324600301 0.733499023 0.48598546 0.241658947 0.372905102 1.1995572 0.380984429 Sarcosine 11.72471306 48.71717121 58.54477465 49.18897166 40.23590205 35.09251772 65.64725867 57.07983424 60.66605874 56.07065307 50.51473093 46.68360788 45.60659082 50.52051091 49.27248034 49.70559316 36.92074447 39.66829671 43.48207338 42.50780544 45.18716021 49.28474715 54.17307165 58.33340804 49.58811484 46.74410171 27.29459982 27.56352608 43.02159613 24.66006609 45.91703552 57.1378657 46.99399574 31.21762059 38.29540981 42.47336401 47.05313101 32.17348831 48.0892048 49.82520573 39.09621636 50.43546846 55.40352723 55.12705216 52.79447072 56.77835375 30.65570625 43.3990365 36.16397654 33.70212178 34.41170966 42.78428051 39.20794106 38.47718895 37.06653081 41.53744064 39.41845607 53.4988688 46.62001819 43.80242588 50.56959128 28.55808144 71.93399971 47.03142819 71.21969383 45.89014289 57.16226596 43.65286514 37.65816858 32.85294259 39.16509923 44.01463577 35.4601098 61.92380949 48.79218748 43.78685647 30.3905544 38.37388987 26.46187202 45.30344981 18.61064068 60.12577797 Lactulose 0.475142017 0.57507708 0.49357664 0.439936045 0.753352287 0.674319111 0.358851424 1.104968541 0.887122446 0.622757609 0.938502508 0.617863454 0.392948547 0.633617969 0.753879064 0.269450432 0.613748206 0.837710556 0.462390248 0.377147441 0.325447333 0.505635379 0.363148216 0.589630729 0.414571112 0.422748877 0.433837373 0.347208504 0.433144342 0.368553857 0.555949425 0.627470219 1.01817137 0.324199877 0.563295541 0.502863255 0.653805395 0.869060807 0.519495998 0.653955616 0.487062149 0.672101412 0.433421554 0.550820996 0.380612596 0.467657283 0.272499768 0.219413598 0.620124091 0.373959499 0.408333834 0.571196106 1.114273915 0.589505326 0.362732397 0.770682254 0.505080954 0.372296225 1.080019427 0.571196106 0.623735591 0.639667564 0.295924214 0.461420004 0.576463141 0.652973758 0.60568951 0.256560056 0.271529525 0.786293547 0.555117788 0.51331076 0.551551266 0.417897661 0.390176423 0.68998161 0.309923439 0.518941573 0.342218681 0.873659496 0.410135714 0.384077751 Carnitine 64.39962035 93.63268247 61.59780758 80.07899983 47.09470312 48.58881566 54.90526107 71.21221504 44.93089935 66.07152443 101.0079565 78.55013953 71.04496042 47.83037326 66.14136665 95.26686871 100.5902805 49.79239736 89.02692783 68.40085452 71.80758489 73.01670189 78.87375263 64.46230176 77.76371677 76.26571272 55.35476156 61.99752036 60.20395427 50.11604597 77.26226553 90.81890544 54.39884745 68.62275945 46.59540383 69.1563055 78.35563929 61.82378932 35.120484 38.96001637 60.21413995 94.37064333 88.29723887 61.06803838 99.30310848 65.78016173 78.49733889 71.25562773 87.97260268 25.78923071 87.60724068 54.14806952 71.26899702 58.22990163 88.56030898 81.28345596 78.16843578 118.6131342 53.9033387 57.47227944 85.28053492 78.13598188 145.8569774 133.1170884 123.4145924 69.0598352 75.10578804 119.1361439 82.80046364 37.66146871 74.49643425 50.48843701 47.40892287 102.7876699 55.37411899 69.62531974 80.05187746 77.87450448 81.28952365 74.69031607 58.88973597 67.24522182 Citrulline 31.15390226 53.24003156 50.94987729 53.53471063 28.55089954 44.03501081 37.7687074 35.73017408 35.65353752 56.27966639 46.15831482 42.16199361 32.06215968 28.5456529 26.51977107 61.62291114 36.6828352 35.96177758 34.7519472 29.12613347 55.56786168 35.25249796 34.58778809 61.09814019 24.77995353 31.81053873 32.15500377 31.06913157 29.90252537 34.19622822 29.86619507 45.51378845 31.6936365 38.31231629 28.56270448 43.14559132 48.2870011 60.00957685 44.61225886 32.03729137 43.69592804 37.73237711 45.70889559 34.70216124 45.96320767 24.7368954 21.95157264 35.67635142 36.45274332 36.21861474 52.3936702 48.88577821 38.05387502 36.22017457 32.22900993 33.58767329 45.54473648 47.58596093 44.41580614 34.65237528 36.36970379 47.52810157 49.4374605 39.42509982 59.09593717 33.97420974 34.90064478 33.08613582 42.35574376 28.53778294 55.95942155 43.41987538 27.02019252 59.09190047 30.12588942 52.84039829 28.8274177 39.37262273 31.23059955 31.07584471 25.60747695 32.97579936 Alanine 573.8326049 677.1465036 843.9350768 749.3948264 407.830384 909.6660321 970.4637505 845.077576 668.90835 744.6509713 742.9185949 521.8640525 602.2895261 521.4856684 714.0782535 770.5892718 570.7574816 435.313545 710.3503844 550.0442519 747.3900199 669.9197309 754.3986932 970.3356851 764.0594857 679.4609957 775.5465693 393.8121532 549.7663886 372.9840526 693.2478245 884.5426936 514.155727 455.4411329 396.5324115 569.1787838 585.6379118 354.4060233 619.5799154 477.7237527 542.7949707 652.9840441 896.7810945 666.1740103 733.9058912 634.0024146 453.8383743 674.8607292 415.7936191 484.1627227 521.2931682 585.9701059 421.9247503 401.7627037 435.556836 413.4019868 405.5693385 779.4389831 950.2464834 558.7798685 503.0431216 309.6979834 1175.699127 645.6975076 1021.33756 694.3398736 539.2350015 550.4439713 517.5241629 329.6519924 496.9785825 458.0448373 349.918786 1027.06325 582.2344752 583.9668516 352.6022407 509.1611004 1094.470699 539.3138561 591.4621737 736.0418679 Maltose 4.08682283 4.029083431 2.43521448 2.759822565 2.139122784 3.719161674 4.879985132 3.545541112 2.940340393 3.351701701 3.218921201 2.717595707 2.62040304 3.434689888 2.959697453 3.862202485 2.9626146 3.191163068 2.836473126 2.57040917 2.571012718 3.364879159 3.126176034 3.274749366 2.884354579 3.041075805 5.282853239 3.088253119 3.394151224 3.194980475 3.099821117 3.602274598 2.193067899 4.063787425 3.204317717 4.624382671 4.1876153 7.665156701 3.310761047 2.290014345 2.642432532 3.917125328 3.235015807 3.685061228 2.634586412 5.835803546 2.667781537 5.410201809 5.518840399 3.426139253 3.442535633 2.441249957 4.851633501 4.679849262 6.16503883 4.720971358 3.151223265 4.891050174 4.70867817 3.901835452 2.435047113 2.656716495 5.259817834 3.872362205 4.303496463 2.885561674 2.782705692 2.781650874 3.402198527 3.152472924 5.691958005 3.135559804 2.871471937 3.657800989 3.102335899 4.666429829 4.437282876 4.864091709 5.127741473 3.328236721 3.945894436 3.569582429 Myristelaidic acid 0.258394047 0.444071491 0.355460762 0.136927691 0.072759836 0.105168955 0.172554992 0.12783795 0.372276724 0.365699834 0.121516827 0.083623759 0.08595072 0.206088332 0.055992305 0.044640562 0.028709007 0.204986829 0.079434966 0.06641169 0.057958831 0.150426213 0.102508139 1.75818747 0.021720367 0.33460068 0.244877023 0.161424187 0.091971593 0.261806649 0.078521966 0.045126592 0.385423094 0.171024493 0.12646017 0.026834219 0.215089204 0.855145689 0.051660907 0.047349812 0.431655146 0.155158755 0.069936174 0.102137627 0.159595368 0.129136234 0.081857838 0.090464316 0.333309032 0.277599742 0.023682391 0.070484165 0.06328237 0.136746352 0.116067038 0.095715261 0.436050953 0.204175961 0.0971978 0.108476451 0.296558091 0.176942321 0.065162521 0.040626123 0.166622416 0.112581683 0.595954477 1.961659878 0.133277539 0.209135204 0.069805145 0.546958185 0.136460397 0.042187117 0.400002273 0.071014553 0.297550868 0.063812655 0.036253895 0.122038065 0.212613933 0.064322666 Lysine 210.1436113 227.5196392 330.5789645 296.1786379 316.7814443 251.3293503 322.0786447 228.4805545 233.1499587 237.0917354 179.842806 273.972337 249.7778259 295.1704686 188.3498087 238.9142817 190.9856025 229.7675175 349.6387146 199.6597506 226.9830288 323.9933422 199.2679842 222.6482203 199.7806353 269.2737522 248.7264618 177.8911182 194.5554104 160.2468024 238.2032142 336.0535209 234.4913727 184.149722 264.5949944 191.9162013 212.5004346 234.3983927 193.6423397 209.8938921 220.8505287 212.5024286 187.2527364 183.9725194 241.4857731 246.0827194 176.4421888 169.5087107 184.2187235 113.6096934 244.4097582 197.0470283 293.4573774 255.072188 167.072565 259.117763 259.3013309 279.865213 297.475451 252.2409513 256.1513045 219.3732035 291.3904722 236.0858923 443.7497435 232.9683286 231.8414772 237.6622015 200.6745666 208.6905877 195.8703216 279.4603355 230.9182003 311.3913382 184.8491664 230.2767485 172.4069524 157.090127 267.0575781 239.733018 216.4096988 217.7155205 Histidine 74.75920322 94.35660277 115.5353386 87.37927675 101.698239 95.03066549 101.2856479 88.96542484 96.4595413 74.83834948 99.42111387 84.34841649 97.93411181 101.9586382 84.27762715 81.45313248 78.3733676 83.98979175 104.5135804 89.32175475 69.1577406 91.36587739 82.57755869 89.27558035 80.17112251 97.52466068 95.44022117 84.53523544 89.97262089 77.01448244 95.06932665 90.55228862 95.95475391 88.70729974 96.00044844 76.46860398 124.4910027 89.09855692 73.793009 85.23882561 79.12468549 87.61892841 73.49080456 74.16927689 82.91683871 97.34890375 65.37160512 62.32606548 63.7928676 55.48096902 75.86159287 85.52701965 79.03613117 79.31296624 68.18308467 73.19193469 84.18677636 84.09263274 108.0280546 83.40201153 127.1486909 69.34148855 90.9557693 71.53905199 107.7178081 93.2410314 104.8092901 83.06048926 74.80349721 71.32515638 82.87545583 91.15130673 83.02208663 97.0808285 79.9746712 79.28638737 84.62591714 63.66252361 105.9074747 86.66101803 73.81942066 89.30638736 Arginine 64.25705973 85.66016549 129.9166047 101.7057288 132.133281 73.99034383 77.28991906 79.10399614 81.64478774 52.96393548 79.87920655 72.88346128 55.52609634 99.99556928 63.10984416 26.52770229 87.24402238 112.021703 128.3731775 88.99235296 64.78759854 56.79203555 94.49576239 73.10981342 107.3988321 96.89426323 113.9577257 72.78055575 89.63649502 66.11046893 116.2915592 56.91673652 107.9351362 74.12765956 83.70681985 82.35535813 85.28166791 73.01228395 105.205822 83.36135242 70.61159408 96.31514464 89.1526743 95.65914903 41.51070982 108.4066968 62.34727477 75.16441491 98.46184959 64.35527705 112.755242 88.50719284 95.32329543 92.72869068 63.75578182 73.39862474 105.2270591 116.0362937 108.9981444 110.0993012 77.73616142 74.14205649 118.0395203 77.78723072 190.0056068 125.7491383 124.5320851 67.55806958 133.6819613 90.37499774 99.00266142 85.79286349 93.37014362 136.6865794 91.57618233 101.8251096 76.84529377 91.32085266 132.1100137 95.1303087 79.27032758 64.73321061 Ornithine 56.35298761 114.3493966 165.1591581 158.767556 122.4799764 217.2445535 221.1665461 184.707029 180.491867 177.8269124 123.0127468 129.4680073 117.8002777 123.8409435 169.3873774 148.710593 77.96280449 101.949241 156.1527564 67.66654772 151.356863 194.4345752 125.0374678 180.9943099 207.5772309 64.17692807 150.4000252 61.13838128 68.92412001 53.62031523 131.7658209 204.3004145 120.6619815 57.18549588 110.2880986 117.1462828 110.1181986 115.8819628 201.3027975 176.6088359 88.73310172 392.1483608 118.2236711 125.6301617 134.2231833 58.39666758 79.3821033 77.78919783 52.47136955 41.57000863 112.1380899 118.9397612 102.6727542 87.0723966 41.78478341 83.7580765 87.38148819 84.11234242 126.0603275 74.75158091 71.63767419 75.91009374 70.37659554 87.0521677 149.1839079 72.53611899 56.86076444 89.88758374 49.18941898 90.91118982 162.3894991 156.0881502 80.13536156 92.85509196 42.73139593 85.16812893 20.13599495 70.16671658 633.6612049 50.4317321 94.29972338 137.1355179 Glutamine 0 0.02391591 21.87952148 1.541412643 140.1007744 0 0.011560813 0.883391308 0 4.678027042 0.23022453 0 137.3985036 0.577015664 1.530660185 0.215958125 0 0 45.94528388 98.49262836 0.739008577 145.6402655 128.6744496 1.30242156 122.2720115 271.9395075 36.85114671 140.6279992 113.4577404 125.3829394 38.93678138 142.8844087 40.94823683 135.1962756 195.094851 134.381804 0.55514212 0.909577402 133.4442308 198.8535825 0 0.059521533 0 0.322676638 0 112.9385806 198.0400435 92.59595425 81.68519267 18.80474772 25.98857103 180.4578972 164.3958067 100.987484 73.96978482 113.6873685 170.5215431 36.12162261 41.27438433 202.208614 204.0965895 70.84838937 58.78353655 49.29053042 83.61667286 0.030338606 67.95972419 40.25350886 0 31.18451213 35.48373098 4.469875788 230.3943825 129.6928253 27.85451166 0 90.39716013 59.10179044 0 7.827441604 67.60893419 0.121558047 Glutamic acid 629.1305339 457.9633073 625.05267 483.2442872 350.5822922 533.4183047 665.6515723 546.7615577 545.4604804 472.7317477 503.3948181 402.7673745 316.7272086 478.0932452 456.1613722 403.1040705 368.3370729 369.0793621 658.2362073 317.3969813 399.4466816 478.6916263 474.7352089 468.4007415 367.294869 305.9337393 425.8160623 322.4066543 289.0142217 253.0981058 461.0697556 410.907311 414.8500277 283.942674 349.8184887 278.5649247 440.350859 409.1888948 238.6353574 316.877493 480.8360452 378.6029884 396.3154387 373.3877002 487.6674302 367.1741166 326.8790907 372.9139504 335.4486618 408.7508418 486.8388638 421.3649551 369.7477874 406.105897 333.0651121 339.3800849 335.1217339 435.3599817 622.562169 252.2118469 390.2095196 327.6173815 471.1290982 433.9492553 547.0604741 434.0186661 504.7098909 501.8159294 384.5936269 462.2507672 395.1463397 459.3113709 302.4267953 324.2668746 272.9450113 360.5759656 268.5870166 332.8737033 398.9892658 515.9750168 375.1776671 382.850848 Cystine 89.69411107 156.3310168 206.9184485 168.9081021 37.70010835 89.10584768 285.5560511 117.7886069 65.72183169 105.2481895 253.7315203 38.98076537 89.55150126 62.35518396 165.2188215 143.7121544 108.6505112 43.03727557 112.3024033 207.2696838 156.2681049 257.1296537 141.3197361 180.5673191 118.6851997 136.7048728 45.04156875 131.7723152 79.51733497 81.65872414 101.731328 198.907972 32.92711667 108.5101581 45.75022916 99.91137307 39.20773221 37.20277956 57.27441962 44.59994759 70.8413504 83.94932926 146.407531 55.9289546 122.2125253 44.55697696 86.26028553 261.3618467 54.57894367 130.5346998 94.85398032 100.4173038 52.76918928 74.02215564 73.62378706 38.08226155 128.5048318 207.2230852 77.35025892 64.27641928 55.47066295 51.92845335 295.4155688 153.1028898 232.7349891 111.4718147 68.02294044 232.5679012 166.4051991 54.50204633 73.08401021 85.65819464 67.23431946 199.3550691 91.13299099 118.0955114 37.00788342 151.2383628 179.3275483 51.02693304 78.60201942 134.1883637 Carnosine 0.067209633 0.071130502 0.046908552 0.027477218 0.052554532 0 0.130654762 0.019331979 0.064114289 0.033155061 0.060357128 0.070315419 0.040435015 0.017803132 0.037595149 0.054237689 0.069290857 0.050256624 0.056196128 0 0.011122397 0.048126155 0.047091915 0.069909425 0.134025198 0.019462085 0.031333866 0.041980914 0.086532383 0.123939531 0.077893241 0.111940129 0.070758241 0.046765937 0.024022814 0.03722207 0.096441697 0.098548506 0.110897212 0.038872934 0.032862515 0.035462852 0.051952216 0.056857514 0.022963239 0.081600436 0 0.027432548 0.037562028 0.09980432 0.033982601 0.039370598 0.055412975 0.046068383 0.03826246 0.039706937 0.079886251 0.037623294 0.116586429 0.044555823 0.027677073 0.054403309 0.079495999 0.061419013 0.077769385 0.078994354 0.052420413 0.043635486 0.076937056 0.029449653 0.135086936 0.128122538 0.046791776 0.040162306 0.082839373 0.00510104 0.034800688 0.048334606 0.238530716 0.06546079 0.052829287 0.104409145 Dimethylglycine 5.343947937 15.87939589 14.25925255 9.189170885 5.309413797 4.437071019 10.2615398 7.118921825 7.650853165 6.759179495 11.08798416 9.442493555 3.475014342 6.910126198 7.571689467 4.308862194 4.984191806 4.953909775 11.71501305 4.506271494 5.048642378 8.739751633 8.407710494 4.304371707 5.970166141 3.725730435 6.215951006 5.987453615 4.900007727 4.790062588 7.38724422 7.246830418 6.608616826 6.193732279 9.979296617 11.92615711 6.405983579 8.718901196 12.33682433 5.659027701 8.429176326 6.208056272 5.71398737 6.527388465 8.851490103 7.500033123 5.423889764 9.964503537 11.72834546 10.15668769 7.049801848 9.32212111 8.436455919 5.48221914 4.201430191 7.386553486 4.936675458 7.393479369 6.082174581 5.199979523 6.098628564 4.064028716 7.346762791 6.965950028 23.31798536 14.0858306 7.323099308 7.32652213 2.379987563 6.907855453 7.70763506 7.921695937 4.100381633 3.637500725 4.679946579 4.772432378 2.78036412 5.18712844 7.081234274 7.616446438 6.509787825 6.529166203 gamma-Aminobutyric acid 0 16.70240469 0 0 32.18673269 0 0 4.595980705 2.342115405 0 0 0 0.150288848 0 0 0 0 7.633843641 0 0 0 0 0 0 0 0 0 0 0.065851655 0 0 0 16.18985256 0 52.73236741 0 4.732575227 0 2.092644078 5.422665252 0 1.753761364 0 0 0 0 0 0 0 0 0 2.103099511 0 0.161604681 0 0 0 0 0 0 0 0 0 0 0 0 35.42371282 0 0 0 0 0 0 0 0 0 0 2.063135894 0 0 0 0 Serine 127.0508641 121.5086055 143.2856724 141.0053796 147.3090811 97.62602869 152.5585891 148.6014484 203.5717844 139.5420503 103.7120304 146.3754272 132.3171265 122.058536 94.06694076 122.7284179 126.0988123 151.0080967 125.8973345 127.1630152 89.80410086 166.4017851 119.6490036 158.5658033 133.2214572 160.0239875 124.0745039 126.9760885 134.1950676 126.4427252 139.2846803 173.9302407 154.1195809 125.4481811 199.5108724 135.8843905 158.78611 131.0153543 79.87877646 116.4314428 107.7503649 123.1091876 112.4042337 118.9098297 106.9410752 139.5453269 87.97998445 120.0619784 107.3199389 73.91192023 70.59511567 86.2953328 174.4039467 152.9419173 65.81452441 106.6699046 110.9763675 93.84475048 159.6113463 102.2183317 85.76388507 133.6617646 126.9284087 90.09839584 181.0619766 105.325288 124.994085 117.1659857 139.3302563 174.3641862 91.39497903 166.595374 142.7118859 156.6687071 163.3927222 91.17763587 107.4837771 93.54235447 122.5932981 100.1899438 95.40790767 189.8873646 Threonine 19.14400709 93.16553679 145.4665806 84.62181276 102.2333449 36.06917025 80.92539038 99.68775716 120.5914071 72.69791723 81.08505373 75.40544552 80.78803365 77.12752805 60.71945216 84.92870914 96.58836647 115.9204036 59.49722729 53.1299885 69.78621128 106.0468187 82.83332663 108.2533992 86.32958309 123.3029843 33.54562403 52.02720784 66.43517072 56.99368598 72.36433743 121.5708981 79.25535847 65.54815436 70.53867574 79.94005407 133.5415971 97.34081994 85.28505293 90.09528454 62.99645387 99.80723304 70.98390292 83.27683109 78.57548134 113.3463085 55.38925338 63.82359964 98.36656396 27.53336385 49.37067148 65.92420407 87.78933185 69.98546577 40.00070627 76.7014911 140.6284624 77.03974093 50.68716923 67.85319825 73.67415574 79.03319545 103.5825897 54.66206876 122.0638247 76.76226238 97.29087188 70.17675761 85.01603497 101.3452386 59.55486999 94.44199881 85.74648679 134.8368202 87.77140559 77.4757816 55.78369158 58.14188601 25.3200259 68.1807682 21.42403049 85.33932251 Homoserine 8.271123323 10.76536004 20.22581116 9.323205771 12.47319342 13.59823981 9.248893374 15.23410006 15.00673599 8.173398501 8.637789177 11.20980489 7.804667633 8.813827708 7.607631089 8.951698009 10.15274369 12.83248324 7.52708084 3.866922656 6.940781727 15.17826513 9.296139284 12.53448358 11.57960859 13.85430011 12.41606653 6.389478054 6.400427248 7.184892212 9.29805859 13.20519901 9.97399523 7.83232301 9.151982274 8.78360858 15.82846022 12.99887451 8.743324411 11.53041493 5.97089418 10.44952776 7.686088409 10.7181101 9.570931451 14.53870025 6.112585213 8.137141667 10.83882755 2.048817241 7.506305942 9.785829532 10.36824001 9.177455003 4.278820529 10.16785751 18.61158772 8.39649655 24.76721761 8.591992092 9.727585945 9.865104576 11.31185577 3.897479965 13.54553509 10.0004618 12.13204419 5.582597999 9.071596504 12.37952763 4.685187854 13.90923965 10.65465111 14.87816998 11.05900183 8.794478411 5.873843133 5.938175691 11.6682697 10.22365742 6.936585461 12.73508366 Creatine 14.05099379 48.92997443 90.62531809 95.20584508 89.87659715 18.15565345 28.65914669 29.80644763 31.60199034 51.4622159 28.18642382 59.61701016 100.7423481 77.50081739 31.75401538 64.7804806 82.59328171 65.54754976 83.48617249 43.73461708 41.06348632 21.42655783 18.37033415 33.7555372 17.74348078 48.88130107 35.86386281 36.44446585 51.56925333 40.80844398 60.5346397 23.51791426 58.40043868 46.1834756 71.89410943 52.80548613 29.80227003 74.19132399 23.11842006 22.49937307 18.92425044 24.27951333 48.82753688 55.90499812 105.7243895 114.326798 42.18688933 87.94884503 48.63385754 31.2937622 62.56670018 34.12499876 105.5141916 59.01973054 63.82452345 40.77469503 88.32934683 54.20454621 37.72512579 81.45955734 46.53513785 97.39888145 36.32037773 48.30930059 105.867751 29.85665436 70.57634575 40.1078416 67.50112068 40.07044112 52.02597679 27.21831501 64.51920888 130.2751533 43.94404506 32.92579476 70.04805725 55.78757382 16.96137971 28.88044395 34.68713928 26.10344904 Threonic acid 2.712206849 9.597219918 8.702204853 6.144323745 5.266925172 4.665504971 6.824020594 11.14944035 10.68240474 6.751875517 4.859250267 4.249890327 9.747097683 5.401324258 4.677339924 5.879441476 9.34902739 7.641343372 6.287473785 3.543791752 5.981391333 3.479701718 9.182120281 7.716188638 5.657805877 12.35136979 4.401208088 5.941640026 4.344101005 8.354667051 6.167068468 3.87820786 5.958927632 8.579929616 4.361301956 7.354894157 12.59755591 6.340378329 14.77766922 6.376323634 7.956413081 12.70178005 10.79204973 12.29357937 3.594439236 19.64758145 4.584417254 6.40926577 10.34871955 5.631167023 4.293335428 6.524925573 11.6064963 9.206048299 12.67662334 6.994388682 20.51792845 14.85899342 7.982788833 11.54972354 9.165130566 9.974351293 10.17376335 7.734336267 8.469678998 6.507916027 6.698258893 9.576465292 9.948633317 3.046721309 13.63454436 9.404318949 8.275823286 14.94626347 11.19195022 3.869097915 11.22012179 3.951468746 6.603396147 11.7745012 6.935503263 14.71154325 Hydroxypropionic acid 0 18.05080815 24.02314649 14.61487003 26.79777723 24.14050794 0 0 12.5494673 12.16342972 20.38089567 7.195809368 29.20757172 25.26030789 17.93849574 27.70670611 40.15372636 18.00651831 29.64240596 20.4469204 26.30759307 24.75297161 39.11612983 0 13.5853392 28.71565251 40.63758808 32.98663127 25.37522483 23.32293263 36.39309838 25.14936425 36.44209986 26.96247237 20.75705984 49.81566619 0 9.029183484 42.65771055 21.32496384 21.67875951 21.19190523 22.7080768 17.68094525 30.98915487 16.98855523 16.02686816 32.42579713 11.50106261 38.95797774 24.9050276 18.33423131 17.20421042 25.44059162 21.62325705 36.53820192 23.37313848 35.25184123 115.0577753 44.01513416 16.6056663 7.794770891 22.50446659 18.39147572 28.15774768 23.89433267 19.66898122 12.04411665 21.03675888 22.45568532 32.50843303 29.68711014 29.28992875 16.27108153 0 0 11.20868907 11.65630282 0 23.58599676 26.59681156 22.52391904 Gly-Pro 0.699763588 0.128349748 0.281204792 0.201354772 0.124754384 0.111639587 0.334485124 0.275095219 0.306202422 0.299497982 0.176990436 0.419624822 0.040449718 0.33944706 0.239976921 0.179190143 0.124251094 0.336239976 0.108475056 0.131738708 0.173309776 0.124966958 0.079506255 0.319253324 0.03710115 0.140681538 0.125461079 0.060004529 0.074548773 0 0.103421748 0.060331942 0.172465935 0.056452983 0.102408289 0.41729472 0.847399225 0.226339683 0.393044808 0.430551543 0.546334239 0.312988299 0.448624616 0.464170418 0.690986341 0.475091164 0.476598461 0.61177043 2.189447394 0.91379811 0.370807429 0.274151987 0.566465762 0.813088814 0.865085837 0.739377568 0.665524232 1.315956813 1.135722557 0.751042795 0.904224313 1.035220951 1.532956645 0.623988288 0.968391736 1.069763563 0.932574677 0.807566584 0.345545746 1.084591618 0.971139173 1.476250462 0.478288517 0.712755263 0.353074371 0.78613248 0.340241103 0.688481844 0.88592356 0.796225366 0.638922167 0.478491766 AMP 9.166816114 4.827509637 1.643088938 3.426143479 1.443346745 3.43295056 11.35436827 7.047602522 6.841977546 1.978193184 3.418110557 4.200988294 0.597637863 2.721495943 2.259551177 3.115584435 7.403088109 5.72215526 1.244381678 1.157892908 2.405300919 5.166347429 1.089776974 7.938828452 0.21574469 1.328985415 2.058963803 1.860882848 1.152637356 1.496870974 2.37283113 4.308710229 3.154156083 1.930369562 3.428763178 4.055539636 10.68830403 6.670384499 4.745082934 5.11535334 4.147227733 5.329030763 4.455991688 4.30705367 6.272512392 8.138948651 0 4.791954389 3.249695406 5.345942167 0.702138843 4.226051642 4.8992187 6.783811959 5.859526824 5.169331456 6.068787902 14.90847172 7.728216027 6.885466028 5.138621603 2.578804429 13.87563167 10.05910455 9.68787847 6.02999957 7.167214304 7.316608068 5.352279718 7.734890646 19.42503724 2.852913916 3.203697857 10.85039383 3.344792222 9.159434749 22.5299278 5.327524005 9.441909909 26.47973782 8.28033767 10.58125071 GMP 1.762786746 0.713620168 0.164941214 1.391491127 0.247445405 1.203679044 1.917254863 3.352676854 3.25239952 0.381208326 0.588791466 0.542658549 0.383236943 0.211535349 0.477495225 0.995275334 1.292839116 1.391415561 0.13176124 0.209313174 0.645639463 2.290453948 0.124868928 1.315499083 0.054041508 0.593259001 1.593056558 0.741189734 0.073472921 0.626552656 1.628972882 1.949736292 1.212576029 0.732539512 1.200668636 0.316477235 2.905097264 1.193873403 0.829711058 0.966506427 0.536571297 1.097424315 3.109318841 2.432108604 1.047291974 0.463550759 0 0.396995461 0.315831617 0.844779235 0.395964828 0.833200493 0.310960512 0.497895555 0.432602333 0.39959732 0.545448882 0.817404199 0.546104263 0.600175228 0.668797752 0.101108751 1.470253783 0.643960826 0.73822059 2.557123783 0.549903664 0.430299302 0.853375878 0.807465161 1.505772657 0.40399631 0.267939033 1.045775584 4.160370031 1.962117793 1.298229794 0.258686244 4.298709553 1.953391468 1.034905417 3.275553921 1H-Indole-3-acetamide 23.20061557 0 2.71327709 2.293925511 2.674035491 17.28696198 1.865378009 2.224483401 2.440184835 1.17296467 0 2.252334674 0 2.145942065 0.109128962 0.180821836 0 2.425939961 2.148481415 0.980928247 0 0.097693825 1.490511394 10.32129541 1.103096109 1.679032753 12.39614748 1.770836574 1.102164928 0.03049484 3.628243911 0 2.341588142 0.405043612 2.776316249 0 0.775317186 2.16936147 0.108216896 2.187224711 4.667803776 0 0 1.306487888 1.061449512 1.42061509 5.063229095 7.797391718 0 1.833726519 2.566270834 3.36983432 2.134353101 2.135787357 2.735448998 2.133847228 0 0 13.37164711 1.030964485 2.077705648 1.722661413 0 0 1.057976199 2.84826128 2.553468124 0 0.266828633 2.338846037 0.319448267 3.325011739 2.247782836 0 1.93856905 1.137733226 1.225599789 1.143120353 20.60505466 2.432336802 15.12144974 2.940210925 Lactic acid 3323.262775 2720.740243 2255.972542 2785.014071 1747.525829 2301.508672 3492.523781 3306.701621 3807.124907 2106.395562 2465.173733 2526.145972 1633.685259 2180.945627 2514.816491 2275.581483 1448.129647 3619.253165 1853.986939 1601.901661 1965.415332 2060.690886 1459.733297 3506.087303 1390.267091 1538.925281 1843.713837 1747.82051 1531.204859 1590.074493 1929.423027 1946.692673 1863.545176 1753.181821 2310.296573 1031.278608 2429.112574 1769.891231 1212.869562 1125.658216 1969.902288 1828.173809 2712.114079 2506.706583 2690.401227 1574.820394 722.2131916 1262.098004 886.5564558 1504.138824 2317.003158 2270.552846 1299.76636 1744.56717 1410.792888 1873.369537 1329.543958 1550.739083 1580.526864 2150.792707 2771.941418 1332.5736 1823.587034 1388.031009 1684.218339 2633.449267 1780.648339 1612.698803 1757.240414 1442.997599 1641.468508 1405.869273 1473.547694 1589.766923 3776.654611 2331.190239 1444.350819 1247.678871 3704.958143 1778.317902 1489.936198 3181.773996 Nicotinic acid 13.34765369 0.226886044 0.634649506 0.291559218 0.454488764 0.72722761 1.393024714 0.235196464 0.273111736 0.305386164 0.352700648 0.085291644 0.188523275 0.134914654 0.377898607 0.114522068 0.095533422 0.196619159 1.259187034 0 0 0.358642493 0 0.211677919 0.054210286 0.105005323 0.198283819 0 0 0.212778491 0.283101526 0.241774104 0.273467353 0.226595835 0.161697193 0 0.092087179 0.07821783 0.085665292 0.069337307 0.206145283 0.267618761 0.13656521 0.098794307 0.899242695 0.039979117 0.903051439 0 0.001254293 0.041844185 0 0.152716397 0 0.28690366 0.001574409 0.157600051 0.204405118 0.306869446 0 0 0.076540431 0 0.075378394 0.248846129 0.255674984 0.466544547 0.282144721 0.450588716 0.21620682 0.272854702 0.041626438 0.318157475 0.378909451 0.114029288 0.091441605 0.08423656 0 0.234661736 4.035225455 0.323099459 0 0.23049281 Methylcysteine 0 6.270080465 11.82644734 4.586091924 4.177006875 4.934653861 14.45008991 6.162872944 6.37060953 9.179966757 15.3543236 5.580875316 4.571485222 7.287200904 2.664032257 12.72477419 6.816288877 2.289355494 4.278317123 6.48600633 14.21892126 6.199750739 18.85489894 9.482797472 7.193848205 5.876122593 4.050260194 6.511468962 6.128270208 5.605502891 4.76730333 6.406826169 4.62433789 6.48191574 6.753321472 7.358142121 8.174730523 4.354995717 2.297382388 7.94548649 11.16712972 8.447255099 5.739822687 6.093242538 3.615633279 6.51180459 5.687688227 5.845252934 9.466129507 3.987821135 6.794353925 11.40661893 4.760023167 5.886588964 5.150858091 7.102865894 14.8706167 7.103423231 15.25504878 12.9424648 6.947837338 3.242126869 9.010712063 6.013744282 7.596580533 14.2603566 5.051320039 7.728745168 6.678961031 6.149220796 4.829462735 5.973519276 6.564010619 11.24163312 5.823818778 7.719420449 3.839725854 5.379919291 1.403034942 6.163426774 0.141311195 47.49857367 3-Aminobenzoic acid 2682.91794 31.15493792 70.91085351 79.11426725 29.56723826 201.8196806 174.2552566 39.51808996 15.42765363 32.84517621 79.50331721 15.37481355 23.07261617 14.509366 149.404134 55.15179345 61.47512154 10.90198077 235.941893 81.80468269 69.41550891 134.9622221 112.1827078 27.57539874 73.53762138 58.64813919 49.6422784 138.9867456 18.83410553 67.42314491 81.11365908 56.03839273 22.02495558 54.08278415 32.70071827 27.57461707 12.01310859 10.31691319 16.4298465 9.936349475 56.54659058 22.00255008 57.51607993 15.60661501 147.9853633 16.47089996 211.8568988 140.6137965 9.817869497 70.12584912 125.9781169 92.83707647 12.25525186 21.33725301 17.48164322 15.50754855 27.25318632 67.43997393 33.45893535 18.02531169 18.66200339 9.422126185 57.96801772 95.25030262 81.1770946 83.21833819 17.84621619 107.6876953 47.62672847 21.83895016 22.48714335 20.27488662 18.23352908 33.46308587 26.96979085 16.29964844 14.71560392 52.45563427 776.3291073 26.71202632 826.0572164 23.71252909 Tyrosine 34.18559367 62.76279911 69.20341353 95.00994262 99.07686711 66.92710629 93.22607933 72.70669943 85.92945295 69.11679454 69.43534225 93.21147054 67.08571496 96.66388698 69.75846258 64.06359289 64.85998095 67.86301944 107.2884033 66.23980595 98.70168384 115.7885036 81.30084357 56.00991178 81.7465146 71.83284891 107.7214443 46.52803358 69.63864411 40.39416743 110.9215404 109.5169716 123.566771 46.56541313 92.45772943 102.9859028 76.62849814 77.16259049 64.94070367 98.59278389 62.72630491 63.19534365 72.07264719 78.36727521 80.32645246 80.01820621 63.20219731 81.14078868 41.96080799 46.47580621 67.57214451 72.1762719 145.5241813 79.58930326 46.98889128 95.03526798 67.24972858 96.95157938 91.67876347 78.82930085 66.42941901 56.12048522 106.4387324 71.30661231 109.0032518 73.59130207 86.06464159 73.14773836 62.09389099 85.25941359 50.03402377 128.8005718 59.97540063 68.71988931 46.87760459 53.75089475 50.77022152 58.41371709 75.9028711 80.60885778 73.4055536 47.96832948 3,4-Dihydroxyhydrocinnamic acid 0.533990048 0.1015893 1.045527709 0.191288804 0.141510092 1.842630482 0.869038899 1.330896944 0.777043477 0.285897721 0.393658457 0.749958631 0.376315609 0.236282065 0.69467859 0.950665955 0.387377511 0.652755858 1.298395637 0.066483174 0.528283808 0.574438227 2.574494076 0.554040679 0.125963277 0.101759305 0.407018817 0.47060747 1.212135608 0.269218903 0.369333903 1.2222419 1.465905062 0.414176006 0.241753979 0.143992583 0.671832447 0.576684897 0.11218409 0.220176054 1.267947408 0.53232844 0.769200934 0.620955012 2.149976374 1.120608864 2.072831808 2.580204904 0.136437614 1.160966538 0.569739896 0.274643768 0 1.625293259 0.172238115 0.214093027 0.159604454 1.223486066 0.328519869 0.157042063 0.064215107 0.10375518 0.441633214 0.168876161 0.565485936 0.597604384 1.136561671 0.317138512 0.382617868 0.754432151 0.068806076 1.079324513 0.205327658 0.205599308 1.289179935 0.428415172 0.086633726 1.119279068 1.362616628 0 1.954149839 0.703657928 Asparagine 3.712059027 2.61764155 4.751139824 2.281526986 5.393256669 4.472391463 3.112666723 3.365331212 3.917687139 3.542092379 2.16840233 3.00365093 2.864350084 1.566454524 3.171245786 2.959212512 2.563765265 1.321755225 2.940081477 2.298527791 2.671775858 2.474689227 5.535688562 4.944933258 2.685368092 2.098934706 2.375133155 2.407609801 2.666936884 1.930102911 2.427445805 2.109197333 1.456785651 1.964635392 1.500655709 2.842342194 2.365105962 2.825428875 6.060430216 0.943179631 2.099134918 1.991031877 2.719733455 2.515565253 2.025101594 2.490491268 2.698274088 3.484947133 1.667501744 1.910413066 2.208583855 3.520536563 2.096346456 1.538058506 1.927563725 4.00100667 2.889624541 1.576297483 3.319813313 2.287575157 0.73258281 1.859554484 1.9330889 1.987212182 3.638797628 2.243462276 2.301913767 1.545837376 1.459985996 1.648639448 1.64698869 1.396879661 1.248150698 2.036778876 1.991022575 2.230690493 1.4082899 2.68346304 3.523462425 0.572562918 1.324173047 3.46880718 Phenylalanine 51.01602369 65.85819634 88.1814569 83.82794776 88.36772317 70.19941733 92.05818991 67.69146186 89.81826949 63.52066462 77.40555996 92.02139375 74.1488046 91.45902331 58.67551932 71.14758097 71.68510803 73.01019124 103.2241584 65.13456877 59.24741495 97.0374994 75.2643896 67.20407392 74.63173292 81.95018478 91.71152652 58.01558542 66.1201548 53.03704492 92.76095767 101.578914 106.1593876 59.25701791 96.57673342 81.68958582 77.43002008 77.42201543 64.80513315 94.45356281 57.68553131 92.20410151 65.82611635 76.48449875 80.2970249 79.79395055 52.10942976 81.14584583 47.77477843 46.8690163 68.02910412 71.61492372 103.1681603 80.07194994 55.74069324 88.87329895 83.35043518 81.97999487 89.30762548 85.57420036 75.70804378 64.3025425 85.44529507 56.45071258 106.7544335 73.92670538 83.25732931 68.61024974 66.71284247 62.90199816 63.17296658 119.7642434 66.76985766 80.70542592 56.697161 63.518239 59.93132502 57.37306277 84.47787795 80.68206 58.51428977 64.236761 Kynurenine 1.298526773 1.586855809 2.082164867 1.615998219 2.263203702 1.896107053 2.577216341 1.981225253 2.139745721 2.136639337 3.393569427 3.02925813 1.701961944 2.717984869 1.63156995 1.977467189 1.996311508 1.412635967 2.529447261 2.642055416 2.672802123 1.907055771 2.279077527 1.289044517 1.879268418 1.357471694 3.681761665 1.383387775 2.912950095 1.311347546 3.082229679 2.035937498 3.255460099 1.608576402 2.220136095 2.103504573 2.980856793 4.147244158 2.625929775 2.847095571 2.641743526 2.67472284 2.95467135 3.711737974 2.013985304 1.827092586 1.780585276 2.336620897 1.581405991 2.725351189 1.945603587 3.110655734 1.976602124 2.287805744 2.908112376 2.647522045 1.615412608 3.426092839 2.429792655 3.196804312 1.719287103 2.431886055 3.782584345 2.121566822 3.272226222 1.942181286 1.706145776 1.613441905 1.15141757 1.625347412 2.652080039 2.989390073 1.989617928 2.206574147 1.895979931 2.358431317 1.350211604 1.765399656 2.544692659 2.337589846 2.47844908 1.496056286 Aspartic acid 0.749026671 3.335433959 8.027929248 0 28.83846786 4.803301962 4.828970383 4.339689755 2.653860387 2.52517011 2.081712451 0 13.16545994 1.244648361 3.226482135 3.25183529 1.884545775 1.323143787 14.26408518 3.043173366 1.595182318 0 14.96431885 1.670578288 1.462836512 4.519577595 12.24980623 4.030586391 2.550733564 0.383549689 10.58289116 0 10.17584001 0.829945514 6.772369455 1.067361286 6.031987636 6.494013537 2.061427549 6.549662944 5.363048978 3.327121845 1.183550656 0.590428094 0 3.63286287 2.153123898 1.27545266 1.207218424 2.274845866 0.126980667 2.587153576 13.61118225 9.11237305 3.373853697 0 29.37640438 3.951427316 4.699707167 0 8.781666283 3.23434682 3.036419788 5.438692908 15.68125745 1.673885578 15.82929939 5.880015345 4.129365448 2.889471733 3.023068888 3.450751463 16.82886637 4.580429626 0.603189099 0 3.029648889 2.236653285 1.000311263 0 1.2417985 2.044303644 Aminoadipic acid 3.50711777 0 0 1.053977141 4.162272531 0 7.803618087 0 1.039354709 0 0 2.954756706 0.761413384 2.910055312 0 1.358422983 1.058439005 0.571921972 1.444782632 2.99002578 0 0.962757078 0 0 0 0 1.946928687 0.232263051 0 4.111437476 0 5.926522888 3.222005229 0 1.396508286 0 4.205577528 2.209398542 0.787950555 3.066875589 0 0.354409814 0 0 0 6.316362371 1.695268969 0 2.096049779 0 0 0 1.754592371 3.189462438 0 1.45065611 0 2.343115797 1.42887747 4.935395683 1.239180268 2.568323212 0.331509738 0 3.754859724 0.692639385 4.503315259 0 0 1.695324762 1.573756154 3.440816938 0.977290775 0 0 0 0 0.758402866 7.461058602 1.449216939 4.880687345 1.983104738 Glucaric acid 0.254324236 0.40804917 0.26660443 0.372386703 0.281750728 0.841404731 0.506368461 0.488376454 0.528538569 0.107642308 0.545468371 0.255765047 0.253041356 0.119064215 0.297759701 0.163917249 0.228018307 0.150382149 0.738071914 0.384984058 0.4893805 0.376673111 0.98176965 0.261503654 0.099304736 0.627420198 0.558301779 0.209607579 0.186462824 0.388958765 0.344880375 0.492791986 0.472427826 0.274147784 0.221327886 0.10105685 0.614388973 0.256227779 0.423797123 0.197990953 0.743722281 0.588711083 0.226640771 0.633728866 0.554011491 0.277684553 0.733536695 0.625920952 0.104551699 0.848586947 0.476915373 0.941538415 0.677443151 0.296940777 0.891619712 0.380849782 0.715968267 0.747088973 0.339338816 0.306895052 0.223705047 0.183166405 0.576135168 0.461831257 0.179748592 0.475871989 0.40486125 0.380600723 0.170027326 0.154808571 0.650844388 0.475653707 0.259638791 0.671892391 0.20571902 0.145150275 0.483778763 0.490067141 0.482123572 0.308866203 0.18647274 0.533099036 2-Hydroxy-3-methylbutyric acid 28.28191341 8.019452278 9.505256356 9.159649981 10.15982838 18.66459247 14.80112637 13.00705079 14.12439936 5.443666535 14.30661972 19.83997676 6.540571174 8.47780183 10.76138097 32.96532227 8.747739143 9.155364339 6.082371646 8.863147062 12.48214731 7.231031714 3.830984288 5.361140693 6.825712889 8.820075027 18.94429454 4.505296624 8.433507426 4.519454363 17.91500383 8.196079601 17.09046744 4.97593461 9.002886557 7.100285856 5.975240778 21.16246798 8.040546021 8.880476178 4.725184931 8.941641666 6.406921106 7.150934524 9.312507742 10.00126675 5.041903232 6.179018377 4.159369289 6.370581022 7.900523207 10.59431838 3.808749483 13.88072842 7.485667898 8.694328039 4.905380293 10.14506081 9.90270769 4.301699987 14.0465909 10.90946439 11.8869984 5.530104461 12.48207434 12.17956822 26.67781016 17.37013201 3.160427456 8.366266083 8.977947169 13.98074511 5.295225016 4.875273763 5.290037353 7.632379928 4.289805222 16.9178066 18.1164177 7.115580514 7.839097287 9.809782192 4-Hydroxybenzoic acid 0 0.034234288 0.044128611 0 0.043925262 0 0 0 0.028636581 0.014929514 0.032728517 0.008170058 0.010040504 0 0 0 0.068307441 0.05942606 0.006050911 0.013873801 0 0.037707374 0.035641506 0.017324932 0.008730533 0.008182032 0.084320106 0 0.04310376 0.006251551 0.018160619 0.079699434 0.020576495 0 0.032464548 0.024861903 0.036012527 0.105929359 0.045527612 0 0.030407102 0.027452081 0.004871404 0.030320935 0.00281758 0.053335228 0 0.035396962 0.034537756 0 0.024539107 0 0.01835193 0.003056044 0 0.048915368 0.036136023 0.02288276 0.031482805 0.022505561 0.000796362 0.025061303 0 0 0.023905618 0 0.011895285 0 0.04682836 0.010058785 0.074123894 0.013042922 0 0 0 0 0.033505381 0.012334347 0 0.013532653 0 0.050778778 ortho-Hydroxyphenylacetic acid 0.057948175 0.062219254 0.065645764 0.155107127 0.113825281 0.14120805 0.134917021 0.1067018 0.033885502 0.074437545 0.108087471 0.119749161 0.063656112 0.062707169 0.073613574 0.129981607 0.088056799 0.058622522 0.10680928 0.108551464 0.087763096 0.158626122 0.135620359 0.073126666 0.061557053 0.092687676 0.135820597 0.088369187 0.079679331 0.118513798 0.165499505 0.156814329 0.084049664 0.059630432 0.079898324 0.060276645 0.097354449 0.159405433 0.149058168 0.055358146 0.070061172 0.14849393 0.105628632 0.069558521 0.081757148 0.065152697 0.057768339 0.077075046 0.039629943 0.067654188 0.145674715 0.175993904 0.040791374 0.051693873 0.06991422 0.070654524 0.141671958 0.070810137 0.144808598 0.080142893 0.122161888 0.05700359 0.096926976 0.110272938 0.132739407 0.07291751 0.079607046 0.075566303 0.13564616 0.033920181 0.096531501 0.085225012 0.069296225 0.122116697 0.087652836 0.083802352 0.074238831 0.098068783 0.11440799 0.054063631 0.067738783 0.144800987 Hippuric acid 0.848134348 0.328596368 0.298726965 0.01412506 1.329420985 0.686868921 0.295958518 3.252067308 3.563749237 0.706175753 1.239138253 0.693832942 4.264980061 12.10758707 4.042173583 5.087793707 2.425734057 0.597488904 0.500380402 0.271009848 0.300838053 0.663822191 0.11550868 0.102201788 0.666918618 1.374822798 1.012560647 0.381806782 0.31426899 0.342431654 0.879545628 0.6914894 0.843221952 0.380343816 5.782676127 0.164816225 2.455281224 0.213142265 1.111174134 0.07127915 0.107144885 0.085900383 0.208736018 0.270483766 0.29373242 0 0.163650245 0.655832657 2.452960267 0.435864851 0.159809737 0.228756269 1.642751188 0.169332969 0.050675298 0.664358514 2.121878392 0.496746694 0.356862665 0.28211829 0.120819772 2.861240911 5.164590504 0.139461415 0.113017913 0.640707772 0.005188537 0.322745056 0.225407284 0.262670243 4.473343848 0.75096969 0.149174156 0.297566932 0.002339965 0.36628105 12.33704824 0.365214016 0.802498809 0.815795696 0.852821244 2.542232518 N-Acetylalanine 0.837076445 1.581555713 1.3574973 2.031152196 0.873832156 0.530066186 1.991782304 1.189668189 2.031485553 1.444852075 0.626492486 1.841671965 0.940194951 1.456546956 0.483980217 0.778869862 0.611349896 2.843956668 0.475544292 0.912861103 0.360976067 1.463913816 0.422991605 1.796880897 0.99791947 0.630694692 0.770961415 0.319754625 1.942109929 0.521907792 1.106078159 2.231041479 2.124072216 0.759689931 1.373685929 0.18540307 3.180144419 3.486553264 1.220356377 1.07426278 0.544528203 3.458599254 1.649409566 2.841947159 0.543725342 1.559036865 0 0.171213231 1.439179773 0.086707981 0 0.290528232 1.496988307 1.506246297 1.497064371 1.37426969 0.783567161 0.552609613 0.66966135 1.141307431 2.044203167 1.309863864 0.505504435 0.237145312 0.467748207 1.627952563 0.881317313 0.293226804 0.885080173 1.114533549 1.735285627 2.03827231 0.29430423 0.616725084 4.299403927 2.44494508 1.633314086 0.358775773 3.351509008 1.536126781 0 3.761820529 Malic acid 13.01805433 3.623051521 8.406816366 15.38351311 13.79872514 8.870152669 20.25485656 25.4990709 19.13332039 3.375914584 10.6070369 22.37974001 14.39282001 6.547617226 6.566365318 9.022734379 11.35238185 30.28452305 6.06828281 16.00974712 6.679340218 13.01711374 6.822151565 47.78698443 0.812897338 4.481818296 20.74108808 9.874892861 11.73334565 9.33514087 22.98218511 13.12266605 20.60796411 6.642787943 22.92653772 0 15.95875392 9.245312983 2.387036886 3.98548935 6.808892866 7.198890584 14.82207145 18.01505948 6.497118107 6.755401988 7.324770915 1.979469304 2.887708524 1.562344075 12.23814905 5.975751855 5.060938755 71.28857373 3.371988723 15.23977225 11.54734648 0.692774897 2.231797086 2.719935984 2.264337836 5.828356264 7.851195073 12.71290757 26.49620796 71.19182047 12.88812554 2.124871768 28.9000275 15.89902275 7.628209433 15.19004853 1.505682289 1.078947625 95.03766853 17.23281057 0.461571725 10.39702476 88.3556342 1.591063847 11.13684636 33.95615856 N-Acetylaspartic acid 0.363003838 0.29942559 0.508823685 0.354011368 0.227957363 0.479536721 0.379229877 0.455709157 0.29358319 0.504235094 0.360250328 0.426330505 0.424230739 0.165906232 0.44143009 0.425959003 0.412111107 0.287102114 0.382788558 0.496531966 0.49126026 0.43579201 0.425175235 0.55211524 0.365047246 0.308515329 0.464427723 0.441801005 0.602956044 0.392150121 0.436464606 0.488975424 0.208064332 0.392975232 0.257506864 0.37850759 0.516117324 0.776503435 0.388192551 0.179057945 0.430324635 0.458297409 0.380369778 0.495236041 0.479012537 0.56279857 0.465498949 0.375424057 0.421043748 0.531055514 0.449328992 0.4151377 0.32897951 0.375544298 0.45118194 0.66910591 0.683874501 0.393516582 0.587141065 0.38539509 0.252035205 0.498369373 0.318905667 0.356346813 0.568832914 0.428831695 0.246459504 0.36629317 0.371929748 0.389155787 0.442301858 0.216564877 0.189383297 0.33870191 0.430459291 0.592352859 0.305862327 0.593475462 0.518561791 0.217337635 0.361279607 0.383336098 2-Methylbutanoic acid 2.038638659 1.413973534 4.053142899 2.11375511 3.041987879 3.812739323 2.037206391 1.429964233 1.115367373 1.216104097 0.969703182 0.523632889 3.931559484 1.853641232 0.865466401 3.370664349 1.448035037 2.532169722 5.937225708 1.674548423 1.815642849 0.698717821 4.055813111 0.80998432 1.112166058 4.388159727 4.562603488 1.591248744 1.374993224 2.691150941 5.122672723 1.216520506 3.558034391 1.911271591 2.273843296 1.073160115 3.729675106 2.812182502 0.363018314 0.523997791 6.187959113 3.30919916 1.512766994 2.03573166 0.834601044 3.716139368 1.024201945 3.886595404 1.750251689 3.234767805 0.819314285 0.683473394 2.363174024 3.723505043 1.756730033 0.36178465 4.598991827 4.475388465 2.480138902 0.390404186 4.094195431 1.683500014 1.449157256 2.107005229 5.636019607 6.000470038 3.02307007 6.304811387 1.066277416 1.412757551 3.095915283 1.914984346 1.295007813 0.992301431 0.841262016 1.306190532 2.064571781 0.918692435 1.744890211 1.507584547 1.791868346 0.95194409 Benzoic acid 4.25123914 1.479007031 5.261616533 3.093858836 1.895612036 2.710383002 6.400592583 3.524988606 3.206729001 4.048157665 0.937509651 1.959801564 5.550729486 3.046634872 3.869696188 1.599298618 0.96899103 2.596849626 8.42341084 6.797276925 5.444344672 0.997745828 8.317722501 1.562499979 4.559986163 5.358699188 6.953934902 0.578231218 6.374814573 0.444398809 6.152045294 1.762272746 4.509831163 0.524734077 2.005055341 0.034841606 2.866748388 1.97750802 0.938388699 2.905921531 4.519207885 19.47383264 0.706628138 1.109891954 0.879989774 3.415061609 11.51910184 10.9397498 6.199702992 16.24648363 6.486564465 0.605935458 6.755909364 1.68143902 7.574950784 1.214508733 13.38520141 3.762522958 2.265692937 0.349643773 5.901261256 2.456996924 2.120901182 0.891020984 11.82005148 2.189557775 4.863327604 2.266529741 3.426722552 1.62007176 2.230073433 3.336542524 1.350752018 0.64515486 0.62747494 0.983687076 1.157219356 5.848388402 2.349616566 1.023810921 1.234984023 5.476071489 Phenylacetic acid 8.526090576 0.81949858 1.481500988 1.232030074 5.23586879 4.339991546 3.60390064 4.126340981 3.48533584 0.57774179 2.042044536 2.165466258 4.594753352 7.509363997 1.990409181 1.684046055 2.383380468 2.187819527 2.435074469 0.697792952 2.148088219 0.866602135 1.296101132 1.611785737 1.79507168 4.515378691 2.076176499 2.59822251 1.340144847 3.442613015 1.343558161 1.63086547 1.985935842 2.825597989 4.79890382 1.007494081 2.908826816 2.849211999 3.218808052 1.894520456 3.548251751 3.249380268 1.351094247 2.532840367 1.802281637 3.821877797 0.876855154 5.38790333 6.305092234 4.954271203 1.892527071 1.378305446 5.064226271 1.921728256 1.688299766 1.236297517 2.603905283 2.353082926 2.815801337 1.238096036 1.432362341 4.906144465 2.415466671 1.609380786 1.696272986 3.254585743 2.19589344 1.182118317 3.215005325 1.067932767 3.025430698 2.87498433 3.477554929 2.164160675 1.723683955 3.587812289 1.853967834 1.844986806 5.924935529 1.576381492 5.673143997 3.349574873 Indoleacetic acid 1.433459214 0.450695247 1.433640008 1.506679319 2.277275164 1.640065364 1.030404191 0.951309631 1.172894155 0.197444801 0.758743684 1.320391427 0.322256043 2.441697934 1.270015247 1.924617852 0.512108145 0.763486869 2.373610427 0.988186082 6.164181499 1.684852082 2.09566497 0.198454561 2.270222398 0.433561655 1.647759899 0.757004616 0.978592161 0.689718537 1.486231678 1.802623635 1.486988289 0.753957115 1.168826097 0.698164547 0.760720471 1.62251511 4.544130619 5.808395463 2.266823588 1.485128575 1.870595944 2.064561928 1.391698487 11.94521833 2.830367333 3.079192134 0.50251396 0.475066055 0.813241005 2.539765256 1.306490883 1.273191529 1.859083984 3.572346126 0.814798975 1.593480522 1.479992111 0.947434378 1.768075553 1.180962482 1.86912024 2.063857761 1.359271507 0.377133129 1.166265648 0.965270829 1.399024571 0.583049382 2.006290556 2.354015892 1.554793027 3.912768418 1.389662421 0.74252052 1.416557563 1.325055481 10.72312022 0.967772343 1.566517336 2.224501408 Fumaric acid 2.299318096 0.94262739 0.942098872 2.731793879 0.459709911 1.610309347 3.099848635 3.542409605 3.181278315 0.456274753 0.678935303 3.423932719 0.783271807 0.778696469 0.88110986 1.641936899 1.994074228 6.327217045 0.16295638 0.978623184 0.549852227 2.511781975 0.443848204 8.267409779 0 0.994844989 4.938042987 1.458075203 1.028917428 1.475307104 4.082259157 3.014190477 4.023994332 1.814837488 2.612534422 0 3.172747451 1.675384835 1.112938619 0.616051992 1.569840911 1.278506085 2.219479061 2.869089081 0.862737363 0.902184517 0 0.776611115 0.567711427 1.559703965 2.061311791 0.392091294 0.761053283 5.513015562 1.351550431 1.949341368 1.413679365 1.747986987 2.019097247 0.953038167 1.840701068 0.701630828 2.257843627 1.327728458 0.905236379 16.30992476 1.916785875 1.230973969 5.515131656 1.843428248 4.018795737 1.638158129 0.362588738 1.141307853 20.16160113 3.583718513 1.733987383 0.591084683 17.58818713 3.355067706 1.95559497 6.750356928 cis-/trans-Aconitic acid 136.77659 110.990344 100.500981 104.74086 87.01446493 118.6594844 89.18330911 95.05040327 89.69424739 84.33127108 102.838292 98.30712773 106.1427065 108.6760744 122.4278925 89.29259418 91.18750752 90.52038754 110.5891688 112.3130912 81.91460455 118.2496346 131.7573568 106.1546409 81.68804281 98.49678924 126.7542078 111.210947 106.0608978 101.9433084 134.986518 120.8277952 97.30972807 111.9060376 120.6715843 91.27055033 95.1668318 151.6003323 104.6219169 69.5119385 121.9342615 87.0080592 82.59750047 104.9046365 124.0524991 157.3479047 80.93165396 91.01837827 117.3575952 110.7482773 92.82989491 107.8647752 103.0974788 114.1375105 121.1268913 116.8890672 112.2731753 131.9039884 138.6612813 91.51899303 114.7348648 130.6155475 117.25793 77.01789216 99.35234679 93.08683026 130.603315 106.3937929 97.20022707 102.6215812 101.0514761 135.0909368 95.39584767 113.5731923 152.8362493 106.9833776 97.11712778 85.96000865 116.6810737 76.59913237 99.31676452 130.5256285 3-Indolepropionic acid 1.843628725 0.737519817 0.326389113 0.181793446 1.055530457 0.743412817 0.73558955 10.90366759 8.815786292 0.163300353 0.498340451 0.232355159 2.284018021 0.429735756 0.450968894 0.31203587 0.660311138 1.648860616 0.230627381 1.453213416 1.009979306 0.656253287 0.119855513 0.725795193 1.142351015 0.708851665 1.222746027 71.77297135 1.255673739 71.31744923 1.112339477 0.630663211 0.846663794 72.2477116 0.620773509 0.146578157 0.115780312 0.147567026 0.131114412 0.055515263 0.404290095 0.118561395 0.24011505 0.22444717 0.927157441 0.124672778 0.126008717 0.661902922 0.41732991 1.652307255 0.147099699 0.19761984 0.474614142 0.260151347 0.119506743 0.072796901 0.610920307 5.095327331 0.455706072 1.743470128 0.056986306 0.440591905 0.126603692 0.30498899 0.859007491 0.622586832 0.058883741 0.196328798 1.25107607 0.060406161 1.011344476 0.328288359 0.150377056 0.232405545 0.137362953 2.133474558 0.119737672 0.197272349 3.29741194 1.736572338 0.407642154 4.674522333 4-Hydroxyphenylpyruvic acid 0.450482247 0.681750156 0.718363793 0.859629826 1.17139012 0.393741716 1.288261481 1.358405872 1.365447026 0.77068149 0.763899006 0.692758417 1.19673065 0.707288569 0.751720807 0.864864579 0.735389055 0.381001747 2.037698012 0.796827697 1.267836391 1.212897524 1.43654463 0.801435865 1.015368562 0.693962044 0.713060815 0.551716034 0.667263737 0.637185579 1.209255868 1.414559259 1.247433199 0.639681382 1.120564684 0.857193011 0.688651241 0.514787662 0.589845062 0.374108377 0.80751809 0.622622259 0.819741157 0.643888572 1.460989702 0.526393469 1.069627635 0.840323931 0.491025752 0.626135441 0.896436749 1.3330332 0.631407012 0.68053277 0.473030931 0.678784186 0.74927075 1.046283815 0.63050649 0.776753383 0.453268908 0.259647693 1.337687007 0.78513384 0.917534268 1.053162058 0.633425608 0.94219449 0.75059304 0.650745072 0.653996659 0.859682356 0.303628755 0.785403454 0.600399997 0.732070554 0.472335821 0.571700519 0.883144403 0.890573643 0.462987475 1.173938688 Azelaic acid 0.227030892 0.040238809 0.772015485 0.17304417 1.246675971 0.845787069 0.600131171 0.155825458 0.189521237 0.210249569 2.701951607 0.363582129 1.151097462 0.198695009 0.732060287 0.502495123 0.242972988 0.490644428 2.165551791 0.250417403 0.222611965 0.186298122 0.726694584 0.243968177 0.184534439 0.501349514 1.832619423 0.437998049 0.31494779 0.323765468 1.909894605 0.719178515 1.775940349 0.428241747 0.415001843 0.356587786 0.809374384 0.347475619 0.280926566 0.209161996 1.070119197 0.497564124 1.192301422 1.366666265 1.594477512 0.580020865 0.432866521 0.296209462 0.100963357 0.35845627 0.392433021 0.442126235 0.345506819 0.953765986 0.301648483 1.311788389 0.584486459 0.319837448 0.276644087 0.077961343 0.476712327 0.006386209 0.432040666 0.413298995 0.422328507 0.590231635 0.532744328 0.986851352 0.122522304 0.191538451 0.486886951 0.169961519 0.157655454 0.200711294 0.149365223 0.042076065 0.063172608 0.753656689 0.344515446 0.393498075 0.21837418 0.110818809 Ketoisovaleric acid 27.5727304 27.57882538 9.497799145 44.47280689 0.577153893 20.49952046 78.11632561 64.14809248 58.99819915 11.86161853 27.75328332 20.99303595 4.032892151 14.29542654 21.23856797 6.977829888 13.52920141 8.346818307 0.602613577 17.4126469 9.973692891 29.71641984 4.214933665 17.85713069 17.79705272 7.793502387 4.112642248 7.05529425 17.8232415 5.415986737 4.079556918 25.82442745 3.025177352 5.103331944 17.48428932 24.5677344 7.814761983 7.646751172 14.3005359 22.13959463 0.798698089 17.11708404 27.15116195 32.73092356 40.07293892 21.14328648 22.95041194 27.01598531 14.58609865 6.180194633 15.66238423 22.62536833 11.86501893 2.814869094 19.53251891 26.39427275 5.363682987 10.54874246 16.71164441 20.06766327 9.524975305 27.27723217 43.36931037 19.03630821 11.25232905 14.7523611 10.189828 2.634274078 20.2693877 13.31180759 9.523958874 27.8223504 19.10272561 22.10086305 17.76941058 46.83712827 10.86863814 32.35935493 100.9385892 15.73868754 28.84133942 80.52518446 Ketoleucine 65.17465313 89.42934266 26.65424928 85.46815384 1.089311335 50.73412284 203.1454093 156.5682901 163.5669477 28.94354174 64.59424845 52.07203558 19.97478687 59.87234429 42.09020332 26.94245404 51.02386231 26.62552232 0.01562177 47.50551038 18.30096514 104.8930043 4.803971331 47.19247139 62.38786763 23.97214859 4.477924529 19.16025217 53.9775023 18.21678529 4.252621838 116.1111167 4.059379893 18.86036756 73.4394271 71.08149969 19.56149964 19.21846839 48.01000504 84.7370964 0.100068574 47.87223799 60.85546326 70.01623577 96.1194776 53.0344137 38.54040499 57.32998978 27.31691602 4.0244385 35.79006243 56.48069551 37.0680258 2.577494079 21.6297024 78.89730037 6.384595949 14.52323308 37.18778063 70.3865879 26.85678185 57.32509101 131.2666499 43.49472168 23.06214039 29.82877645 28.06932822 3.496356668 69.44040297 24.07705623 26.73503627 78.32189526 38.33265218 70.20321792 55.45705946 137.9010705 40.78124106 62.12884328 213.4677282 58.75586736 66.67255931 200.3778014 3-Methyl-2-oxovaleric acid 69.92083717 51.89582078 49.05453932 87.72229154 14.97734113 72.91436481 125.4978464 117.453629 113.1765146 36.58032969 54.84673338 38.50492807 31.52381931 46.2569814 42.37229615 23.91388358 52.86386586 34.03366322 6.043451565 49.97475532 24.21393572 86.18017466 26.35129681 44.44984632 47.0102454 48.23814935 34.30178635 39.98593228 46.30777239 31.68323627 37.1139495 70.17277634 24.14583829 35.09120836 51.78425306 57.36780147 24.9008299 33.52882876 42.45538208 52.18743322 10.59978351 53.10555626 56.13276912 71.27891523 89.26180404 61.79225687 48.11695231 61.37471063 20.44713742 26.54467068 35.40499541 62.17943866 43.33995217 18.98752662 32.38731834 46.31258924 30.1529558 25.760151 57.62430549 44.22777678 39.55996324 45.67310263 86.32001622 43.5977331 48.05674276 59.64394643 39.22138689 23.47486546 45.77725077 25.48172231 34.91907465 69.2267971 36.07429134 52.38573858 48.21426756 83.5802095 32.90494995 49.79139521 170.1938634 47.98713495 71.21050298 88.46542993 Phenylpyruvic acid 0.011261448 0.060933233 0 0.062061271 0.104628389 0.011526571 0.461366157 0.534751668 0.639263129 0 0.084855598 0.098887137 0 0.084553427 0 0.027966032 0 0.054641894 0.116282065 0 0 0.034717855 0 0.05146418 0 0 0 0 0 0 0.019447913 0.061912228 0.07085205 0 0.09190394 0 0 0.021428954 0 0.086013087 0 0.00339639 0.036028992 0.037217084 0.217324324 0 0 0 0 0 0 0.089000002 0.061978903 0.07148748 0 0.131371897 0 0 0 0.01249655 0.054671702 0 0.087124684 0.000108249 0 0 0.062513969 0 0.085553195 0.032683315 0 0.124347244 0.028510505 0.015384613 0 0.398082039 0 0 0.606501469 0.106046407 0 0.956705304 Methylmalonic acid 16.20886257 7.191165935 10.01543495 7.825173788 4.217593767 11.31868617 4.488540636 5.286238221 5.113373562 9.471886123 6.244329442 7.262851121 4.407842473 7.061937655 5.983085996 10.61409087 6.397412071 11.72041949 7.890964055 5.466511505 7.214707383 3.950787494 4.69350847 5.453757819 3.801581387 3.351067094 6.876125446 6.529188345 5.808110643 6.112665632 6.318899963 4.250458507 5.482295342 6.623076504 7.526282285 2.64174594 8.620869329 10.08091419 4.477217839 2.868625536 12.09574896 6.534177084 7.430336919 9.509035582 6.356587256 5.543556204 1.630218478 3.780396184 4.297249403 9.021787753 7.273383041 3.481779421 1.980067452 5.048163493 3.208457189 2.906847572 3.041224298 4.189025476 7.744946234 2.466360261 3.814859081 3.426036314 2.717156098 3.795751002 5.594774692 3.929143783 6.564903948 5.459845903 4.13595435 5.578570999 6.551328116 6.635291942 1.545472032 1.393585294 3.381678717 6.915846082 2.570145248 2.362783466 4.837147953 7.768243352 6.809551848 3.630839879 Glycine 288.8084137 349.4916526 322.3398985 311.6216975 329.9963713 284.7708748 420.0810566 436.5980354 468.5683538 536.3440739 264.8004822 466.4852843 292.5061507 196.4506671 321.8524909 460.2943725 231.7566695 315.4876419 309.8768892 284.4505264 328.5710173 331.2703879 343.4169044 393.1381873 276.5499642 338.6492769 240.2056377 276.0683753 282.784611 249.2612565 248.2939558 359.1198917 243.2635203 305.6696289 227.3859904 239.4626265 343.3355964 249.3984121 188.3069117 238.1425493 241.7470936 297.5424749 246.7946852 264.6040646 281.6620331 317.6673083 1233.19553 267.7451051 223.1686038 169.4261342 219.1250527 227.2585255 371.1836442 293.7001412 190.8022539 258.424721 305.833074 198.5951306 369.3096054 247.5953527 200.9725342 297.3800478 356.0702267 226.7939506 430.9447058 202.8475613 269.4726402 286.4039359 324.7476118 2247.913699 268.0776449 466.0584649 329.5248805 305.2969215 315.9614727 691.0760616 223.7747666 329.6145316 280.5480179 268.4019574 188.1641769 412.5041535 Guanidoacetic acid 7.722204275 3.782313191 3.615794508 4.766910683 2.78129559 6.902518115 6.629747565 5.410064542 4.177899802 3.37785639 4.97759413 3.134652709 2.794998544 2.15315603 4.520116422 4.787862667 3.471461964 2.559505793 5.74214411 2.978280987 5.53888383 5.456706406 5.500827068 3.364165268 2.869052352 3.933797245 6.248524378 5.498578088 2.437095422 4.946972532 5.082326153 5.075004295 3.742489801 5.379283173 2.327324121 2.556210267 4.76577465 2.51772416 2.377287858 2.200695418 4.203780558 2.260138914 3.649667026 2.923211526 4.599834677 3.480853326 3.037265107 3.944558335 2.490898877 3.805398441 4.501155479 3.625362586 2.456051665 3.26980267 3.222732047 4.584746161 2.703490738 3.420321792 7.937940379 3.240867842 4.079097277 2.937697468 4.929552446 5.129762531 6.921412518 6.341257479 4.266158582 4.964018483 4.922965588 2.985285923 2.440314183 3.382806797 3.45872513 3.374051244 3.317449157 5.67176019 3.999646229 5.249612957 2.766998235 3.630830411 3.439375495 5.015037066 Gluconolactone 2.575985291 3.427350107 3.286142554 3.098401633 2.153307791 2.108223368 4.026669619 2.353327404 2.326498251 2.707535267 3.421598226 2.66028596 3.528317359 2.233360137 3.400968591 3.240820024 3.576237309 2.455909246 5.072979445 3.271725861 3.037411814 4.382329115 5.793040299 3.703564848 2.833936274 2.540852518 1.880362767 3.103762299 2.308610195 2.955006268 2.355490127 4.161839321 1.927791803 3.366175217 2.781938769 3.06995034 2.870799084 7.448598427 4.562106682 2.085152679 3.272181295 3.205399217 4.348579512 3.463335318 3.300821566 3.099518816 2.988484932 9.149454306 2.972153976 3.916521026 3.417956133 5.375165221 4.838606915 3.082530004 3.477370614 4.575564969 3.318114774 4.251073458 2.345496345 2.491543969 2.58633199 3.456621155 4.387310086 4.032446106 3.745152958 2.493159431 2.916117836 2.963570595 2.561517674 2.596007933 4.122136377 2.652943319 2.737059716 3.941376292 2.21577931 2.982892105 2.372982977 2.778706131 3.542720628 1.914711305 2.390244935 3.032510196 Glycolic acid 28.43630296 14.91247649 18.06010175 17.17385984 12.97305619 20.24501217 21.70256836 14.84233266 6.611603685 12.63704314 15.248791 7.94632509 13.62273565 4.636855054 22.49923734 15.08379883 28.45153873 7.47193373 26.71768697 20.29762328 17.91914338 19.16448319 41.59889819 22.29266843 23.67581947 24.20024335 12.74642085 21.31098087 13.30868491 17.26521861 15.27421547 12.98989902 5.865254647 15.92725754 7.394914729 9.386360981 9.164894532 9.200467677 15.06858594 4.555166414 15.74963076 10.33913055 17.44123392 13.24398294 25.33276082 18.68428313 41.60746126 28.82223052 7.727893213 16.8646837 26.81682589 33.09539317 6.551919186 8.583079438 9.128321986 8.404192276 14.12587366 16.74765598 11.20651419 7.097848904 7.017469208 18.81251675 21.64307696 19.72242844 22.80212037 19.51255453 5.641207507 22.25077432 14.22809527 5.672634764 20.77127332 7.033628979 7.740468151 15.3659881 8.646887632 10.235294 13.18070241 15.36855506 27.21243063 8.187421925 27.57363667 12.51319011 2S-Aminobutyric acid 33.40959885 35.86560552 30.51614176 57.66719338 26.65657341 27.87363474 20.36014021 27.19944366 21.98285713 16.34100288 24.68807416 39.80169396 31.92479724 13.06163798 20.79626393 38.51977388 32.24551143 34.39938759 49.68989566 22.07818035 19.6067151 36.51309548 27.57030364 22.04413565 16.45390663 19.60007499 25.3531017 23.60705726 15.14695416 18.70540737 24.47303569 28.67604858 17.1486269 19.458056 40.75035667 24.65639347 25.01820682 30.35831216 18.58919013 23.60772955 23.71291639 25.07734995 22.17945891 18.11977662 48.6342642 28.42848002 69.06982555 47.2833609 32.37768296 11.03341049 22.40255612 20.33983073 33.77611898 19.60907395 16.71939522 49.20213784 38.9621758 36.61124255 35.86424333 18.98169182 17.05417668 68.77607837 37.70153075 38.36061893 51.66673232 25.62927115 29.37538861 29.57452049 36.7839419 35.00815638 17.36969219 22.86052349 24.91122507 26.10516939 19.35465108 22.26838098 23.99110199 27.76775792 32.48692845 9.168721704 35.79290885 21.32884827 Glyceric acid 7.08563022 10.67381957 11.38577977 9.698539149 5.772397028 7.711146131 12.33413003 11.6782477 8.926600286 7.073175221 5.684938696 3.831572711 12.32963403 4.371885095 7.333119686 7.058237877 9.739258057 8.116877081 10.89842149 4.667300617 6.324987532 6.125916539 15.85892128 9.168046752 6.423438953 19.01774435 6.438284946 11.5137678 4.224653889 10.78110946 7.519063413 5.600306899 4.605249929 11.95859116 4.487461412 5.767013631 10.12711768 5.199645112 10.76570135 4.19208906 9.6355387 10.10567335 12.8371283 11.10239706 5.85893488 11.59820735 6.777963328 10.10545996 6.374591224 5.442536342 6.938974897 7.828244687 8.380115558 7.715022786 8.377527021 6.80563064 10.89771881 14.12040424 8.76625287 8.080947115 6.471128933 8.363400066 10.57308954 8.520142713 9.512172539 8.362276986 4.68609004 10.81753614 9.762663542 3.341747307 9.974958898 7.839762415 5.239353109 10.89218105 12.93664015 4.114171912 7.565153869 4.342838016 13.61915559 8.711603023 8.912482461 12.93978988 Proline 125.9576124 207.9043817 353.8554791 152.8993 176.7881764 252.7813094 213.2102714 216.6145331 191.4365589 217.6629601 219.2906302 177.7790763 137.4198388 171.3233677 166.8257409 292.1647512 176.0042821 140.318146 190.1789854 193.5796397 136.9247214 230.1940311 273.074632 198.7709098 367.933986 224.3294407 257.5856296 171.310601 207.4460504 154.1631392 235.7055167 215.199482 203.7518141 174.9535929 151.7844643 311.9323339 164.373821 156.3229589 251.9594504 280.4825354 137.9814574 210.3518007 180.824713 178.27064 137.7105126 161.4740103 182.7896702 263.4606429 134.6474643 178.5177327 197.8479357 248.1332493 212.6287587 285.21362 99.99047935 155.8800867 121.664163 162.858978 208.6092322 148.8643348 145.2621937 133.7374866 244.4109756 179.097564 276.8436938 169.1128215 185.0681191 266.5497203 107.2785044 175.4390842 324.6393127 172.5846385 117.6801177 239.1393697 135.6374244 174.6345171 119.7695943 224.9863217 277.8786926 117.7026014 96.03368022 271.7108639 N-Acetylglycine 10.2199817 3.557851328 0 3.682318627 2.527555336 2.756481342 3.585066344 10.58786792 8.11732116 6.977932964 10.52708645 9.177945777 3.275185513 1.632122109 10.41787119 12.05850294 2.815446626 2.486384414 3.448850437 2.978398537 8.720750573 13.65923944 10.35041769 3.29501784 2.777864307 1.983150399 3.105143694 9.092592261 8.60206227 2.72199922 3.644016659 4.451250002 2.523311944 8.981382181 10.54458466 3.214616407 11.50203685 14.06005677 9.719952895 1.960202719 12.33858566 10.62717373 3.643918268 10.95659091 11.09370296 11.78891939 8.309634484 5.522632275 8.67959229 7.803508127 3.207236487 3.463603523 4.615502647 7.552633302 8.85251981 10.19614175 3.231869601 3.260767334 11.70159118 10.78629595 2.612812147 17.14774289 13.60049723 12.35875305 5.612327889 2.607939478 3.590783003 12.42831556 2.424449208 7.312015485 3.232978701 2.456565891 2.683404996 2.730757972 8.584209819 8.018798884 8.568883875 11.65635457 3.897802264 1.867140844 1.953202034 7.919430317 Pipecolic acid 5.997602999 4.749522001 3.061470132 3.541639784 2.217857892 3.183106679 2.434876381 3.234373006 2.836285596 3.955607736 3.695551952 2.944485592 2.74354687 2.22398725 2.995227949 9.448023019 2.697211975 3.235965662 3.902819228 2.762334587 2.413790266 4.312476828 4.173053107 4.278021098 4.788357535 3.349512089 2.659542406 3.141138362 2.420186048 2.902530898 3.001636124 4.505490392 2.195087034 3.333851974 3.218689222 2.926207494 3.439202042 6.81663913 2.03585283 2.693729843 3.493224914 2.554922527 2.503156859 2.076140732 4.245695478 3.392280051 1.972615616 3.678349427 4.641133657 1.217474809 3.778981443 2.423870507 0 2.315958218 2.263691503 4.192302896 2.546437244 3.063871873 2.113008461 2.771623054 3.071633188 3.385250326 3.098949246 2.713490247 2.681363125 2.475016298 3.000749115 3.685876662 4.256546844 2.006954137 2.500296472 2.44608153 2.529611159 2.8233364 3.142737076 2.336824707 2.993832631 1.265240546 4.056155939 2.915178152 2.659845087 4.617484343 Erythronic acid 4.591670942 9.55121289 8.847749293 7.079874264 4.777074468 6.190356844 7.738547778 10.72641865 9.036833081 5.102751263 4.399055764 2.822286493 10.10502907 4.609341815 5.336093587 4.257754161 10.18104258 7.567756603 8.708288371 2.660501586 6.289885696 2.838090443 10.12970417 7.311171594 4.851945346 12.25868925 4.794490867 7.827808918 2.110953986 8.440778994 5.26769285 2.819519556 4.042997375 9.615929081 4.603062109 7.605398122 9.846019271 4.318966337 13.5742424 5.020880517 7.974419401 10.33091037 13.76440517 10.40350048 2.841468207 18.3417887 6.149772634 8.946394986 9.351711961 2.974186257 4.331419462 5.129544616 13.42928665 8.621405144 10.70386352 7.629664918 13.81216828 17.85792406 10.2240299 11.72627445 7.868812494 8.747078011 10.62300895 9.072377913 7.815801506 5.94739189 4.225736547 10.98078154 10.51247276 2.286954826 12.7735612 7.156893679 8.231693711 15.13415246 10.83576526 1.703361883 12.71438428 2.849088836 10.45105009 11.2751439 11.43275612 14.24123374 N-Acetylserine 2.155238354 2.404532273 2.194526728 1.998215841 2.022244598 2.01997419 2.666881262 2.045036188 1.910909959 1.657745702 2.371954824 1.798126431 1.888333847 1.704088664 1.821070997 3.176076808 1.925924398 1.860624112 2.931622614 2.396686406 1.782544382 2.873818858 2.492228868 2.433586665 2.221726979 2.20295449 2.126889998 2.239535657 1.952788578 2.218632487 2.584570212 3.085197161 2.249756261 2.266966631 2.259448223 1.798960134 2.510455688 3.727639699 2.865532799 1.808046795 2.728290554 2.2508913 2.091550652 1.724757207 2.654223122 1.719297353 2.012345029 2.536297557 1.780764086 3.190512095 2.162497908 3.86389816 1.857430446 2.238531486 2.046771148 2.135265708 2.576176774 2.893884246 2.11191546 1.511311691 2.018993148 2.009056711 2.677980855 2.217376606 2.487359988 2.13962715 2.206773027 2.346600324 1.549742114 2.047783109 2.701181705 2.296629648 1.608257043 2.288540056 1.503142336 1.503763388 1.427274058 1.739365984 2.635016128 2.379467057 1.627031992 1.880956926 Shikimic acid 14.15650298 4.603169208 7.037587594 8.866523547 2.216780177 3.728298532 7.159907526 3.032420036 2.784937922 3.069188698 4.575699495 1.440718065 3.383546833 2.944442312 4.810760063 5.467763983 4.848504528 4.423230573 10.22782692 7.39166505 2.796500456 8.773094348 7.280071173 7.746344297 6.214610763 3.447172047 4.278435784 4.045951584 5.518154785 2.920640429 5.285961112 7.65383718 3.41259033 3.123315518 4.170912216 0.857674451 2.44336415 0.51009702 0.65714573 0.62658934 2.483535816 3.001625185 6.676415459 4.902192204 7.267479505 0.640554286 4.034448672 2.687030779 1.673099606 1.310192048 1.99772276 2.305430468 0 0.611254595 0.403132276 0.705927579 0.793465726 1.897436151 0.747005898 0.360420177 0.569502631 0.542471133 1.714292938 2.016604451 2.050015619 5.524211588 0.764561652 1.921279234 4.973962722 1.036440867 1.360256896 5.115755336 0.628571844 0.874841521 2.875199071 3.806117196 0.406299793 0.814959397 8.762823786 0.796050101 5.023804933 4.274352677 N-Acetylglutamine 0.02384242 0.046380428 0.050847519 0.052936574 0.027086838 0.04209984 0.043817288 0.048749456 0.004264344 0.043568442 0.04788368 0.030448246 0.031325028 0.003229196 0.072480012 0.068372565 0.04048144 0 0.079108868 0.054407613 0.033228755 0.108784787 0.085545359 0.065641272 0.076155488 0.109846919 0.068081784 0.064559914 0.067853624 0.088077118 0.09063929 0.069034485 0.020291869 0.08527075 0.056409463 0.072667783 0.050476044 0.121018813 0.099925791 0.015213884 0.091506149 0.04525962 0.045286782 0.053204272 0.042144622 0.057771466 0.063128487 0.097697064 0.059775329 0.081414349 0.063060554 0.130029188 0.034144862 0.024798402 0.046011475 0.021853094 0.1150349 0.054841579 0.051597618 0.049098753 0.05615168 0.075597693 0.0656498 0.05610113 0.041529879 0.063331364 0.027517203 0.054817161 0.032474512 0.032134228 0.063957312 0.007198535 0.027664441 0.068552728 0.055979034 0.043346171 0.043831568 0.039436957 0.030720122 0 0.048506714 0.056400029 N-Acetyl-alpha-neuraminic acid 2.016123788 0.855753566 0.805901912 0.944849712 0.706045971 0.735595789 1.318725336 1.295972016 1.314560791 0.625869712 0.961901053 1.179729577 0.497283786 0.662855306 0.696487156 0.512577864 0.786349145 1.969391958 0.701825548 0.636621956 0.458176241 1.129344961 0.462197596 1.959896888 0.462700689 0.473223986 1.415951992 0.699440432 0.525446194 0.733796513 1.596252169 1.159181683 1.378756898 0.801536753 0.77878018 0.445321843 1.035329119 1.132299368 0.665207873 0.817517344 0.674281788 0.719054372 1.805374657 1.458332021 0.669455813 0.581805329 0.292779251 0.64066692 0.410551809 1.194306196 0.561588241 1.047427438 0.848589806 0.838248089 0.714519238 0.794265207 0.898389157 0.993790916 0.739840092 0.555796685 0.837599554 0.618912658 1.033566444 1.300220515 0.908544619 1.42278708 1.101997712 0.761190332 1.016877317 0.832952651 1.610927891 0.995435811 0.591765452 0.75603347 2.46772208 1.191310255 1.110481781 0.578579039 2.755485658 1.705742966 0.569260293 2.350654194 Acetic acid 9.187690729 8.404932705 5.79232118 5.679041628 3.552507305 4.268136293 5.905135338 3.690720507 3.420242145 5.595630864 3.416942307 3.414488725 3.85144327 3.438616118 5.41791379 5.295570442 3.695714122 7.647679766 5.782932124 4.508108241 4.358854897 5.317356762 5.854010029 5.86876452 4.110669215 4.66971422 3.918944192 6.149762827 3.978012391 5.775408163 5.001512689 4.913802854 3.687754156 6.391716385 6.787037082 3.531175983 4.985340781 6.166739405 4.356364782 2.792699378 7.336614513 4.774654802 6.388427836 5.836586317 4.219744575 4.731482186 2.76030318 8.83492599 7.832271324 4.713765502 2.977756672 3.103306403 4.930675151 4.683170155 5.115883678 4.127027737 3.928518724 5.924778064 4.07025278 4.400536396 5.116040091 4.993100487 5.521480068 5.262870951 7.002894717 6.871209316 5.551542378 6.882911871 4.114458279 4.538332994 4.590921647 3.677744997 3.417471134 4.838954935 3.065231029 3.815219715 5.302639651 3.785279287 9.721656023 3.00151234 3.465679369 5.840084399 Valine 106.4841698 151.0641858 173.0195711 252.3902557 148.3016832 172.3517953 205.2725239 147.8361561 166.9453456 104.7719515 143.4244269 170.6296225 214.1421659 195.4783749 128.6158682 146.2091823 142.8208244 141.5905068 155.5081628 158.0637153 95.70717847 201.6017863 131.0612329 113.4247004 146.8700517 146.4967974 216.5828579 99.66521918 148.7847285 109.4244325 169.9903427 217.1711963 185.29079 113.8176544 194.1126682 233.3795223 156.1048272 189.1823881 135.2994249 210.6669219 166.1286619 198.2922802 175.0208307 181.0507829 147.5749342 186.1169273 128.5938537 188.3290546 111.9884914 99.19137016 148.0091047 145.952259 219.6435113 153.2562222 116.0980627 178.2415384 203.8431378 190.4923493 189.0397199 184.0135787 188.9027233 203.1128876 201.056988 154.3296006 303.0629166 163.0553613 189.1287081 156.7831531 104.6531763 147.6785402 161.8919183 213.523724 178.6912534 131.1335659 97.72355739 127.1417541 107.9263775 150.8041178 188.6305031 135.0894496 148.2056481 122.9674015 Pyroglutamic acid 371.5214508 434.0036217 549.6323549 401.8672958 229.6261886 391.6379429 533.525549 472.773522 364.140074 369.6937521 473.2271005 267.4359939 299.6038987 328.7242042 436.7540988 403.6316536 332.4055609 222.5606321 526.5795613 318.2051928 384.9716017 449.9499823 423.1041869 400.555477 353.325358 303.7262594 366.4199409 304.4708423 264.2537552 264.3097194 395.3900012 410.2630802 282.2716414 263.8068228 237.3548703 292.1499074 417.5816051 388.5507693 256.4933939 265.379798 438.5104366 356.9652477 394.2237302 357.9499369 403.7036353 364.6848958 301.4956144 409.9738956 329.5041538 387.8472138 378.3836645 360.1180182 270.4292187 289.6163377 290.5387064 254.0863396 342.9642629 403.3901307 509.3053932 238.5486046 279.2166946 332.522989 421.5168879 441.9318581 505.2539314 398.3410632 365.8771301 539.1162716 368.917959 314.9882861 368.2624029 318.8023552 241.7262175 335.5673767 225.5037838 326.6330436 261.2691005 352.2188875 260.3862182 321.3424587 289.6392419 315.948821 Glucose 2639.459459 5513.274254 6887.93143 6107.078117 6284.439178 4752.50883 6766.033778 3231.121511 3330.992974 6370.236025 5624.808033 5156.217974 8169.572675 9213.55645 5463.315615 6555.741005 6605.273494 3992.430944 10097.23616 7662.767507 6774.938806 7731.216809 11177.89634 4766.916672 10722.81816 7702.266924 8220.19915 7216.342867 7678.661608 6170.653763 7830.564957 7867.318112 9341.626916 7172.628994 12590.07863 12933.4279 5538.627521 7570.212461 16557.04722 13925.24827 7907.523781 7086.283822 6666.797459 6818.67945 5815.904016 12293.23855 7799.20734 24490.27327 10218.75155 9105.88637 6394.647113 9404.521062 8747.794544 11674.12177 10406.73432 8611.645352 7486.312509 9481.871125 10254.66805 8178.345928 9617.661456 8196.11226 10733.38702 10176.7168 8697.955263 4661.025673 11020.62222 8042.897905 6658.462312 10627.35031 10493.16587 9471.795574 9255.063602 10880.94913 414.7106522 4464.693686 7778.618193 7592.245037 2177.200394 7725.945272 6859.43803 2910.963098 Maltotriose 0.949384229 0.811350824 0 0.344316512 0 0.415980879 0.847215268 0.586258584 0.611459475 0.399566248 0.798916868 0.846793846 0.681076592 0.224587439 0.856686145 1.203698439 0.691959137 0.16845332 1.92589457 0.692965907 0.900531859 0.953530794 0.335178234 0 1.002172986 0.542860008 0.612591159 0.425190479 0.374150516 0.831530416 0.854282931 1.400446063 0.382946658 1.035907156 0 0.775541384 0.795870134 0.381548578 0.635924622 0 0 0.503617721 0.759412949 0.838423191 0.955310513 0.415680872 1.050572348 4.111089984 0.352248628 0.367131559 0.349195953 0.471177845 1.370295499 0 1.666280623 1.344962893 1.117280689 1.818548687 0 2.43136158 1.62275305 0.541920187 0.631986355 0.327992543 0.545591924 0 0.023839566 0 0 0.549749183 1.19989925 0 0.487814834 0.714144434 1.103232671 0.365927731 0 1.944479866 3.350131211 1.547008173 1.550158536 0.741680246 3-Hydroxybutyric acid 822.5674411 862.782453 45.40124694 187.2341059 40.99848187 39.79159861 64.74704194 103.726747 90.29288727 90.09612511 109.3764447 68.90488878 57.49031916 83.81970574 82.55919822 59.22775644 46.67429348 251.2846983 115.6370919 90.41091711 31.62558014 143.6388271 68.30273015 129.2110495 71.17780589 120.7876688 85.86568151 264.9238923 85.99255424 261.7225888 101.5687263 142.8104468 74.54870448 288.611519 207.4743397 70.20574422 196.6065479 434.6252801 82.67021313 68.21403739 427.2869404 92.44842022 54.86293298 51.24068362 112.8061223 98.01930697 57.78118747 148.5842417 724.3771907 143.8838998 52.68942947 80.54230783 120.1725903 130.9207261 72.75596656 122.6737473 84.80074991 189.0458479 73.53850576 100.1438253 119.349388 240.1661248 76.29438068 106.7473702 184.3179768 109.8203081 245.7056125 530.1586406 169.3529853 354.4696466 72.88489212 102.530251 75.71632187 83.39624568 37.96462769 104.9438947 330.3778159 84.18855537 91.41319824 50.56446055 59.06324532 201.2926336 Methionine 67.84713378 46.88529817 54.49923639 62.14183747 37.43254066 55.08305798 62.94900348 54.84792241 56.25216977 46.28285595 32.3257751 43.78396912 42.99090792 56.56093207 38.87044364 38.80265256 42.16014379 38.29963171 45.88645854 43.75042973 36.33684187 82.96522794 39.33003019 37.37685441 56.95579907 50.80478958 42.80868266 29.94965958 43.24497327 31.45823225 37.46680064 81.96598435 38.64867909 35.03502234 51.33584609 49.61252261 52.01049323 42.58256001 42.92254447 39.96471653 27.73725356 43.03656934 39.99518961 37.39887854 38.42697709 55.17416064 32.47910609 50.58779784 35.51337789 25.97870123 25.74251037 36.66824007 67.3195763 39.43567761 20.32164398 45.48408432 47.19236127 56.47076528 58.33381151 53.49398468 38.27098746 36.54626651 63.03602939 30.54045515 78.1211729 53.64540814 47.04794271 44.13887192 52.6561914 38.53621198 31.29651348 70.4710891 41.14702607 59.60911472 37.62267753 40.31346778 29.89164032 28.65517004 53.1905403 48.4737701 54.10765468 50.25877319 2-Hydroxyisobutyric acid 2.217384057 3.321872827 3.968337519 2.898242826 0.562112345 2.354746443 2.113848274 2.538595734 1.700432275 2.164158368 2.191043124 0 5.134251982 3.160717419 3.442251606 4.231243206 3.53560739 2.518901405 2.079770939 1.438992049 3.719826195 2.185759336 0.204449475 2.588448366 1.737682877 4.985888597 1.750762999 3.605191903 3.61788107 2.917708724 4.183772241 3.245585773 2.402395579 4.159103898 3.712422329 1.986073439 0.709119034 1.340124495 3.075217259 4.462548972 4.558089204 1.811862156 3.948185677 1.611376243 2.515974703 0.304743282 0 1.851728008 1.237100836 3.939972365 2.310839699 2.120158518 3.96046942 3.979853732 2.546331051 4.122911097 3.214151504 5.258428489 0 0.03738305 2.866268844 0.167459452 1.652727455 1.611455222 2.067188165 4.236319971 0.424922845 1.712876756 1.808909686 3.066574086 1.844020651 0.530801604 1.24927208 2.413861538 3.4704015 0.77658007 1.024088037 1.567440362 0.865355034 2.487836782 3.000920915 3.256325929 2-Hydroxybutyric acid 85.89264471 104.9900519 38.90517809 164.8192802 45.42478142 40.97626182 36.32692069 34.28932073 35.07859636 29.09679122 61.87192193 61.31220173 51.55436179 50.0719625 19.17172964 58.47045348 56.53845393 64.39276734 71.09028618 37.0039246 34.16405839 47.73763023 53.75837479 35.46396973 31.84065534 36.79438284 75.06914756 48.01721059 35.0385398 44.61844095 89.71997075 46.76920179 76.41783782 47.64691353 134.536636 70.41246711 54.67785209 62.03879202 70.59655995 69.48464797 53.50234959 70.77419132 35.17939482 36.00499361 83.15992697 90.1703554 46.77255716 121.5500978 81.76396711 30.35682587 37.36604077 54.33995709 62.85925378 77.78503676 79.25602785 111.3764279 66.41085235 122.6083739 25.9530805 62.75339176 76.41355976 124.3557732 76.31003336 90.29506734 87.89592172 84.08895745 132.5574954 71.70487699 70.44988538 35.85099764 50.49352278 70.02868124 53.31914799 39.87252608 63.98050218 43.26550486 72.04495438 47.54321738 87.06677226 38.52461836 78.95327981 39.15909861 3-Hydroxyisovaleric acid 0.893073795 0.916706542 0.726262537 1.031177074 1.114849627 0.923552409 0.7975649 0.775948067 0.717023669 0.576600511 0.732195129 0.931034862 1.05342882 0.5055906 0.750768809 0.828970539 0.802707307 0.863494868 0.89869753 1.053580123 0.947012864 1.170760504 0.688117669 0.503886777 0.725457394 0.872559744 0.940615809 1.311259024 0.974527942 1.200953486 1.15083992 1.111796159 0.960561973 1.349511895 0.921677844 0.848916472 0.717931267 1.073487664 0.643348765 0.547892747 0.847910102 0.926400628 0.568709233 0.548196362 0.811384305 0.716124596 1.112636514 1.088780619 0.756751839 0.703945453 0.655313967 1.022043166 0.8216309 0.873266001 0.521778429 1.00553513 1.041535877 0.920858199 0.452864186 0.770683961 0.863732716 0.997890418 0.804247343 1.104451897 1.03156423 1.05381786 0.936747446 1.129103519 0.728193875 0.438661953 0.785987999 0.903471544 0.51722767 0.709769363 0.713617934 0.740974002 0.689726832 0.919559927 0.99774989 0.538760668 0.783963358 0.80070965 Glutaconic acid 4.821775969 0 6.067622396 3.454368272 0.686185403 8.342203088 7.308623476 4.554827591 1.25865944 1.005307715 3.377897824 0.699572368 4.515553335 2.5907496 7.317091371 5.458571613 4.109631328 2.744690352 3.185656494 3.125633092 2.007503962 2.882891565 2.517805906 4.17594981 0.298302443 3.399939922 4.057613736 3.437038357 1.941117319 1.911522192 5.928596252 2.257387154 2.466284416 4.741883829 2.423155868 2.5701624 0 10.84015975 2.018224778 2.905766081 4.634367178 0 3.661580799 0 5.114150482 0 1.306838985 0.366462686 2.101848234 3.196994317 2.922623575 3.052363037 0.10825768 3.620496863 0 1.40470422 1.702215406 2.601630225 0.825255484 0 1.488029725 0 2.452532245 0 2.305050867 6.238904102 0 2.251227845 2.529407019 3.830517091 2.320247427 0 0.003804549 3.321748093 1.430136223 0.230431289 0.346789315 0.413612218 6.317958538 1.016587075 5.705453522 2.476907814 Isoleucine 39.73298435 67.44200978 88.11796977 122.1565745 72.78278249 85.17770316 89.54335231 71.41637893 72.46506958 54.80664565 66.38832134 55.26351802 93.43621559 98.81382731 52.73095241 43.98478941 72.69168573 57.02710849 104.5396036 64.40621083 42.31636916 91.97789682 64.85339383 57.93204318 83.84358363 62.9469485 85.9298414 42.5710265 69.3235915 38.13578127 89.94326561 102.7632838 85.35859741 46.57587098 94.20369385 67.3501252 60.24315627 67.02605064 54.18000902 91.37091663 72.71596654 78.93810771 57.70583617 58.68097664 70.90532906 70.36391927 66.96446828 91.86764142 35.24137182 52.46495237 82.64181768 88.59537697 119.4381742 66.28909138 38.53219523 63.54955883 82.23092536 70.26222083 89.23022266 71.02185178 72.22301264 49.66024379 85.17989975 59.42107053 157.8839559 76.58634316 72.91806137 68.78840864 54.49564616 64.76711564 60.62310005 109.0706459 61.59254821 63.76921114 43.23183963 39.00640773 36.01996815 59.38677359 58.57170996 60.0594477 48.66856752 31.88145912 Leucine 93.92826428 129.0453444 167.5951814 202.3022977 152.146813 163.3411712 171.8301085 118.4615424 122.9689799 106.343877 121.8955623 123.0698975 168.8761637 180.936724 111.4146503 113.9544194 131.2032726 119.2429484 216.1870456 125.2185302 90.82313407 205.8861708 119.6450908 101.1448894 164.3312869 127.2743673 164.9040054 108.6640925 129.4737016 97.27337473 171.3151835 208.5351088 160.1074629 103.6651031 186.3713556 168.4355759 139.3615169 139.86261 95.96413951 167.2648737 134.1061954 148.2304334 101.3654505 102.5634319 138.0822483 137.0438469 128.9700154 179.5139547 71.64376137 83.8366312 146.8041972 151.6202655 212.452978 135.7165715 74.17284625 132.6482352 157.8006644 149.4190893 170.1827888 149.0452516 151.3275575 112.8862262 154.8874682 124.112589 288.3968795 146.3209784 146.0357198 141.6791902 103.3673294 116.3096679 121.2435225 212.844424 109.4790518 122.6153519 80.807221 84.08666304 88.59321088 113.5591732 134.219982 129.0317073 121.9761366 71.11573153 Xylose 114.5704757 28.48959519 28.3225361 33.92481367 9.743572671 23.57940773 171.3158372 205.6816381 187.2457499 26.43673821 28.49027374 17.75944535 13.56627915 11.2519259 29.03804306 28.40425072 12.93794588 74.20329468 21.17981525 12.55764897 15.75446955 17.23235731 31.33389113 26.31841814 10.03442858 8.735674267 11.20807651 12.40260131 4.903333587 10.04267404 14.10935278 13.83329036 9.39130176 10.42792437 8.716101574 10.92540425 35.47279348 21.99607511 12.91445589 9.232202111 11.6297288 15.88818726 109.6975994 75.19341883 41.7500441 5.862556767 14.95000556 40.09070892 4.084177202 12.26664242 9.291961559 17.57054251 6.1881169 15.580959 8.064578245 5.723731381 7.438675823 16.50932123 8.364456209 5.107565403 9.256521435 4.863640485 23.62396921 16.91182512 15.03840306 55.89534154 7.298426321 13.31707033 18.3173578 6.765255845 12.90265945 9.649511673 5.505973115 10.99050521 51.77613997 27.26562467 5.177572544 10.46774332 73.49340029 7.447947467 13.92892193 45.49970994 D-Ribulose 1.266230041 0.478335127 0.826484019 0.667113392 0.654375527 0.409201009 2.260241086 2.616267102 3.407800304 0.044983883 0.860394661 1.161316971 0.382386437 1.124178833 1.094050234 0.337116839 0.788841794 1.854834606 0.298210337 0.763334728 0.070315807 1.016571713 1.133376544 0.441473011 0.490983781 0.65698506 0.404103965 0.240087554 0.560051843 0.021278757 0.245337692 0.840205535 0.929022056 0.305512743 1.747948348 0.519514623 1.424532252 0.521628754 0.607406805 1.393706772 1.103061728 0.726737614 2.194098292 1.184853705 1.267732363 0.632752288 1.010272705 2.94805533 0.784793952 2.98967589 0.552084429 0.545962213 1.63705864 2.07550421 1.094351615 2.567507749 0.761590298 1.695773131 1.139579575 0.471050657 1.99396773 0.992179596 3.151525693 1.880397853 2.14587165 1.597302899 1.947610805 1.064262265 0.71372635 1.709339915 1.412670604 1.925506267 1.394584008 0.77939254 0.975600155 0.77077817 0.318722213 1.503783386 1.497728478 1.752243444 1.026802353 0.948734039 Xylulose 1.051004298 0.521453794 0.314706796 0.613680444 0.275073667 0.195821396 1.886794843 2.752446967 2.666584685 0 0.840889065 0.863610321 0.042395305 0.895391978 0.486333115 0.012671734 0.189573671 1.513569995 0.395756966 0.751769517 0.03358397 0.589161992 0.770364183 0.137760612 0.21709638 0.275921981 0.135567951 0.035170846 0.287696211 0 0.217945653 0.370897274 0.79746192 0 2.005111461 0.315168513 0.705430904 0.289260898 0.380920266 1.393310735 1.063793059 0.573416352 1.48157881 0.939942389 1.126933443 0.509412108 0.622012116 1.756070616 0.192055443 2.077469216 0.708140335 0.454891012 1.222962773 1.829565241 1.081564988 2.00284195 0.544087115 1.257150494 0.856260064 0.470062284 1.320323372 0.709856751 2.405637483 1.163381864 1.288726806 1.204443918 1.589642933 0.489542331 0.751377791 1.497803733 0.902238499 1.534771871 0.968650235 0.692195224 0.669008834 0.384221049 0.069922809 1.04236337 1.201559595 1.343151601 0.876398573 0.877934068 Rhamnose 2.326107671 2.13584937 3.304743774 1.060820638 1.137569047 2.334075594 3.126581735 2.526354306 2.255471947 1.895118124 1.989369506 2.547252984 1.04158721 1.529300517 1.761734234 2.066544067 1.556457042 1.640160784 3.076210082 2.596515951 3.087106391 2.393086251 3.551043627 1.613516323 1.69780328 1.858742607 2.11934193 2.344874109 1.932341025 1.544884789 2.601474377 1.945468327 2.11019301 1.856748449 1.691936597 1.521942688 1.242590301 2.77154744 2.373665428 1.70745699 2.373388901 1.590053728 3.052957245 1.975719235 2.008090907 1.53454118 1.456606986 2.2170014 0.74761961 2.040295638 3.112120159 3.972992483 1.264053061 3.307677302 1.025686493 2.122852629 1.238809131 2.616456608 2.659391471 0.927568508 4.163127533 0.907879125 3.61746075 1.527941776 2.613035385 1.689145592 1.941060125 1.487201197 0.791487444 1.942013742 0.808644892 2.354116899 0.848514595 1.586940989 1.55628323 1.350322139 0.40462159 1.707923403 2.881960312 1.81755025 1.750146211 1.745796857 Fructose 0.446188793 0.335616913 0.330988804 0.255532078 0.256880618 0.205122372 0.857890179 0.82013213 0.838078296 0.499051298 0.323696484 0.347682248 0.332971744 0.299223381 0.630105252 4.012641647 0.124033027 0.373115226 0.354020319 0.219623221 0.402951736 0.46043875 3.581557613 0.5529074 1.195462215 0.046813415 0.330546844 0.229255603 0.21721365 0.197161545 0.265701501 0.437449777 0.338830371 0.207771697 1.082373983 0.270722474 0.404029095 0.395980041 1.849052162 0.334091594 0.153319836 0.48789878 0.446978949 0.444199282 0.127568916 0.255580138 0.903833858 1.842864317 0.441384443 0.319362876 0.32115862 0.373822027 0.521404196 0.594582737 1.367553651 0.936031956 0.382015651 0.466936455 0.517270574 0.230711003 0.469615636 0.468427011 2.113757334 0.509339135 0.769572468 0.241391958 0.443422915 0.303316619 0.208446921 0.395780558 0.543494314 0.307426421 0.358897123 0.390047417 1.364706468 0.196892008 0.183073301 0.744909786 0.36839872 0.284345628 0.138807558 0.30394589 N-Acetyl-D-glucosamine 0.405627851 0.490633223 0.527910605 0.957238571 0.390985446 0.493535085 0.680539736 0.98712558 0.902636274 0.609963842 0.698329637 1.0162018 0.839644824 0.800673085 0.506150922 0.811858785 0.456546879 0.717147892 0.8332328 0.756703903 0.587830126 0.931242274 0.669302403 0.923196272 0.332092431 0.969616171 0.617247204 0.856673874 1.266104765 0.417377986 1.15876845 0.702187509 0.604250747 0.691218097 0.478817597 0.800863369 1.04342843 1.387133069 0.781765224 1.091766449 0.98614427 1.099293953 1.573416168 0.835217182 0.79087468 1.260085793 0.616862406 0.693775872 0.754887479 1.093633026 0.736725661 1.172437531 0.882343416 2.023121868 1.075819641 1.219553456 0.946225419 1.15512226 0.412769934 0.494043144 0.520514749 0.868223087 1.769476699 0.940844107 0.527328164 1.082987056 0.693450849 0.89420486 0.650180867 0.576280174 1.066628639 1.352062992 0.27155545 0.836106311 0.390930775 0.635732843 0.450912974 0.514389283 0.794727299 1.719788486 0.616591699 0.587017565 Propionic acid 0.380968177 0.359905102 0.390369183 0.464143458 0.335415677 0.296437755 0.439153571 0.294391965 0.211885618 0.284822845 0.273546237 0.236373714 0.356815936 0.272391414 0.336693819 0.424190472 0.466389593 0.335477976 0.734788256 0.310003582 0.346363959 0.337046288 0.612016469 0.26958584 0.301152952 0.340476787 0.374724378 0.37390199 0.280825663 0.346237302 0.518237581 0.330875498 0.377659341 0.37098471 0.583293522 0.362819777 0.332703025 0.353299418 0.387339836 0.235046644 0.369005696 0.472140816 0.267884508 0.284421773 0.409897681 0.393132577 0.414259976 0.902383786 0.478026692 0.365525748 0.311290556 0.336070866 0.516479896 0.452705764 0.556468867 0.407638594 0.471188703 0.546586932 0.126300052 0.277121458 0.27227232 0.472444025 0.397614285 0.53986642 0.600935962 0.508330892 0.485470443 0.427540904 0.313185813 0.178402323 0.425696426 0.256581378 0.239128339 0.235540922 0.312184971 0.223927506 0.350927726 0.378741017 0.495641696 0.254276471 0.360892373 0.369501314 Glyceraldehyde 60.1809427 13.2850413 29.6560386 46.18743194 9.426436605 14.90431803 63.05468105 15.2106322 8.354549389 6.470812833 47.49866667 3.448018898 17.38722726 0 144.8750666 48.13952294 72.32834621 1.031681286 253.8354687 54.35567421 83.21363653 118.0923697 47.26459911 14.86989995 12.30962662 19.78924147 12.25529683 55.61134554 9.722483968 14.6678136 15.50506817 137.6920469 5.451927616 26.60769362 1.163064836 13.01817388 18.70711751 5.787338157 21.79312005 2.223222776 40.98724194 18.58496396 48.27816362 11.43520929 132.3231173 23.05308455 232.0876312 146.0055988 9.833044277 41.70955982 69.89341017 29.70203589 9.23706915 14.13916371 15.26154976 6.536115361 26.50006185 59.28024969 16.08239771 22.16021271 3.657561151 40.63542191 74.97277063 73.32880098 47.05717849 24.4979 6.490478833 108.8558854 86.7352449 8.619469452 16.93352295 5.20243319 14.80971304 38.64467535 14.53453285 5.918464001 9.077328422 25.23222664 55.77425559 6.79860383 74.4939158 11.22003831 Norleucine 0.075147669 0.1621699 0.280574932 0.439790801 0.32594913 0.289409959 0.286999796 0.146557528 0.196468812 0.119669544 0.193141092 0.205532056 0.223852287 0.362597663 0.172265874 0.163561861 0.302774836 0.156802941 0.412104703 0.177218591 0.119694824 0.324697011 0.22718693 0.123745418 0.261672717 0.229983906 0.344988792 0.227663576 0.202313191 0.042282283 0.262608615 0.400376975 0.378914089 0.17384179 0.31973252 0.336647984 0.25387901 0.322542178 0.061006755 0.369987456 0.225777796 0.26700072 0.131823737 0.081755032 0.229419712 0.208986428 0.116588419 0.296388862 0.033673804 0.059133725 0.344884413 0.322380251 0.48050019 0.301524197 0.05976404 0.384459712 0.292164723 0.32088348 0.402628927 0.269552639 0.372883275 0.132252914 0.218620052 0.149598644 0.539200472 0.240894888 0.319015306 0.214316326 0.134266443 0.238806144 0.212119731 0.411099034 0.233533486 0.207657372 0.108208052 0.1015114 0.068054361 0.160460529 0.265696412 0.320703957 0.133103824 0.048413642 Homovanillic acid 0.523739656 0.841937109 0.572255433 0.713833663 0.509457574 0.721107127 0.867894819 0.611690069 0.572911394 0.434728958 1.25952767 0.904028908 0.477535439 0.551135153 0.582603721 0.886440295 0.463095027 0.60564613 0.94096176 0.577942642 1.729101585 0.930197706 0.845889369 0.457220067 0.568142444 0.613700115 1.290215223 0.488954884 0.528132948 0.391926821 1.385139269 0.933886328 1.190856446 0.501830853 0.576162672 0.783746106 1.154175539 1.368973475 0.652652143 0.683256407 0.726361248 0.52163149 0.574607505 0.611012255 0.906738856 0.786241606 0.609669373 0.621066246 0.43768965 0.705835093 0.81263496 1.131832182 0.735366168 0.749536704 0.692232592 0.761337684 0.478283653 1.605937604 0.684413814 0.56540168 0.641778823 0.46833947 1.310485945 0.903512626 0.915054171 1.062577648 0.897012174 0.826274795 0.437437177 0.737920475 0.715409081 1.153495451 0.456266056 0.61856644 0.485554354 0.616351886 0.59627403 0.688484019 0.646325342 0.531012049 0.488324657 0.690967056 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid 0.052749887 0.059404804 0.055358216 0.03764612 0.078569996 0.062723099 0 0.164084054 0.185572936 0.044750158 0.174297566 0.075186621 0.100477435 0.27944374 0.056150132 0.058277668 0.084850788 0.04915102 0.150880941 0.040194999 0.042816 0.050520299 0.057126682 0.048353801 0.091874223 0.067472301 0.043316464 0.040195384 0 0.040134431 0.050385053 0.04520436 0.056971236 0.04875395 0.174695272 0.041414926 0.152599611 0.068368806 0.065747142 0.052150203 0.110321648 0.038392755 0.036687725 0.038216582 0.043689217 0.040665561 0.035433313 0.121018527 0.11066689 0.090270681 0.039149002 0.047990671 0.186181999 0 0.040309021 0.050375805 0.123555388 0.250267006 0.084783763 0.063946208 0.049913667 0.067072408 0.040175813 0.052732518 0.045180029 0.08182067 0.047543811 0.050138536 0.073661431 0.061564085 0.053752731 0.065948231 0 0.060698566 0.040279187 0.050431627 0.828790804 0.035438666 0.036217941 0.063053271 0.041622905 0.104490684 2-Furoic acid 0.072490052 0.008007926 0.011164972 0.012802211 0.104494592 0.050330847 0.086370042 0.078422994 0.099089113 0.024365473 0.091770221 0.112730476 0.169532844 0.038612416 0.124026791 0.034878616 0.173459453 0.036336009 0.051931256 0.02466678 0.020913662 0.066729694 0.376365663 0.022647904 0.064541968 0.091523032 0.136605503 0.030887031 0.000498504 0.035177327 0.130325804 0.048990656 0.154083679 0.038481083 0.089400525 0.055893412 0.022050948 0.057573212 0.225236484 0.052486188 0.058543906 0.053220702 0.023686665 0.032211192 0.067118299 0.016651597 0.034853553 0.127931523 0.015040275 0.065413691 0.090482307 0.059009973 0.073091804 0.231212182 0.02088067 0.059679216 0.021271859 0.029584844 0.031921577 0.024459605 0.077608425 0.020759268 0.282152092 0.01795191 0.036207645 0.075187742 0.086066563 0.022291393 0.006613657 0.068321832 0.087357402 0.087832906 0.090038693 0.006888031 0 0.002883605 0.043907738 0.068057943 0.063748662 0.044446296 0.010797331 0.031826652 p-Hydroxyphenylacetic acid 0.535961082 0.081800516 0.367785198 0 0.626362245 0.321054842 0.796090122 0.355462194 0.638447141 0 0.367425505 0.465756134 0.590445795 0.868163235 0.416313391 0.263971691 0.427073393 0.493235132 0.443900588 0.616690834 0.540803317 0.292670405 0.387342043 0.596738504 0.324130542 0.14819355 0.492586498 0.573755378 0.520610268 0 0.50129424 0.266635084 0.40871256 0.107796255 0.528447799 0.711636022 0.847494262 0.573367176 1.439565539 0.853363225 1.152910419 1.285605641 1.204657981 0.992794833 0.791643339 1.794758012 0.217180296 0.188344618 1.083782293 2.255316401 0.982637412 0.545933119 0.794267351 0.724276573 0.389721785 0.785062149 0.363315014 0.252684892 0.544240199 0.880277782 0.218952434 0.272207815 0.253403989 0.19606022 0.261470135 0.571697048 0.44546708 0.530557075 0.359459597 0.571883337 0.721704066 0.484489648 0.861898936 0.474276927 0.015575297 0.217208025 0.249436123 0.169963176 0.069564371 0.424567879 0 0.262054401 Tryptophan 56.70594204 82.17386055 96.13812707 82.38461483 76.4156966 94.27812532 103.7009173 68.30752723 86.71704276 75.04257234 62.22190397 71.05646364 84.87839212 108.3538432 66.35260058 67.91427376 110.0516002 77.65304121 113.0520039 112.087723 78.42946905 107.7365387 74.35822058 70.65281014 96.45529406 78.47569981 113.6207608 61.82907586 101.4799757 65.8517279 109.1037082 112.0319228 112.7276475 67.48979957 74.20689891 106.9242558 96.02816194 61.48918103 79.66875701 110.482502 59.36278593 90.80904432 78.87906957 85.07551491 95.44323607 111.3125809 68.05533125 100.3440065 56.58885359 55.37519091 55.65818054 78.53061862 127.8679927 114.2350436 71.62652749 82.38729549 84.36664691 94.12971835 96.319772 101.8559705 77.00661504 83.33456513 133.401194 91.82647287 126.8583283 82.42670923 86.71561451 84.95254835 80.92808234 93.97033751 72.64927243 139.7426169 85.63646137 85.48008042 74.7766136 76.10507402 58.5472051 70.04388719 103.4110275 101.5640724 84.00482868 75.15476467 Butyric acid 0.027998902 0.029700565 0.013690727 0.02117962 0.022581445 0.036577065 0.060427955 0.060456443 0.093764026 0.019536863 0.016651234 0.02732182 0.009828111 0.054393825 0.061158274 0.02680634 0.04351743 0.030235874 0.025821215 0.0042899 0.055428581 0.073698175 0.020436094 0.017853904 0.031953552 0.009091429 0.02687112 0.023452484 0.003155782 0.019726346 0.044847256 0.06007615 0.057715521 0.019603265 0.041485886 0.002958963 0.008867736 0.030994321 0 0.010652352 0.028649765 0.027411476 0.048006972 0.027089613 0.037931169 0 0.014232046 0.083793407 0.022551404 0.014882115 0.012393536 0.003469162 0.051059909 0.046540214 0.060196563 0.045149683 0.041183278 0.05659455 0.037520098 0.027014449 0.039766807 0.019979642 0.042345375 0.018233183 0.042920352 0.064344308 0.064761207 0.044284052 0.017944891 0.028021798 0.048166095 0.059292611 0.03144434 0.044601129 0.02292103 0.010962295 0.035500189 0.023122099 0.036170196 0.044165525 0.010892882 0.071324556 Isobutyric acid 1.171015767 0.340981336 0.849137368 0.436250629 0.896698948 0.937169106 0.922320162 0.259451471 0.385879957 0.232368352 0.216538905 0.40272039 0.776236806 0.550124638 0.196547127 0.792487087 0.407230987 0.892688368 1.045355677 0.500693368 0.399404324 0.228825863 1.037857601 0.124036063 0.344924284 1.015525597 1.189910122 0.674765257 0.406829841 0.621797317 1.184546344 0.198393368 1.006497221 0.670123937 0.855419948 0.25928864 0.828435775 0.795823544 0.126724687 0.276586522 1.300099694 0.823654818 0.636244527 0.608988348 0.197982159 1.006276289 0.167863218 0.807728931 0.477595408 0.781225841 0.201921048 0.020693908 0.548236348 1.134436523 0.623764974 0.227102988 1.033011452 1.06375222 0.646268431 0.115774584 1.248963469 0.556036601 0.476183784 0.590528208 1.046572142 1.446972071 0.907221254 1.196664566 0.170839368 0.490824077 0.816424758 0.616621736 0.498777059 0.070309984 0.154774555 0.287574308 0.48652157 0.18131185 1.243986459 0.473608233 1.097332218 0.304953355 2-Hydroxyphenylacetic acid 0.073578636 0.034663805 0.068664524 0.047405264 0.095788618 0.063652332 0.04355885 0.064153163 0.094136067 0.035192545 0.049912798 0.121971024 0.04705682 0.081332416 0.037837802 0.048867854 0.060304426 0.090246988 0.061497904 0.046616334 0.029320106 0.056723237 0.061120972 0.049102215 0.03000198 0.042306208 0.062367552 0.037403859 0.035787341 0.033255086 0.061538376 0.053423496 0.124575639 0.017744311 0.075557874 0.035423286 0.052896469 0.105561752 0.27030538 0.066808314 0.10949192 0.05209882 0.045416458 0.051082412 0.02995433 0.041600212 0.055170912 0.046222652 0.031117552 0.029878887 0.039193588 0.071301575 0.072713398 0.11436166 0.025155394 0.109807068 0.071008535 0.037756876 0.029752978 0.038003608 0.087941022 0.061930433 0.056842127 0.044014915 0.069141274 0.073513294 0.090889901 0.036189052 0.037010923 0.077764309 0.069150845 0.122385207 0.092382631 0.060899883 0.026057077 0.04898705 0.036405388 0.069153939 0.127585934 0.094225051 0.023468004 0.056268637 Malonic acid 0.107381475 0.076335683 0.185584006 0.084423758 0.200232868 0.128175391 0.155597614 0.141348023 0.147964275 0.071859678 0.147398737 0.093727346 0.303923539 0.111977395 0.069688862 0.162711248 0.178529495 0.187754918 1.826758299 0.857298782 0.740780286 0.10546046 0.294605268 0.114061441 0.068126059 0.108646347 0.138517977 0.167351407 0.11520979 0.111599245 0.196005393 0.140890974 0.213952182 0.104347165 0.138920762 0.078308438 0.063278746 0.177152498 0.057605004 0.099833215 0.111512068 0.107063881 0.156205272 0.125837585 0.213764238 0.135215863 0.227179277 0.24843559 0.053895825 0.10481772 0.24489389 0.161747788 0.183782919 0.219638513 0.056113194 0.221014261 0.174027036 0.090230514 0.038798907 0.026556073 0.177650979 0.144751759 0.129124805 0.212422169 0.206168883 0.147259729 0.172058963 0.120679725 0.115064081 0.161488252 0.080604987 0.123409672 0.14891681 0.204714342 0.062149786 0.041275228 0.034025972 0.202395144 1.242334782 0.139098034 0.078245293 0.087716063 alpha-N-Phenylacetylglutamine 3.427153635 0.259214357 0.600135596 0.432587909 1.052289372 0.800652107 0.517773505 2.485846348 2.627428148 0.272494563 2.078303391 0.79974535 0.745688384 3.685970757 1.447503774 0.938933437 1.243801746 0.981205666 1.117149934 0.505209922 1.482758846 0.424758036 0.581534404 0.404939213 1.275570974 2.980764953 0.382902593 1.833139908 0.470680054 1.75712995 0.417731792 0.414602147 0.306944934 1.843490702 2.099367401 0.788071151 1.70496143 0.491692214 1.084758349 1.160067706 2.757633048 0.553845385 0.724284567 0.66058474 0.895924562 1.766878528 0.385879814 1.447068728 1.683820064 8.981606727 1.128667546 0.943763715 2.430426032 0.742738255 0.613079534 0.909443872 1.124188872 1.33214482 1.379539318 0.290254285 0.777358802 3.667124949 0.326381169 0.778404651 0.602348681 0.911980702 0.282073441 0.941479546 1.005333574 0.299656079 1.407734415 0.941507817 1.993226431 0.748309671 0.541511761 0.644518992 1.040369099 0.513311633 0.474744458 0.393592869 1.723398865 0.819646369 Isovaleric acid 5.811634562 2.251583303 5.582070699 2.57683127 3.782518773 5.450662355 4.251411702 1.74640273 1.487719971 1.815453301 1.274471824 1.422584064 4.967582796 2.733201319 1.083033407 4.847034301 2.497513085 3.841608473 5.841028883 2.398234476 2.14319605 2.038903103 4.539975165 1.235666975 2.446851828 6.227171454 6.27410953 4.020482841 1.956339495 3.838888309 6.498022971 1.926106568 4.682248091 4.06584542 3.665301614 2.070392619 6.00613041 4.591487816 1.175860393 1.434154154 7.282363157 5.247943441 3.00326931 3.010363019 1.252053133 6.184478091 1.406224562 5.553706272 2.488144407 3.349917259 1.194830663 0.6135327 3.252362321 4.78753723 2.482438002 0.911160689 5.766279926 6.244493956 3.578790852 1.574592741 5.90149139 2.609676163 2.518895557 2.742599174 7.219060207 9.146448662 4.380819599 7.280955309 1.842751506 1.852739395 4.700665598 2.86201071 1.631137143 1.085143068 1.352049657 1.979886205 3.699626127 1.523697099 5.139734438 2.230422123 5.256222596 1.422304555 N-Methylnicotinamide 10.0600424 1.220321301 1.639970233 0.936081505 5.206937985 3.085803174 5.407159384 4.154934032 3.97224237 0.928096773 2.576379561 1.908102829 5.724516911 6.403365227 2.829165396 1.848013954 3.625377147 2.794663348 2.124993846 1.275768013 2.052381243 1.063075496 1.526548825 0.969539742 2.229236121 5.202704114 1.689203159 4.147788593 1.160827398 3.562602548 1.97434508 0.942794038 1.276599858 3.816961375 3.978790539 1.616643593 3.3176605 1.439469484 3.62547497 1.302081301 4.006593805 3.037339324 2.137802572 1.842437366 1.829377647 3.758668368 1.395562971 5.912634639 6.865488661 5.752190567 2.435075719 2.302896055 5.827484151 1.908836848 1.724796505 1.819513255 2.350237492 3.271581988 2.587870522 1.763096083 1.259677382 4.474025429 2.343475019 1.971754271 2.369215935 4.363343619 1.640405499 2.285188517 3.195481588 0.524244771 3.125665118 2.079386713 3.877793528 3.146743637 1.406084756 2.799688278 2.200019312 2.214575637 6.42863381 1.467327443 6.144851889 4.852526562 Phenyllactic acid 0.39065579 0.109374548 0.593154961 0.164634973 0.352688193 0.272984089 0.617766981 0.882158838 0.417364665 0.141200953 0.370003121 0.398363467 0.057536056 0.26656317 0.140251154 0.564981287 0.266741979 0.269932814 0.267009801 0.312232029 0.301943555 0.340393357 0.377761846 0.386803 0.20789468 0.509019276 0.683302806 0.023224712 0.19890852 0.091512633 0.671007948 0.416504457 0.561832379 0.204519205 0.342966431 0.219867471 0.342325505 2.953100353 0.297805613 0.303922126 0.137705869 0.20949292 0.225546458 0.21015132 0.372352517 0.267211616 0.093977445 0.556122771 0 0.255070473 0.050572935 0.588792366 0.364950057 0.663680803 0.068770669 0.389241064 0.125890455 0.582019269 0.296989169 0.08920504 0.292670223 0.490085569 0.887334176 0.245096659 0.183203427 0.457972687 0.508396875 0.339930834 0 0.168887938 0.314702511 0.424007713 0.332773002 0.336879488 0.191875736 0.290119706 0 0.583501812 0.468248718 0.220831702 0.238813787 0.221774757 Oxalic acid 656.987492 604.3274309 751.0935671 491.3940769 404.9362248 563.4475364 642.9945759 617.7180575 481.8354691 365.1608156 418.8921986 177.4647158 634.3731618 258.5347547 596.2028692 292.0534707 949.1037031 351.4890177 763.9829774 417.5368431 515.9039159 330.7410383 1130.827978 545.093796 539.9376236 964.9255327 342.4481616 732.2667608 268.706166 654.0989299 405.7427884 247.758674 230.500413 684.305662 220.1173204 432.4840288 526.4675837 234.8849856 735.6822724 288.6249825 565.6059055 547.0095285 792.7633073 629.3956225 386.8627072 1036.003276 944.1152205 754.8883497 512.269571 412.4853029 584.9130515 694.5050151 599.4753625 436.9494231 543.301155 349.4016084 851.9543571 1164.045536 580.3264611 552.8369515 316.9930508 587.337124 625.7975938 606.2503494 620.647957 493.42836 241.6331625 835.3600864 601.9900094 205.7650038 685.8583446 473.2360816 457.7667693 873.3302961 527.4992604 178.4611281 548.4972645 302.9140189 891.3642471 582.6933926 1073.500766 653.6630926 Maleic acid 3.873024386 2.199430934 2.804095621 4.707591041 1.045887176 2.650760957 7.139967088 4.557438958 3.922058453 1.568432705 2.424465892 3.641237886 1.971930009 1.115427157 2.809014487 2.954883025 3.656913873 7.326574546 2.264750194 2.721985521 1.802799147 5.368266529 2.534955232 12.05919635 0.991900662 2.099855562 5.064994984 3.032915175 2.112463169 3.383555739 5.306117027 5.028404161 5.054905356 3.503912117 3.5805122 1.049331693 4.124079323 2.364554858 1.950890923 0.700236825 3.346716186 2.16286287 4.527873261 3.68899587 3.004605827 1.292296394 1.647836683 2.306063472 1.571554858 3.103779713 4.276048897 1.805892335 1.688987356 8.269517245 2.466624783 2.765666683 2.849822666 3.717131763 2.858538385 2.030749245 2.487351523 1.574651197 4.08525861 3.641320786 2.516535538 20.53621353 2.911981498 3.33269026 7.328345657 2.324721337 5.539806757 1.630036311 1.086318512 2.975680795 21.07716625 4.350350229 2.634822242 1.886226807 21.20975472 4.89720674 2.982038191 7.707742388 Methylsuccinic acid 0.056824822 0 0.134927714 0 0.286069924 0.055778705 0.005931217 0.06718838 0.144486568 0 0.201888653 0.039134541 0.215141215 0.046813435 0.202676539 0.192844836 0.17642743 0.084497579 0.566250249 0.043127991 0.110185183 0 0.064192078 0.126692404 0 0.154136277 0.111091128 0.204430676 0.035862706 0.143898224 0.246359459 0.004766841 0.167209196 0.166004361 0.14709177 0.018524872 0 0.077422398 0.032188781 0.089315613 0.34800049 0 0.157053372 0.177143088 0.332620091 0 0.06117667 0.169202399 0 0.475512007 0.08575273 0.155964071 0.161917681 0.224151342 0.17170666 0.197481352 0.24426078 0.460865707 0.040735555 0 0.11998593 0.210159467 0 0.053762528 0.132130824 0.304780024 0.005461541 0.101564221 0.083931444 0.128210885 0.189499389 0.103191103 0.057994861 0.008935139 0.010069782 0.057966523 0.009420618 0.010383682 0.132403838 0.103190567 0.084679611 0.015221313 Adipic acid 0.493912916 0.222282672 0.614344746 0.252377508 0.294226677 0.358278741 0.62997801 0.369103322 0.14434088 0.012570202 1.590032564 0.158406953 1.137645956 0.122977084 0.374422837 0.447514605 0.24895291 0.256846816 0.893623673 0.608007513 0.327179325 0.56350751 0.220805246 0.397918525 0.157392042 0.253824192 0.365078984 0.342178798 0.508561609 0.135270924 0.798166893 1.135415049 0.260815992 0.195717608 0.292688876 0.29427566 0.120906912 0.1864432 0.088441019 0.137849203 0.63953813 0.19219085 0.314395163 0.406295926 0.716971657 0.195896728 0.690992764 0.596932013 0.174987549 0.586764695 0.294286104 0.451934016 0.399110331 0.553446986 0.15291465 0.362393832 0.744264468 0.397725874 0.114460608 0.151575437 0.371422715 0.05612261 0.374063865 0.228811184 0.462653233 0.441465466 0.108430706 0.417861678 0.432388356 0.306792656 0.438322858 0.153291288 0.149517113 0.187165659 0.059576237 0.178992653 0.12503994 0.288983935 0.117753413 0.173163231 0.32420645 0.214666232 Phthalic acid 0.493113127 0.290999964 0.641380543 0.537887067 0.453101758 0.468000311 0.495689412 0.502406754 0.281259456 0.178843765 0.616961653 0.125720152 0.550853701 0.328087254 0.451480008 0.375453138 0.35276453 0.293829434 0.856730153 0.494123669 0.359841836 0.495457879 0.678213763 0.507365139 0.3403024 0.324965743 0.145610128 0.592557716 0.233884641 0.262765243 0.351411428 0.286019043 0.337900909 0.262139965 0.237282108 0.339257137 0.178679313 0.258684047 0.335599349 0.255331119 0.506300889 0.180815204 0.351601653 0.403271793 0.661194583 0.221871291 1.783294182 0.755469542 0.088451728 0.453822126 0.449767461 0.559261784 0.193729172 0.518318016 0.197854856 0.469677072 0.582033767 0.3847247 0.12819091 0.043784772 0.256551004 0.269421976 0.452921139 0.599367443 0.57435406 0.385431262 0.429415877 0.353023605 0.742036008 0.460820443 0.176447315 0.277819574 0.643709565 0.312404299 0.195414301 0.322029694 0.092502376 0.624378709 0.585663064 0.331044869 0.364938193 0.206006078 Pimelic acid 0.207917224 0.119270797 0.340929236 0.160553314 0.227250991 0.30287335 0.519895116 0.116255841 0.046540856 0.096147262 1.142962042 0.139163655 0.296917812 0.015239373 0.199211236 0.386169682 0.117711274 0.152510589 0.625343603 0.199786783 0.19522583 0.161253121 0.250638531 0.249247152 0.146404289 0.248966854 0.352949874 0.144371795 0.172699772 0.147500698 0.388102428 0.23661398 0.252832379 0.220521461 0.157182661 0.130540172 0.13215203 0.14805695 0.075656617 0.104436952 0.410184375 0.124128124 0.33242623 0.247643482 0.563523949 0.101398396 0.167011892 0.213371026 0.054669033 0.264258535 0.296267715 0.139616038 0.121529242 0.274994237 0.199454477 0.324055397 0.189517709 0.208249869 0.091904455 0.030467634 0.137291403 0.063865682 0.162099439 0.207101712 0.217625042 0.227360881 0.076990024 0.174834035 0.138061081 0.112046736 0.221393545 0.066007672 0.100066607 0.14956171 0.134672642 0.086724944 0.06225013 0.280439193 0.313287729 0.16735613 0.143704413 0.118997905 Caproic acid 2.30679587 1.084564727 2.622470213 1.029265492 0 2.538017527 1.813499151 1.11246489 0.958650667 1.356632795 0.94918081 1.096509552 5.630777628 0 1.006485551 3.073965311 2.026230535 3.485880494 8.487715349 1.421374145 1.589524785 1.560579945 3.666020164 1.219094916 1.675600436 2.867609115 5.200134005 3.726519706 1.363582928 3.837540942 6.429318469 1.705734598 5.408390178 3.641558886 3.019661855 1.66716773 3.388193805 2.255342357 1.863262146 1.164702404 6.033808668 1.839537934 2.142981664 1.97560043 4.67948427 2.260198346 2.22913429 1.310242158 1.101696855 2.365574241 1.662432192 1.82886976 1.376942718 3.534266562 0.976110516 2.823820201 2.307067964 1.80492045 1.407692338 1.161004377 2.879797715 1.174942124 1.109801789 2.200671254 2.102868746 4.043820059 2.292643076 7.113537062 1.154241179 1.41182367 2.091219882 0.925969074 1.021588653 1.034738007 1.900227044 0.873983309 1.607213503 0.998473496 1.665542408 2.370327364 1.625336873 1.294604253 Suberic acid 0.116227358 0.033126867 0.293999705 0.019619474 0.110887874 0.147808915 0.406591639 0.063994831 0 0.021579168 1.488368492 0.080786757 0.296109125 0 0.166851932 0.085442157 0.066451177 0.048524548 0.615515958 0.15921621 0.110085227 0.146875268 0.179382156 0.207750127 0.027717331 0.133388585 0.247690762 0.19493926 0.146434724 0.114616209 0.41887373 0.415934721 0.150905274 0.136313075 0.02175368 0.042116501 0.045560835 0.052303369 0.058143045 0.025304007 0.368028809 0.038531989 0.40371817 0.310326846 0.350206483 0.032295871 0.129196226 0.141849868 0.001114377 0.169219569 0.225673288 0.112587536 0.103646666 0.207330856 0.106308047 0.163888586 0.113225113 0.101567939 0.008180622 0.018650696 0.053988156 0 0.225369054 0.135334889 0.142200716 0.246584336 0.044958976 0.11717943 0.083621578 0.005755064 0.066694213 0.011356701 0.020852442 0.098949546 0.028362936 0.010850202 0 0.247430699 0.184621573 0.072340959 0.133976887 0.022431857 Citric acid 170.4836717 180.1262012 165.1008795 158.1162889 126.0494736 148.5558061 148.8961322 137.0150217 139.8460954 136.2002394 147.5529434 151.9524069 163.404371 180.6192457 158.3573562 141.0325254 134.0782045 155.1077589 151.7898419 163.020241 120.6135899 181.2000001 205.4684986 178.075899 124.6304662 145.575444 170.0315307 168.3413105 163.9049133 156.6654271 168.3867322 186.9900968 163.9969148 170.3455935 197.7140624 144.0184175 135.8683844 200.0676737 156.5312158 116.8411055 180.7766934 132.7158994 132.663983 142.8658836 171.5148285 219.1560314 122.6822966 140.7656465 181.0783026 173.6692681 133.7525944 156.2449488 158.5394086 178.5977453 188.6505724 183.5998298 171.3858444 231.6290909 171.0816448 154.2308266 181.7483021 166.2725044 199.6004807 116.1246396 150.7434478 128.1790608 198.5842373 165.1813912 149.4233653 173.890696 155.2238016 190.4268596 154.5955419 180.7555071 218.2218675 153.164503 142.3318679 127.4758964 159.0725069 124.8284711 134.3998403 182.1708379 Isocitric acid 8.572114062 7.291746161 12.90482703 13.07608332 7.746736334 10.12257974 12.7545751 11.78381095 11.00130452 10.08216778 16.97897229 10.88712654 9.184126312 14.83643684 11.8607196 12.43741434 9.11770415 7.88751984 13.88114962 18.42823365 9.66851064 18.31788822 14.88580236 12.16059904 7.623160328 7.210287035 17.56001174 10.84019178 15.53174895 8.81106454 16.48354321 20.33382801 15.3270044 10.42719533 13.99766681 6.080968487 11.88278871 21.7906941 11.01003096 7.537160649 16.8007869 11.77168174 10.6775802 12.94323476 18.07214112 8.76966939 6.231242076 7.741818842 5.991178481 8.731118171 8.412369255 11.69368558 6.341763433 11.07241524 8.143306708 8.875666332 6.554255885 10.12156191 9.111386564 8.31245907 6.685599991 6.281006481 10.30113808 7.410325987 6.481640204 9.337475423 7.475346873 8.107241588 7.056567851 8.300349884 13.89110773 16.42329771 5.275587787 6.62150183 7.831355889 11.84174005 5.216430441 5.6211526 7.936819527 7.052295358 4.985552987 12.60746364 Heptylic acid 1.141216894 0.512582408 0.857550026 0.443174155 0.553456218 0.665214306 0.6371982 0.529502367 0.466216676 0.513366182 2.007495989 0.405095666 0.557349695 0.325205078 0.53652756 0.624953061 0.638790862 0.315067069 0.793833439 0.59665363 1.126603488 0.533055036 0.683266023 1.253926499 0.606170051 0.506029473 0.618565655 0.641260535 0.59872469 0.600800199 0.755171004 0.517527129 0.529354019 0.63519295 0.383402771 0.338037386 0.509162046 0.556879013 0.435893541 0.251412564 0.726304384 0.508724701 0.676191193 0.648944952 0.534064953 0.824273361 0.701124506 0.455417545 0.478167258 0.515143761 0.765200904 0.493682849 0.462600407 0.413088197 0.776646241 0.636573357 0.625722098 0.807629463 0.379175036 0.423558073 0.613848226 0.831181464 0.755772668 0.580054056 0.629528027 0.681516532 0.452887421 0.827265488 0.411870557 0.359193303 0.413439832 0.397179662 0.351259275 0.470250107 0.415684205 0.32478943 0.567510258 0.733723887 0.35563289 0.340167083 0.445842823 0.346311748 Pyruvic acid 57.55887876 145.4463798 21.03074464 314.6965449 3.701775003 36.5311395 346.4918309 530.8958879 713.9139623 68.3422829 139.4248888 165.6406134 42.3578693 47.47621498 189.9391013 18.65694166 33.5553176 23.51528761 19.55399206 39.51777585 47.67512637 182.6700095 13.10676444 143.3773948 46.97930017 11.97986979 4.606791417 11.55796495 32.48150619 8.579224246 9.872839303 188.3529122 4.044302169 7.712761639 24.3716844 68.50502426 10.5347284 12.33738314 76.57566966 98.02961911 4.612096509 30.62959563 128.3270363 114.1838447 212.8853991 13.24621621 92.91499356 89.79144788 24.63071569 16.58655873 85.99847756 189.0487257 31.81254673 15.67405009 30.05108715 326.6798366 5.243789471 18.49917638 36.70178033 96.49265111 13.71590149 42.89187434 169.2070307 45.22741974 26.3443569 23.38905711 23.40139585 14.10357345 90.53197486 42.35243956 15.90006128 117.5360961 61.42094917 146.3109061 87.95977132 264.1566286 11.18946392 181.6285728 289.3470646 44.85896836 33.20987155 619.5063379 Taurochenodeoxycholic acid 0.038415869 0.276899129 0.186332316 0.098105237 0.099382594 0.195109907 0.132981506 0.115935975 0.139902073 0.09436148 0.271719454 0.08184575 0.123771861 0.067690521 0.300249278 0.021582238 0.132598034 0.025854967 0.456476149 0.018587981 0.027800776 1.456277112 0.429760801 0.034256075 0.309071306 0.032636609 0.32046298 0.011268103 0.017619898 0.000483748 0.317449634 1.531459807 0.279658612 0.005823002 0.811890547 0.334198938 0.08690096 0.011332854 0.310534296 0.10866241 2.019077923 0.282066833 0.090087223 0.096650008 0.068085547 0.09681533 0.166673757 0.084288643 0 0.080384375 0.124060782 0.110711203 0.180951592 0.148239125 0.050702161 0.615339968 0.132005381 0 0.190972064 0.289613478 0.05528581 0.068418254 0.95870398 0.198551688 0.352454599 0 0.24765592 0.007448037 0 0.075122225 0.014413633 0.110553833 0.219176573 0.216969065 0.042034267 4.262625195 0.045944256 0.114368883 0.094337696 0.014182682 0 0.145571386 Cholic acid 0 0.018072297 0.082071568 0.332631491 0.078695877 0 0.449034844 0.059403123 0.132402888 0 0.129947076 0.257085186 0 0.765868888 0.139245554 0.079823027 0 0.038664995 0 0.227135752 0.191438551 0.032793594 0.085608669 1.291629596 0.049448647 0.014863945 0.016860823 0 0.244371278 0 0.025077927 0.005866677 0.086152448 0 0.028407413 0.018129435 0 0.095468356 0.06373558 0.103802487 0.147128209 0.043584089 0.029560495 0.038570702 0 0.146477488 0.05372072 0.384958934 0 0.977757204 0.027861923 0.097614052 0.036367358 0.043561462 0 0.121143222 1.512899331 0.032426121 0.003413591 0 0.132992316 0 0.114428956 0.180823718 0.107175152 0.085354553 0.101102534 0.10650597 0.017128187 0.008791981 0.032339819 0.136813197 0.0907055 0 0.030244502 0.422341218 0 0.063215043 0.237603524 0.020449785 0.021106831 0.065457891 Oxoglutaric acid 21.01601288 53.75855784 2.328469741 85.53419935 0 3.987042073 92.14344713 127.4452923 153.7200602 28.81059622 45.48149106 33.44428761 0.225686346 9.362304045 54.62822344 1.272591443 7.885189918 7.924410542 0 5.154819727 8.327480188 31.43855701 0 42.98679 6.565575834 0 0 0.975278785 4.931139166 0.1430247 0 29.11708693 0 0.110416983 3.822610112 13.13279169 2.542498575 3.309609156 13.54786715 20.95602553 0 5.418707237 33.45848233 27.62904192 50.97589584 2.13600805 15.08852827 12.00271663 6.472185797 2.506377588 24.42387331 51.01749318 3.893453676 0 6.887769878 36.60146372 0 1.940175732 8.299455025 13.06585335 0 10.32706166 39.68231811 8.431271107 1.715235729 1.632307174 2.552037811 0.168311925 32.02609824 11.55971433 1.837860917 24.31515336 3.558520418 21.7041832 11.13006868 82.89231387 2.625356973 32.55634564 49.83712234 14.17825049 6.149108523 118.3628265 Glycocholic acid 0.082443429 0.455684287 0.398227642 0.295652687 0.22708434 0.560973209 0.294004239 0.189094499 0.207013208 0 0.390060516 0.251944149 0.316809514 0.482215352 0.370031896 0.198871393 0.04422802 0.060831335 0.438524016 0.130419447 0.112043407 1.757121807 1.317263322 0.049988844 0.44518129 0.085111477 0.387125331 0 0.108229108 0 0.370391297 1.74586558 0.364746758 0 0.865786877 1.118030801 0.051547436 0 0.717565064 0.646490925 6.807062135 0.159483953 0.267610659 0.377939195 0.06131417 0.261715975 0.267556177 0.217360674 0 0.157266948 0.209350607 0.180807883 0.185636684 0.181211154 0.064317261 0.17342583 0.166504582 0.021997764 0.284052726 0.178389695 0.200214179 0.014415231 1.783948241 1.068142993 0.280427907 0.049349923 0.337358556 0.071931271 0.017172656 0.240227838 0.147664152 0.287620357 0.193995059 0.189137207 0.242151213 34.92427875 0 0.543962186 0.247098067 0.078449345 0.146597666 1.42440932 Glycoursodeoxycholic acid 0.078805194 0.124712133 0.59858388 0.524186954 0.734534793 1.005571929 0.259941722 0.293412797 0.596637687 0.181096766 1.644726462 0.482722137 0.099463575 0.468574687 1.344007656 0.220375775 0 0.014691459 0.903082836 0.041070473 0.807760734 0.346328639 0.750958032 0.26732694 0.227504533 0.419344903 0.841194268 0.041453857 0.077251567 0.0214061 0.711129825 0.416914442 1.189237253 0 0.320352451 0.700266537 0.081117464 0.014695765 1.250465402 0.622565145 0.353114936 0.307683017 1.188443786 1.172706737 0.030729549 1.86337229 1.611248291 0.93554863 0.046992985 0.105237962 0.44797778 1.281428453 5.132898369 0.858883742 0.696227405 0.949178359 0.425063255 0.075590783 0.072601315 1.338675202 0.587103465 0.110924565 1.069942917 0.711142739 0.395503392 0.072726568 1.229866922 0.193710387 0.018651454 0.00327232 0.019951375 0.281777362 0.460910512 0.692484888 0.606957372 2.55679374 0.083013846 0.361703871 0.053122458 0.158539905 0.003869856 0.19432285 Caprylic acid 22.5541583 19.65448277 15.20996811 24.06858385 7.041105003 15.31054197 50.16841955 30.74083402 48.26751667 11.21555756 23.29861732 20.63732769 10.05253627 20.55159958 13.76009979 11.28072881 13.23779122 16.44644329 8.315724185 13.93811443 7.118642837 57.31508188 20.7924301 13.98980143 12.79716286 14.53145331 10.58953197 17.43405253 14.18960365 14.81507938 12.36061274 58.84689263 13.18973092 14.77124613 81.69093504 14.05549639 8.51848742 11.20576228 16.98336697 22.82663761 9.496631846 23.17476941 16.34418484 18.101226 28.26323702 16.23931798 20.03736668 16.56320701 10.14988157 13.63557687 10.67546721 18.50024569 44.54751322 20.54023731 9.119058761 44.51840396 9.078916024 11.13367715 11.91802518 14.15708228 14.04023299 18.00214854 30.50355473 16.58668287 10.84936687 18.59247131 18.34139526 143.2082268 16.39116793 33.27752797 9.352420584 26.40219343 16.56038932 15.6488368 18.8014357 29.37641565 17.10515938 13.77049849 40.41279962 22.62488925 16.67670613 32.3899797 Isoursodeoxycholic acid 0.0182056 0 1.536480576 0.250846044 1.822270343 0.103819108 0.219118724 0.227040627 0.38197814 0 0.936799322 0.325631683 0.027735192 0.258641988 1.124361696 0.00248098 0 0.04130035 0.987393936 0 0.293224334 0 0.276681495 0.085111037 0 0.950237719 0.441237545 0 0 0 0.542120168 0 0.497521387 0.01330754 0.089049503 0.18645014 0.283361676 0 0.424573925 0.597517407 0.057010144 0.273414495 1.385652984 1.686828856 0.01631896 3.516163439 1.403542065 0.349007398 0.38682935 0 0.11677312 0.885920451 3.291031005 0.951681145 1.487822729 0.5422662 0.522391049 1.051685761 0 0.615890671 0.921792816 0.086504425 0.303419179 0.401677241 0.039312508 0.952506074 0.090881216 0.345848913 0.02983092 0.008522342 0.019599341 0.124587557 0.019528672 0.263746438 0.310509994 0.194830681 0.104239042 0.004075002 0.09841778 0.357430821 0 0.051881963 Chenodeoxycholic acid 0.07021134 0.260135886 1.45052933 2.080534607 1.112443711 0.334454721 2.335487685 0.639120519 0.725451865 0.052485343 1.157805232 1.340673755 0.101469905 0.734974754 1.10182222 0.203581586 0.234508936 0.000527787 0.354758149 1.028476368 1.303196804 1.8658742 1.1317685 3.51409769 0.75379408 0.716646862 0.577762393 0.126251141 0.90025636 0.080402421 0.551661942 1.634167527 0.560856889 0.080692058 0.145932944 0.663091903 0.727127733 1.831363052 0.685922528 0.79327627 0.964993349 0.741325428 0.398350671 0.391913769 1.117662222 1.041237554 0.499885189 1.81507871 0.015707692 3.761229415 2.031368521 1.598322636 0.512559634 0.816267967 0.213448356 1.81785119 2.420429195 1.238338032 0.213400239 0.983314554 0.725060107 0.324864768 1.182028674 0.698883849 1.47305644 0.748910741 0.370359312 1.939012557 0.18489638 0.239991088 1.192944987 1.14359572 0.976088102 0.293423509 0.668262585 1.822069879 0.554443136 1.036033393 2.657800898 0.483525549 0.232149259 0.028161821 Pelargonic acid 0.52858579 0.155898501 0.099580317 0.101497029 0.245350553 0.663605041 0.629988255 0.440731858 0.277189338 0.055473058 0.762798754 0.342642114 1.284313072 0.292554202 0.190339035 0.312612724 0.255064878 0.220238584 0.403877807 0 0.570608098 0.181809396 0.429301858 0.36335251 0 0.309698283 0.259969433 0.236131058 0.006987146 0.080554623 0.719515043 0.521183075 0.371810303 0 0.338718935 0.373698226 0.464319669 0.364223189 0.222412247 0.163141618 0.224021141 0.372254236 0.221001015 0.462753383 0.325194234 0.404569641 0.370153323 0.267967801 0.166620552 0.221890494 0.062320026 0.838511951 0.41228493 0.343129672 0.159211605 0.593764494 0.337990458 0.884111856 0.520032957 0 0.352518517 0.217689195 0.684793645 0.352460917 0.461105957 0.394915215 0.517580436 0.171466728 0.218649453 0.391842678 0.522434308 0.294410021 0.169576398 0.038837091 0.079731492 0.243007316 0.075153418 0.316135366 0.475785878 0.476611916 0.400833048 0.051419642 Capric acid 3.533948847 4.046525146 2.765568836 2.202514499 0.600523742 2.763730691 2.090802891 1.600771181 1.515913703 2.409638254 2.554366477 4.884091574 3.466005225 1.105568562 1.117745669 2.04508413 0.725013603 3.066345285 2.324095402 2.34971611 0.92856567 13.23267054 7.283174024 2.173173982 0.571698506 3.017482776 3.012471063 4.483306256 1.561933609 4.031900059 3.630928593 12.98530102 2.518013372 4.799699402 15.43211637 0.801820623 1.883442473 2.191774563 2.622717124 1.967555786 3.804440691 7.22930377 1.795799249 1.127536225 2.153635828 1.637326445 5.538428852 1.228850802 2.390711553 3.986093899 0.805285936 1.994766561 9.749618118 2.363568568 1.80977444 5.393093102 2.6917324 3.333760838 1.24945151 1.432478861 1.43249697 2.896078488 2.944314604 1.330357881 1.555447182 2.977470579 2.36308126 31.77734 2.003704428 3.670291098 1.200737202 1.499912714 0.838066555 1.885982868 2.460810323 9.34761577 4.358693889 0.771712145 2.08266399 1.520373215 1.852443989 4.440928828 10-Hendecenoic acid 0.469066008 0.613795903 0.515262894 0.804735258 0.376229552 0.204099496 0.20721208 0.224956811 0.266235588 1.231031674 0.640074758 0.587941988 0.243844502 0.36556072 0.127284611 0.665955329 0.351493304 0.496853786 0.450027892 0.223584396 0.279866038 0.430400418 0.211730049 0.395591668 0.241564153 0.605585445 0.490270608 0.482310973 0.245426651 0.486026183 0.600033629 0.435857302 0.51019654 0.548015462 0.56346859 0.205877946 0.618139302 0.803264945 0.198701469 0.271194947 0.64382595 0.818779445 0.068500798 0.069214321 0.49685132 0.416491306 0.179956719 0.142395996 0.496981256 0.357856281 0.343439877 0.247372773 0.232259933 0.465867741 0.492210686 0.635696645 0.581943861 1.180950618 0.348404037 0.307220597 0.598609777 0.974272885 0.593408259 0.649368441 0.316825309 0.601071954 0.931870556 0.454386925 0.522481973 0.377110132 0.387592831 0.746026511 0.496174508 0.449373108 0.392650506 0.361826936 0.509149186 0.35437154 0.380753476 0.360311177 0.858088104 0.348258075 Glycochenodeoxycholic acid 0.64492166 2.171803915 4.797621467 3.870786858 2.648323866 6.553870439 3.032636349 2.278876649 2.216678888 3.394340092 6.362885337 2.352926662 2.550880483 3.173952324 6.246887632 2.58392022 1.522141105 0.294438997 4.165117091 0.30436479 3.645747214 9.006822127 9.827984659 1.70110021 4.030698499 1.895168977 4.370708184 0.747070313 0.311410752 0.465024762 4.225870371 9.130220563 4.280193465 0.508039283 6.316770946 4.598908207 2.353583317 0.473007595 5.743850781 2.191487281 37.98774189 3.265359123 2.992782694 3.218779375 1.324913095 3.748484936 3.371657148 4.432648405 0.009328378 1.590516415 3.832117429 4.368619881 3.38396372 4.710092421 1.660126276 4.15512979 1.132393412 0.084555966 2.534445152 6.752872943 1.189516185 0.778755958 11.63278166 5.42845421 3.593240246 0.534782734 3.145270471 1.194709383 0.525474435 1.588445596 1.35095109 3.082858528 2.49321688 2.670714739 2.015724044 91.74661341 0.307000037 2.49410971 3.369422632 0.301353231 0.774005504 2.212689242 Glycodeoxycholic acid 0.215100948 0.13762956 0.235750744 0 0.072559095 0.427905744 0.03569892 0.374712198 0.485126087 0.121031532 0 0.109622812 0.783255739 0.636651765 0.784067688 0.129443992 0.443387058 0.10503305 0 0 0.011287107 0 0 0.094140784 1.099493789 0.178557847 0 0.106338883 0.020313803 0.122399878 0 0 0.00221392 0.109113563 1.945099549 0 0 0 0 0 0.009420006 0 0.616009444 0.640194323 0 0 0.062757177 0.007262397 0.146338075 0.23716515 0.084667873 0 0.218912775 0.004337313 0.105752874 0 0 0 0.37616062 0 0.037810505 0.12350641 0.140431157 0.320345622 0.130448911 0.086071305 0 0 0.127993389 0.351236169 0 0.036286289 0 0.191228131 0.437750603 1.695251302 0 0.034965637 0 0.059271303 0.260112962 1.249669448 5-Dodecenoic acid 2.121324456 1.425895185 0.74934197 0.779834471 0.418330877 0.981814517 0.501278542 0.557958169 0.693265773 0.768784352 0.995927995 0.620112816 0.194862469 0.852580404 0.284219949 0.492706429 0.16781424 1.627271968 0.510181185 0.510874674 0.314131082 0.538056123 0.427896567 1.370387755 0.131413537 2.0208373 1.144004426 2.02051052 0.483627189 1.906508935 1.011153921 0.619094509 1.070567525 2.118247569 0.81506073 0.173988562 0.681845585 0.95235921 0.141656139 0.3082482 1.405516277 0.691651939 0.164971367 0.227821405 0.634351982 0.912589467 0.226671461 0.33685839 1.537319784 1.420734921 0.156755313 0.197827764 0.447089754 0.860396365 0.541789663 0.585166576 1.031387346 1.915938629 0.429172653 0.463055127 1.00401849 1.387487953 0.733568128 0.721038565 0.390221981 0.85544697 1.512342054 5.752421021 0.949151666 1.049254518 0.195815984 0.964206655 0.5455441 0.149576295 0.623352085 0.856963377 1.335676789 0.254763716 0.531017982 0.966990588 0.96476152 0.479084725 Lauric acid 2.54779589 6.206631414 1.404387721 1.343448132 0 2.528874212 2.472574826 1.268892117 0 1.51463745 1.605804815 1.48081143 6.752765063 0 1.726860535 2.207292025 1.847107693 1.173399627 2.02574388 3.370034912 1.491378076 3.218089019 8.658674135 1.614809404 0.958380138 4.366789622 2.264767661 6.906616748 1.558425499 7.081779376 2.201907537 4.514617928 1.225316809 8.787643009 3.249178898 2.316100731 2.046386517 1.159957571 0.756750937 0 3.380791009 3.162406211 2.509731481 1.220000416 1.990529498 2.053593292 3.057781832 1.373147027 1.607345308 3.046308677 1.281760336 2.114436075 1.668226074 0.576914315 1.316236435 0.157635948 1.861909814 3.071891729 1.335454418 1.574047003 0.440600371 1.996024792 4.735782477 1.713054928 2.046657521 1.550806139 0.752988813 4.601685881 2.819891133 1.114536862 1.803231981 0 1.301140603 3.150430565 1.320052131 5.178292253 2.985731862 0.922404131 2.576682374 0.314331972 2.923824035 1.266396258 Myristoleic acid 1.23 0.458 0.271 0.48 0.294 0.971 0.35 0.135 0.168 0.688 0.21 0.571 0.347 0.422 0.199 0.554 0.128 0.619 0.52 0.4 0.267 1.1 1.69 0.944 0.204 2.4 1.08 1.41 0 1.35 1.06 1.04 0.974 1.39 1.41 0.0596 0.397 0.364 0.0548 0.233 0.691 1.17 0.626 0.635 0.481 0.462 0.331 0.37 0.815 0.911 0.165 0.439 0.567 0.24 0.632 0.312 0.483 0.918 0.271 0.322 0.393 0.568 0.417 0.233 0.221 0.717 0.499 0.66 0.703 0.696 1 0.92 0.315 0.0932 0.497 1.68 0.917 0.123 0.338 0.504 0.698 0.382 Myristic acid 8.203725892 7.337752357 10.01886944 12.64816767 16.87865669 13.88805712 4.342615486 15.00691771 22.50910032 22.41337149 11.96269679 27.99990404 15.43522096 51.04487676 14.8641958 14.38793501 5.27490137 0 11.27503651 12.25159812 13.40937772 10.93677858 14.37831985 16.33246008 4.777768668 15.32228888 19.48070553 16.21912782 6.547506649 12.10456948 17.12911892 9.787302079 21.63436862 10.70731342 0 14.20786962 7.20331634 11.63149296 3.004293578 69.74124838 11.01069794 12.05724373 9.830423494 13.63124983 4.631531602 12.80361062 3.685252022 11.40501086 9.36489708 10.59059749 7.240327769 18.70923892 35.68956436 0 14.2131575 67.06121282 15.95758384 10.96991479 7.534657971 5.335640554 29.21469992 10.21286893 10.66804515 7.263794795 11.75147922 9.677019074 19.60841061 2.986247311 11.4121054 0 1.654039014 46.42577544 48.56730104 4.38662049 8.895381606 17.44715425 7.085413502 11.27804984 9.860640082 4.298244128 6.937067335 0.167647401 Pentadecylic acid 1.415124009 1.536697564 1.918597375 1.511696376 4.325575689 2.344121501 1.465043045 0.795346877 1.359923355 2.638733714 0.424009972 1.873812621 4.224589438 2.024909823 0.949696256 2.047692172 1.690242746 3.700336229 3.541531259 2.160309977 1.41271644 2.484681838 2.938768097 1.818777282 1.213570929 4.030461865 3.825983409 2.734450586 3.086093792 2.285633325 2.738907229 3.015960298 2.851480914 2.204792383 4.004231898 1.459774899 4.062494291 1.162342033 0.574330628 1.368404167 2.882284433 3.330200228 1.583327279 1.896771504 1.661337864 1.196318215 0.90382623 0.986106969 1.966521832 2.342305191 0.777757765 1.535108738 3.024949602 2.585520549 1.9607727 1.353341358 1.633354845 1.589707165 2.421951806 1.365677064 0.947947896 0.966491069 2.625617449 0.733091625 1.224961619 2.317237298 1.526948878 0.860250476 2.803446034 1.851161384 2.345349898 2.349071835 1.853941272 1.963221101 2.951775784 4.343313128 2.018020291 0.655544391 2.146863752 1.489846537 1.667932418 1.469690852 Palmitoleic acid 46.63586197 26.53748457 16.12660573 32.81192127 26.94309122 34.87739937 18.42869979 13.94765641 15.85758672 30.6152857 14.74677151 19.14942839 25.27650909 21.27233779 18.09135318 22.31433331 15.3408876 36.83075049 36.89324129 19.75425332 17.49279853 27.70348837 29.77853635 40.05264328 14.25069337 59.28875001 56.79395718 30.95951412 17.2092253 28.77989283 51.22652646 24.01003677 52.89918053 34.50196445 27.28343795 6.744898212 32.49769278 26.53935101 5.268218198 8.72521341 31.72787919 27.46646405 32.60395595 29.29203026 21.53211012 17.68120572 4.806981719 15.08006961 35.66536394 39.91124835 10.33454576 11.31351559 18.20196586 17.48916904 24.64591185 9.740568827 22.08753466 33.92527335 18.75871183 15.42472196 20.52810468 25.30109265 17.66627852 11.03359483 17.22555362 32.09099845 29.26720114 23.86844019 30.22551594 37.61028448 14.87456585 37.96981483 15.71623496 7.481584953 19.64780746 28.72675346 25.24845023 9.587133942 24.8704344 29.54865077 21.99394133 12.54360114 alpha-Linolenic acid 28.48813814 23.33702064 27.18383927 32.72860973 9.778773038 22.5471168 22.61685987 24.81592638 22.0253577 34.80261378 14.22978917 8.601363593 14.44243759 22.65414572 13.04272027 18.33334087 3.90908586 24.09200848 15.79858386 15.82037318 10.66971325 14.13266397 22.328777 26.06193514 12.31444108 19.30105252 33.6362601 13.48706189 15.35946644 11.74132883 33.1781083 13.2506936 35.36602943 14.09735046 8.852662344 3.998046214 14.61930413 15.10181491 2.471633648 8.338792961 15.03975063 15.41213737 7.633200774 6.952897898 11.21842101 15.85379852 9.748174267 10.69644172 24.53243139 18.31641625 11.55111497 5.368365479 5.421069964 7.662948736 9.216856365 4.261786304 31.47737514 43.7682931 9.40621653 11.97452324 13.4333223 12.44351854 9.073774684 12.24089224 10.551825 12.57866854 20.7832471 20.84301449 13.32534435 17.87255233 4.622236959 21.26486468 8.154461043 4.789291751 10.79346356 6.768526918 13.00240134 9.498509521 5.472122385 17.47144918 11.711998 14.06750924 gamma-Linolenic acid 3.991471877 3.344359275 6.238521042 4.574878132 4.167021013 16.77806008 11.07863872 8.072971639 7.965806383 5.672230809 6.564949511 1.023533577 4.488499905 4.333383262 4.289075061 6.420085415 1.537583912 6.149193395 4.016859439 4.753065761 3.446778999 3.688598087 5.702232783 6.62211776 4.621385316 7.554723673 13.01317528 4.537424946 4.177551696 3.872239931 11.97025846 3.410517538 10.81803494 4.12585306 1.630848759 3.20042047 2.193811621 2.842317534 0.759048787 2.958234205 5.039991096 2.003193248 8.462024729 7.817641755 3.035947978 3.187890255 2.18278961 7.012128912 3.67496848 6.408727106 2.968118319 4.601113892 2.504005817 2.162737813 5.017218442 0.471439768 5.01089792 7.835278908 2.54613621 5.226022549 2.662820135 1.615366727 3.326188656 2.24991696 3.542119771 6.854682851 3.405707235 4.141645363 3.149221184 3.038894414 4.49322592 4.693377482 1.960964832 1.076872577 4.096142113 1.948996591 1.912674254 4.917078452 5.174191244 5.060541964 2.73882388 2.509043072 Linoleic acid 767.9530138 727.8734499 680.1487543 777.4421917 590.6599825 696.3967882 664.468445 748.6790375 703.93247 675.2780048 521.8290544 554.9334297 583.6927324 587.6731093 644.4724891 542.973017 413.5964123 738.4873017 892.9672777 645.6470737 525.054906 727.5668031 768.8778501 695.3176403 538.6528984 666.9757536 1043.800677 617.714894 640.8383458 534.4631308 1064.382906 709.7637539 1084.796496 618.3233987 513.1846935 337.3682406 827.4925267 595.98256 232.1855247 324.7935354 794.0475228 693.1922 525.9335051 425.9613508 673.3231229 802.2554352 357.216204 508.3132637 804.7573525 834.2640171 427.1388607 455.0998355 467.9902846 653.2135477 631.3883308 578.0688297 637.3816941 939.3753808 658.3390451 486.4947477 725.4534963 607.5535655 904.8605398 500.0323874 702.3760113 698.3253716 864.146436 904.4446457 545.3285644 636.0594987 393.280048 607.9618332 533.9600334 388.6345563 474.9710847 558.7261725 504.0444115 684.7724247 587.9923067 585.2500798 610.0230568 527.9107649 Linoelaidic acid 5.809598355 4.214824541 5.300827615 4.131710615 3.565524733 5.226935932 6.362670577 6.212379344 5.793219768 4.122474345 3.982345722 2.429086635 6.256954638 3.2568043 2.738353094 3.817194078 2.865867431 5.124541521 5.328843036 5.097018022 4.312904703 8.375982379 7.059643134 5.751747641 3.611452696 7.657931787 8.69308758 4.579381691 2.599173733 3.597667854 7.734300482 8.100411403 7.814971085 5.976592297 3.499337962 1.029051825 4.572621672 5.055459229 1.444533665 1.415794673 6.906966594 3.943390219 4.124362586 3.36832381 3.523824833 4.801333943 2.770252942 3.404008472 4.914229632 6.457202514 3.108330882 3.337554043 5.438174366 3.374622809 4.491153294 3.22762234 3.65985762 6.691530157 2.392069374 3.353293203 3.310980349 5.165946514 7.109680399 3.036384372 4.318306908 6.923006908 6.663329267 11.00197806 3.576148825 4.108398662 3.97430521 3.543256041 3.308621559 3.324517938 3.833104656 6.107411672 2.1936685 5.620567953 3.965918447 3.582432328 6.443628776 4.449923567 EPA 1.40440717 2.478614706 6.176959522 8.320389936 9.295270177 10.81141034 11.66146228 5.141945675 4.726734675 2.916305194 6.777934816 3.232903211 2.399846809 7.103347366 3.303821541 10.90249684 1.484331811 3.366975067 18.20526961 3.026141171 2.266080362 2.182764888 4.217741513 6.508408746 3.241681607 4.524211592 3.634435117 2.813129828 2.554241854 2.433734294 3.426117379 2.114633893 3.518482501 2.991931736 5.891411358 5.679126717 2.347141233 2.372017156 5.119781705 7.178938152 3.725712035 5.693321692 8.274586268 7.739800939 5.556931568 2.864360808 2.764437377 9.094103061 3.263569805 8.768427065 2.779531666 4.663820677 5.23907644 3.146795556 4.499565506 3.197736745 5.824206089 6.19481753 5.621508304 7.558112457 1.287200183 1.816512304 4.220806316 13.25760184 6.250719409 3.410388327 5.514276135 2.201945151 2.823054875 5.385642109 4.230468988 8.198835164 1.555265091 4.946278595 2.659439658 2.382343949 2.641842828 3.806113591 5.552901017 4.723967007 7.303497483 1.869002646 Arachidonic acid 63.01634295 53.77258812 71.33901732 47.38148993 51.8143003 90.60467837 100.8024165 115.52193 109.5372382 34.94455897 51.08650953 60.02515626 81.48691367 63.14296296 72.47957622 80.34074696 74.66880563 74.77776091 86.85165964 60.83413419 41.01602342 70.96412994 65.3424166 79.05578149 50.68885756 53.43525317 79.24511716 60.16252788 54.53793834 54.84276348 75.29057313 70.59126516 72.91702455 63.63209515 55.25028481 66.77622099 92.63166541 69.18024775 44.96067236 73.84747903 107.5364292 105.4858365 103.0078119 99.17174879 97.30487866 106.5541283 38.77539814 100.3511764 93.34962613 106.4730343 25.87130066 74.74695633 90.50737671 90.86898756 113.2535633 75.00741316 80.14072144 117.3617505 118.2599842 89.93527338 50.28224145 84.40433981 122.1665207 61.73215527 118.43936 72.18314635 51.90194066 63.67908034 73.72857696 93.3015267 109.4601143 83.81935836 63.40901299 71.23370147 88.34500664 67.99314036 57.51682737 107.0340451 139.550273 67.41667609 72.80692049 90.055584 Bishomo-gamma-linolenic acid 3.539737971 4.074118104 4.427261945 4.250290777 2.210596751 6.503569059 6.650529772 4.715245037 3.504125813 4.191431126 2.970321269 3.262980678 3.574330463 3.028807062 5.785118647 3.618636108 3.002388682 2.573630621 5.563384067 4.706153561 3.846829518 3.65993372 5.761574581 3.237645647 4.244513594 4.855924559 7.427231962 3.379809311 3.979489853 2.888428305 7.51676303 3.503257021 4.998928032 3.464125768 1.649187161 3.63836794 7.604365269 4.482987018 1.972227259 2.682822184 7.298648859 7.086899509 8.418884533 7.594247514 6.910133469 5.652319041 1.583807295 5.599824011 5.594594146 8.035883467 2.364663102 6.206259509 4.328904827 3.950703405 7.681136083 3.33483343 4.400449499 10.81829184 7.183119333 8.228267993 2.213663866 5.783759624 11.85747409 3.148573529 5.554200675 6.156903082 2.456003044 3.687520039 2.748581559 3.680701145 6.122078597 5.252669069 2.864408486 3.137988744 3.125699239 6.000736185 2.613530936 7.01638074 9.334682615 5.842687952 6.228629685 2.988083003 DHA 20.89190135 18.22158526 18.25127639 31.49820204 11.79263362 16.35064412 25.1684337 24.88812108 25.64377995 13.20381594 16.3670773 16.1275906 13.71407236 18.74008737 14.68948223 13.86698291 14.04236926 18.52466002 38.14929161 14.39280389 10.36227391 11.9745406 9.327531058 15.54777641 9.128419513 11.76332565 23.68463864 11.41309354 12.99523155 10.49765849 19.5853262 11.50249706 21.41179161 11.71516247 12.98379823 15.31460441 19.9338508 17.06420719 10.10753445 10.58906709 19.08654496 25.74803663 16.39697844 16.0023803 21.23843831 30.65797302 11.68293954 17.78203647 28.35171669 26.92253352 6.372387224 11.75548749 30.7103972 19.51315544 31.45017122 27.46182256 18.8590534 33.45896737 26.73660141 23.29730413 19.39329443 18.60331801 30.15718442 34.23582738 36.0621703 13.04451357 26.34505178 24.6751788 14.51476311 24.04571337 22.89443525 18.65272948 16.66060433 17.75643995 16.68094465 10.72292175 13.15028209 22.63627638 32.45239186 18.68295968 18.11446073 13.1015239 DPA 4.838924742 4.328973539 7.710766938 5.912700585 3.405328033 8.533662974 9.838124241 6.888627339 5.599042913 3.908961181 4.002795484 2.658097552 2.779594182 4.932656146 4.181397907 5.126116532 2.731455772 5.298286788 7.761336694 2.738078394 2.672848644 3.384690102 6.445190811 5.74982378 3.036917857 4.907310711 6.421941535 4.005059152 2.317044181 3.86751077 5.532111586 3.445921938 4.773310889 4.600204984 2.779546287 2.89519128 5.259387763 3.264750368 1.91780755 4.232657365 6.022498988 5.168509176 5.737694084 4.889760144 4.57783968 5.498589895 1.960811097 6.447426764 5.519808028 7.440767955 2.290382635 3.494878658 4.184046165 3.212192419 6.020604124 2.950517836 5.60708129 8.135861803 7.145730168 5.714222472 2.767181755 3.825698883 5.645294918 6.668506939 5.576583001 4.751236617 3.58743587 4.90903102 5.177482716 5.817873777 5.002544235 4.731328259 1.96179648 3.07727999 4.250202883 3.967144946 3.813335317 5.117398021 7.844039021 5.189425864 4.911566135 5.540042594 Docosapentaenoic acid (22n-6) 2.291324335 2.032573373 1.340217847 1.329922867 0.55724939 1.811254119 1.636067747 1.926094667 1.688198227 1.163375212 1.178420003 0.989617876 1.266573704 0.638660967 1.4616763 1.242280979 2.124939405 1.698379699 1.505844103 1.41359364 1.123696114 1.217063973 0.9989709 1.518453067 1.024300453 1.423073812 2.544471963 1.24145073 1.424975623 1.175885618 2.348919131 1.203132683 2.061145032 1.348068947 0.661468343 1.070575153 2.652483372 2.176604294 0.361931604 1.013959696 2.261668649 3.6316776 3.187064763 2.881154544 1.846626156 2.405009249 0.428581425 2.572138286 2.963309091 2.478132806 0.639584077 1.293638891 2.852662641 1.438634002 3.46019076 1.49715246 1.882628595 4.454781997 2.498201364 2.249768655 0.726908862 2.246110129 2.62633779 1.093877302 2.177851846 2.582346633 1.639500449 1.317587612 1.932666747 1.584201604 2.506654866 1.364890874 1.920107313 1.212537108 2.127326928 2.064417353 1.24146261 2.987924954 3.676251424 1.297916781 1.530155912 1.665700883 Adrenic acid 5.150044616 2.819076425 1.704477332 1.110480411 0.67690203 3.880700267 5.808165931 5.843629595 3.999807716 1.040763459 1.481193824 1.223488203 1.477884234 1.218836644 2.017495427 2.456565967 2.100615902 3.132331977 1.54485898 1.386460913 1.37261486 2.478596791 1.987385802 3.732388194 0.99875816 2.360450314 5.074548121 1.805914028 1.163881743 1.754218991 4.715733641 2.457061731 3.125278423 2.019287842 0.982630628 0.770623277 4.370629003 3.11617965 0.325049199 0.985132225 3.510015312 4.152211813 4.46109164 3.767829002 2.485708896 3.452294502 0.263366456 3.229690472 3.502642329 3.577486405 0.35538948 1.401509602 1.933639098 1.783308755 4.623785199 1.139329177 2.147258355 5.583249811 3.019048213 2.982267431 1.449860229 2.74852481 4.595427678 1.752743997 2.822446826 4.754010388 1.680486714 1.811677887 3.496149712 2.586418026 4.750856192 1.926672792 1.051809746 1.4395484 4.770605636 4.396554899 2.310755826 3.547163143 9.73615595 2.459141258 2.253326328 5.733383771 Succinic acid 17.17734106 9.917165892 15.16367901 12.02292213 5.821845949 10.33256791 8.296767561 6.700713884 5.703500107 11.36495058 9.335033494 8.206551139 6.733128491 8.428810584 9.113288376 13.07088963 9.306080201 14.68595659 13.16100312 8.836687469 10.55299179 8.159758271 8.497446088 8.50894086 6.386918721 4.9820721 6.450527424 9.432757716 7.255449128 8.798289139 8.25656171 6.999535407 6.26644211 9.703576533 8.636175919 4.398527395 9.732853342 10.27837678 5.384350309 2.98681304 15.21427365 7.504830979 11.71964567 10.77311146 10.03534492 6.305091612 4.307713212 7.301463723 5.517893082 11.69032042 10.63964214 6.051468562 3.640207451 7.380966553 4.090283016 4.479720633 4.76561896 6.870404512 7.081333902 3.675766313 4.99491773 4.139746813 5.550370427 7.56393322 9.008589518 6.423791301 7.412905951 10.05404865 6.763634549 7.180751547 8.206436656 7.254273983 2.234076861 3.232552034 4.354683866 8.287462364 3.640149004 3.935779866 5.378563036 8.79993637 7.917906163 4.679130617 Citramalic acid 0.486648102 0.404117927 0.613363056 0.452928572 0.197015671 0.605052574 0.614679798 0.531310614 0.064049277 0.446418156 0.458579687 0.099094799 0.616215471 0.128085082 0.617490957 0.599826756 0.371724913 0.250925962 0.524197354 0.625574764 0.597494415 0.500653612 0.647351719 0.506839181 0.559643383 0.489079865 0.485469904 0.430376959 0.71817945 0.441420841 0.613982321 0.557218807 0.117999583 0.429788879 0.153525891 0.44821724 0.41131415 0.52597283 0.504371305 0.090170117 0.480848679 0.490476796 0.500525661 0.486076251 0.562849554 0.475683461 0.562644828 0.676697038 0.423119536 0.398394562 0.512541891 0.421471947 0.174224028 0.268251218 0.528435217 0.210256022 0.506905417 0.635088607 0.528992251 0.724191079 0.297098296 0.394448216 0.52949982 0.625795714 0.530088818 0.53003065 0.184849759 0.466266375 0.538018275 0.084744435 0.54792225 0.090500641 0.105225371 0.38550744 0.489581731 0.450667722 0.400874777 0.467062388 0.724366439 0.101663446 0.479992347 0.454092448 Palmitic acid 1324.300568 1557.22859 934.3192482 1190.327285 530.9043551 1751.022915 488.2562065 1295.605972 511.0140607 1827.11084 1123.2413 420.58973 1304.133226 498.6764487 1177.941472 1159.048316 944.8365618 582.9932521 338.2380607 1117.850646 1024.637767 389.6779101 348.9990399 1773.968299 955.5265207 1321.439255 2286.293784 1129.641938 1312.874479 938.918062 1128.791311 1054.630971 385.1688193 1153.037355 505.2370033 1222.564641 2024.290876 940.5459743 444.8347839 288.7569295 1114.344719 1471.335065 867.3677565 1531.760785 632.9399946 1719.204014 93.57015312 728.3730226 1777.571416 1348.285876 1009.319915 1054.776822 512.245249 407.7716015 2075.01199 472.4112281 1056.444566 1204.671648 1995.212912 1387.909476 401.3043172 1309.277377 936.436091 494.1717207 1107.286577 1247.449357 393.9475099 0 1399.97436 602.350602 1056.014375 583.9209006 525.7012349 1157.413809 1371.63342 1853.258486 1387.700948 1194.781024 1035.357745 451.6098379 1215.633133 1317.691585 Margaric acid 1.955314783 2.371677223 1.858773566 1.040172384 8.046080854 2.19685297 0 1.465137075 3.877438169 7.738740486 0 3.110567535 3.434368478 4.755054442 0.73851367 0.516500073 0.790572083 3.930162034 0 0.57479275 1.704008578 0 0 3.553874552 0.719827558 1.623138181 3.524846246 1.537108456 4.220284956 1.566696524 0 0.916144999 1.077399779 1.25810292 5.60409148 3.05674244 6.771559383 0.631081084 2.927957057 2.215303659 1.164004438 3.538413129 0 2.019400121 0.426964462 7.032835787 0.924689502 0.531186084 6.390971261 2.911734291 3.189361353 3.146103155 6.064674041 2.61213234 10.00535954 4.293582069 3.30493772 1.890414554 7.848134897 6.009097162 3.169769527 4.16201062 2.060764529 1.797145837 1.946901992 0.744239541 3.249552433 0 3.410842841 5.049851396 5.636495941 5.150191293 4.566111365 5.154434917 3.736228854 3.362857333 6.684001307 2.02040578 1.198156507 2.897126465 3.741315257 2.887185397 Oleic acid 432.3859364 411.3436553 231.5724562 378.3273887 244.1201099 246.4245433 199.3667185 295.9983529 273.0787559 385.1634432 268.413495 211.0590123 156.092742 253.0408987 168.5835138 184.3440203 136.6692258 384.1712923 357.3227256 224.890566 134.3954619 291.5473832 328.5047053 356.2049865 162.0251839 342.1103385 464.9857141 308.1452051 217.2050568 261.1289387 432.9954266 290.4926695 413.8213056 299.6914249 254.1602049 99.44542056 335.773414 357.8213643 68.63023524 79.72471471 354.8524884 265.7677989 173.6852719 157.9476069 265.1258916 258.5448012 80.38568671 162.3152792 454.8181524 356.2224644 129.6260476 103.8108383 173.2487145 191.9041104 335.0153773 136.2042103 302.5020007 470.4011517 165.9433734 179.1294642 311.2107565 358.9308831 227.5262828 184.8985866 241.6705536 320.2616838 397.6527332 307.7644139 279.7350394 324.7436839 167.3160476 331.6506422 197.16379 124.2589026 214.2148481 323.1447584 223.310362 176.2316255 252.0851882 224.2803592 242.7824986 222.3008057 6-Octadecylenic acid 53.67421273 49.52816606 28.89368238 47.42425154 1.823055542 30.7710148 24.4904216 36.15546193 0.947649738 47.41243706 33.2904636 1.756683179 20.1938392 0.912526104 20.86587814 23.92660578 16.71731772 2.149367875 44.17723198 28.03688925 17.13228251 35.88201984 42.83666655 46.22202205 20.4238505 42.07797371 59.32374694 38.85457716 26.33078801 34.01309678 55.14693553 36.0307143 1.540416815 38.34784294 2.762064832 11.83753931 42.18864428 44.30726851 8.91401236 0.600453765 45.13465507 34.48355558 21.36629169 19.11595752 33.39831098 31.84897648 10.08228723 20.73269067 58.12753203 46.05959406 16.25620078 12.84710591 3.358405641 1.36071375 42.03833668 1.21387674 38.06043554 59.32820584 20.85665644 22.9208763 1.25702945 44.85392929 28.11020058 23.22743707 30.72381694 40.65462591 1.995493458 37.84082452 35.21024345 1.831526756 20.77742473 1.545494687 1.414631186 15.18267962 27.83355158 40.01508789 28.07971419 21.50862348 31.74286171 1.03228305 31.32136237 27.63043162 Nonadeca-10Z-enoic acid 1.063034201 0.588293539 0.606328824 0.678246199 0.336313404 0.218381568 0.280266258 0.286079385 0.20731577 0.990780936 0.231617907 0.213163696 0.169822992 0.244667821 0.196131015 0.354531196 0.052969924 0.525210632 0.726465587 0.366566924 0.199425582 0.465940437 0.663779101 0.855306997 0.069748399 0.697464136 0.670294796 0.688073662 0.34756723 0.548785439 0.612386078 0.466821211 0.345610018 0.660457456 0.674850393 0 0.756366968 0.396927499 0.035786781 0.009654504 0.791939425 0.816012325 0.255074613 0.176343962 0.467680618 0.570339199 0.093951504 0.268201546 1.098429557 0.760392148 0.011474113 0.085650483 0.294810424 0.232939363 0.76355667 0.127307318 0.4555245 1.070530013 0.225372134 0.34809456 0.290056569 0.692404514 0.695895749 0.510987334 0.579727597 0.531827011 0.589337512 0.528876022 0.715451106 0.442664581 0.447808152 0.45288542 0.151794588 0.199133239 0.458401909 0.775104163 0.526231256 0.22092921 0.551387531 0.199748001 0.657312552 0.304839706 CAR 2:0 275.0320504 175.782296 63.88596765 90.44765312 81.3474647 102.4249612 54.94452105 104.2120674 110.9444473 88.59336224 126.1143291 116.9443509 96.2435254 107.6909726 86.14488366 76.24509414 84.98598575 166.5319619 99.82218898 97.70718244 57.01731807 131.6234774 84.86250689 111.0819559 75.87849287 124.9212036 116.9319431 127.9064851 106.3022721 108.8187229 115.4476608 122.2741658 116.8702769 126.6596159 148.6177145 90.86786615 127.7115967 192.8039006 73.02073063 74.54606796 107.4797749 106.6603218 94.97716067 91.47039903 144.4843495 157.5005146 77.70246769 61.30059411 227.9294566 34.56138876 108.2398136 83.10596311 47.74796291 68.08993326 89.10922076 67.87630951 80.8835143 103.9731434 71.30783761 104.357116 152.5652308 117.3061585 89.522855 85.68944074 57.35385874 86.55610282 147.8769279 155.4616694 159.0861573 94.94789653 81.7769276 83.05067171 74.35474549 79.09367485 163.0880318 93.13389605 127.0608884 29.2463316 170.2924938 77.20995969 90.76920501 116.6851292 CAR 3:0 27.69359173 1.160277477 1.385255489 2.80016643 2.145721692 2.913358246 2.102014217 2.153476459 1.988692583 0.850149534 3.029801104 3.075651537 1.439208977 1.527597579 2.613662104 2.349058329 4.586130191 1.260507026 7.686333256 2.747730553 0.98477096 4.58761812 5.075677778 0.570425267 2.236412928 2.36867963 1.849236751 2.764588126 1.508283017 1.536011798 2.41268898 2.926192612 1.599288046 1.590356962 2.252914249 1.759429631 1.524629573 1.8069327 0.903448705 1.371722662 1.858107506 2.019226401 1.824666108 1.183695818 5.24968904 1.470620737 5.067590025 3.637697806 1.097587719 0.631586131 4.908187462 3.433560906 2.204430111 1.487020531 1.010880363 1.933520365 1.255513556 2.271885296 1.373703733 1.291084408 1.977141929 1.174442819 2.39816934 3.240186742 2.912782227 3.046275411 1.502662063 3.307624905 1.249537034 0.769776516 3.054708758 1.152475488 1.392772933 1.533460535 1.23054462 1.418036547 1.43632167 0.932145534 26.91373547 1.908954184 12.73400622 1.676790207 CAR DC3:0 0.253514635 0.045635122 0.062876691 0.014519679 0.103362787 0.249270161 0.007032685 0 0.167656103 0.079700784 0.118454191 0.069929228 0 0.105848292 0.035800631 0.060626345 0.136026329 0.143539199 0.257450039 0 0.048497374 0.020516185 0.081689232 0.059886108 0.101325532 0 0.275887378 0.113966192 0.039667441 0.177798489 0.097215946 0.05368949 0.318351459 0.122239107 0.196961433 0.022019026 0.083036384 0.330883269 0.206192259 0.127817031 0.159806985 0.15990585 0.219745564 0 0.09544902 0.086587283 0.103366176 0.046894388 0.014580528 0.016000824 0.214945571 0.086913566 0.114201658 0.150763135 0.078037981 0.138587717 0 0.056844803 0.235054901 0.083229344 0.220328988 0.075014884 0.158068372 0.075101726 0.114896221 0.051541954 0.164416226 0.112692499 0 0.146587423 0.080410259 0.235824476 0.080554441 0 0.081832051 0.038379121 0.063869619 0.014828244 0.054924999 0.180595515 0 0.166190131 CAR 4:0 0.468767631 0.116390381 0.196308245 0.387497311 0.374539743 0.143009784 0.092797484 0.211863176 0.260699283 0.116326575 0.467794851 0.740904506 0.238467136 0.319820405 0.150993753 0.256498707 0.539683555 0.190943497 0.528511648 0.140757479 0.114620122 0.429689809 0.268259795 0.101195946 0.111307356 0.279030708 0.167702314 0.184782011 0.134675239 0.111890781 0.17188513 0.416331693 0.169790678 0.136995878 0.469648295 0.210432814 0.168063797 0.54023605 0.191310348 0.16543565 0.20147312 0.354462896 0.099350884 0.12303568 0.247070061 0.241403312 0.333084945 0.14871163 0.164701652 0.098136036 0.218647933 0.168349853 0.765250976 0.128960844 0.368548955 0.444749869 0.35362497 0.229396604 0.190027315 0.228105879 0.216514287 0.262315193 0.187627906 0.443546263 0.785076442 0.169220339 0.221344089 0.202697296 0.118468711 0.126112958 0.366387177 0.178410993 0.265243623 0.398769696 0.244986304 0.323431237 0.371677742 0.063199228 1.006427188 0.240845341 0.333517404 0.39440329 CAR 4:0;2Me 0.106836924 0.063247948 0.021620682 0.155962956 0.158269888 0.107801935 0.092400507 0.122265707 0.121971208 0.023501208 0.262056289 0.136368626 0.058591654 0.132733076 0.048591114 0.126980294 0.12627914 0.05513904 0.169056908 0.061110762 0.2072861 0.203326468 0.065822655 0.014166601 0.095986721 0.063398494 0.177815323 0.032910874 0.071689132 0.039739361 0.177749595 0.241721119 0.165610258 0.041265757 0.125264039 0.046894737 0.059019614 0.166291259 0.095592566 0.111985556 0.117589515 0.168124301 0.052380439 0.044530836 0.136566456 0.035091791 0.09360485 0.051721542 0.08966695 0.034805242 0.169209289 0.11507947 0.197984845 0.103836196 0.070161903 0.206784482 0.179307191 0.150966558 0.06975629 0.038626938 0.123968847 0.145741848 0.130502602 0.126176866 0.178672714 0.123081037 0.130676354 0.135329087 0.06113387 0.061430879 0.139371319 0.127785486 0.0763788 0.149076886 0.021168099 0.080626256 0.063432102 0.099473849 0.230418816 0.12374276 0.077741789 0.036261744 CAR 4:0;3Me 0.098591153 0.069899517 0.078390533 0.203833984 0.117865492 0.144582458 0.086590885 0.126320289 0.138246852 0.027559353 0.251932494 0.254185575 0.08812137 0.175468148 0.068357424 0.175015821 0.232254534 0.097254363 0.256305201 0.091394956 0.065902364 0.241138731 0.100621851 0.029342816 0.123794975 0.079564326 0.286702888 0.044221489 0.092549665 0.037015842 0.278511578 0.27539614 0.274547637 0.051985238 0.283782797 0.293319306 0.121201702 0.474714492 0.157163122 0.164712299 0.198639253 0.330470223 0.08954773 0.095029696 0.18406446 0.089651319 0.208999513 0.192922586 0.058032972 0.115965707 0.247105539 0.123282418 0.291814987 0.199469953 0.172511805 0.369669169 0.110507191 0.20058245 0.098299111 0.143674043 0.200941282 0.278595675 0.140248305 0.272828164 0.386235803 0.311215269 0.207376601 0.199166845 0.103039355 0.110244248 0.274430806 0.247421528 0.075091768 0.140964571 0.037642587 0.12503517 0.097317775 0.33451751 0.399594122 0.324700383 0.129560134 0.129243501 CAR 4:0;OH,Me 2.77215231 0.089631539 0.02205684 0.154472083 0.133263334 0.15516018 0.149051461 0.066684847 0.057483155 0.057982205 0.13175597 0.065793515 0.059123308 0.034012635 0.112963261 0.122178384 0.065059745 0.07713309 0.422148465 0.116410528 0.382547294 0.188084906 0.105062052 0.030447925 0.077468033 0.064636474 0.125213055 0.152401281 0.053705912 0.096583664 0.182202212 0.120649326 0.09222824 0.09264481 0.061562043 0.065532773 0.043697014 0.138633521 0.045914429 0.07467615 0.074717488 0.104510926 0.080910779 0.047341568 0.269077684 0.018196759 0.312225977 0.155138039 0.054513144 0.035444102 0.17412809 0.10216748 0.06906836 0.071969459 0.074887966 0.1123404 0.047747617 0.130988204 0.016440007 0.096845979 0.079976627 0.077315648 0.157092131 0.209877282 0.164015532 0.145552783 0.043562317 0.092074375 0.053761209 0.037454027 0.125994066 0.072575006 0.050981993 0.080342045 0.068136063 0.078196075 0.05132921 0.040300307 1.55216129 0.067316369 1.281112135 0.049791531 CAR DC5:0 0.173852276 0.190935749 0.066919967 0.114176441 0.122318753 0.18268841 0.081993881 0.171944586 0.196330892 0.044933442 0.198574535 0.109866419 0.136208997 0.040607588 0.097022927 0.130993664 0.102289462 0.108366152 0.098457391 0.177598241 0.147657982 0.129682827 0.093364005 0.121262167 0.073782455 0.110401951 0.200390378 0.054858393 0.138118219 0.080304255 0.234899609 0.127507903 0.163544254 0.07629334 0.253437483 0.035987458 0.193889148 0.134281628 0.118098689 0.200017523 0.161889226 0.195684061 0.053691903 0.050855824 0.074081111 0.045327095 0.122065372 0.037403634 0.159576133 0.060594357 0.180654289 0.066050445 0.078060162 0.106080706 0.129636327 0.146248265 0.150405799 0.142923979 0.089720199 0.069509069 0.139059079 0.216665054 0.099504576 0.230219718 0.172391307 0.243771237 0.229326541 0.230070529 0.13386241 0.135608014 0.101669281 0.254560265 0.119496909 0.061415741 0.107142625 0.039258776 0.085783359 0.08907825 0.289575421 0.102737434 0.057566886 0.132025762 CAR 6:0 0.013257839 0.010267678 0 0.026423081 0.015567915 0 0 0.002365169 0.040699465 0.01994399 0.003071052 0.033864979 0 0.032210811 0 0 0 0.094633329 0 0 0 0.002097241 0 0 0 0.062542515 0.000982059 0.018850552 0 0.014203844 0 0.008233091 0.036869245 0.024779145 0.130752826 0.015971761 0.008612162 0.118869361 0.015693691 0.058139594 0 0 0 0 0 0.100351991 0.014840393 0 0.170562754 0.054170304 0.031083448 0.007400428 0.063450145 0.081440413 0.071726167 0.087897855 0.129265102 0.0348691 0.067606821 0.05354172 0.144712108 0.174199078 0 0.027512487 0.010572776 0 0.136573592 1.708264614 0.006510755 0.335134448 0.03219038 0.01584278 0.0726196 0.002176032 0.038698817 0.001756277 0.140755615 0 0 0.105020493 0.026814801 0.014065401 CAR 8:0 0.304484372 0.206661441 0.085293042 0.346996697 0.09083591 0.209466097 0.062844246 0.118778117 0.152616593 0.254223147 0.291684415 0.124994555 0.061225393 0.176310464 0.038683685 0.072366752 0.037955436 0.377078587 0.078345775 0.113446459 0.053695067 0.292628304 0 0.198943566 0.037382687 0.417008004 0.185011959 0.443932086 0.101138216 0.419173247 0.189501458 0.293392059 0.19533094 0.470031865 0.638585651 0.144975641 0.125485103 0.462054419 0.217620306 0.217913223 0.129349426 0.083583682 0 0 0.149523806 0.31058494 0.201543951 0.072175514 0.732132605 1.054756129 0.172782956 0.177657446 0.121258166 0.376414077 0.2810796 0.422891413 1.246710072 0.312383858 0.518457592 0.271174744 0.468831993 0.976210263 0.20230111 0.416042436 0.198646476 0.16404439 0.561954766 20.52886231 0.185544586 2.042854221 0.156757815 0.090461169 0.211752686 0.117344028 0.116128564 0.137590595 0.722368118 0.118369424 0.140827488 0.581844039 0.368268308 0.171181439 CAR 10:0 0.652011455 0.578874977 0.24179687 0.699450939 0.175905443 0.489719213 0.204520032 0.271684691 0.252594519 0.503158423 0.880674082 0.283878879 0.216264272 0.365558015 0.145881175 0.192864104 0.163828909 0.600215297 0.22342966 0.357167637 0.183819552 0.679452903 0.102541074 0.501647447 0.171063368 0.773958429 0.275628859 0.794412986 0.337615989 0.680093894 0.290939867 0.64814971 0.243701217 0.829977478 0.605030956 0.284419345 0.289953694 0.777371569 0.397156931 0.305196152 0.346148357 0.311823649 0.04440797 0.046547566 0.405079295 0.416591812 0.319615703 0.204665899 0.990565301 1.420631285 0.25194294 0.359368994 0.225681874 0.519569713 0.460398392 0.672268778 1.954559124 0.681369134 0.815164061 0.414409017 0.62776062 1.427704076 0.579180867 0.726748491 0.424133071 0.40668447 0.78015515 23.04211718 0.466073327 2.594822924 0.309892574 0.292962881 0.331062623 0.252786716 0.18365586 0.434145158 1.127312099 0.281549026 0.338286001 0.888282318 0.600293279 0.372295563 CAR 12:0 0.179082151 0.228739533 0.089312551 0.196569932 0.086969896 0.180007785 0.075998157 0.147009578 0.144428387 0.119846152 0.295888802 0.164824369 0.080349482 0.155275296 0.048745695 0.079433488 0.084512324 0.236074969 0.098105509 0.120340096 0.064441101 0.235722951 0.053558731 0.250600892 0.068010806 0.256349486 0.16011773 0.243378084 0.124426717 0.217749697 0.16009272 0.233241564 0.14609254 0.265024305 0.19680414 0.070496306 0.214280368 0.289044929 0.110759952 0.092014017 0.597187909 0.190063566 0.048380566 0.048699145 0.187266304 0.128984874 0.069402446 0.063635717 0.238053586 0.204706309 0.084270507 0.178940831 0.077208309 0.097265335 0.109829433 0.144391156 0.263569009 0.204273305 0.171269462 0.102829289 0.133732821 0.265426052 0.21695431 0.134355495 0.100903248 0.235360744 0.184557493 2.51704418 0.224268567 0.350780418 0.108440921 0.135008565 0.074324317 0.060785136 0.077520099 0.215133777 0.213164276 0.081531847 0.141822575 0.219397936 0.163680366 0.103807871 CAR 14:0 0.053328897 0.057112717 0.022731726 0.055452693 0.026182732 0.052002377 0.022048249 0.022481203 0.020865571 0.045759809 0.07366213 0.060368199 0.034302563 0.043530103 0.027870975 0.041742652 0.022678204 0.034835104 0.040659258 0.033965482 0.030844119 0.057582844 0.036199754 0.062534197 0.024065194 0.060023413 0.035929423 0.075156707 0.036894835 0.064228726 0.036608026 0.056048346 0.028396287 0.080108625 0.05241425 0.024179951 0.034026416 0.055158198 0.035910126 0.041583833 0.136577808 0.062420085 0.020773894 0.020797902 0.056810111 0.030945536 0.024615843 0.01881982 0.065639184 0.044645664 0.057345068 0.090195845 0.028503418 0.024992231 0.029471207 0.026668181 0.032921667 0.031181639 0.025630658 0.024092121 0.024813979 0.051383769 0.053475096 0.027116375 0.027653643 0.037450568 0.031414836 0.267192585 0.058198441 0.047574329 0.021031165 0.03482795 0.021972119 0.015774581 0.014096453 0.038234561 0.018144844 0.016928348 0.017911489 0.023557506 0.040984567 0.023982264 CAR 16:0 0.397659727 0.421740962 0.187052414 0.489147037 0.228815374 0.354736206 0.245084111 0.237899678 0.224319887 0.472356966 0.627013258 0.3515426 0.247466639 0.299717943 0.313972512 0.431745987 0.217347354 0.276681606 0.340842979 0.313288557 0.281127156 0.336848373 0.224751103 0.458168413 0.266227243 0.328643643 0.308103702 0.520844769 0.319936572 0.467745416 0.3065897 0.33790465 0.250351271 0.537299962 0.261504472 0.234402106 0.288260876 0.318111028 0.260498105 0.27132106 0.41792682 0.435986013 0.253595151 0.274638289 0.397905649 0.302203607 0.182092538 0.136880948 0.438518094 0.256731141 0.416648299 0.536639953 0.235545879 0.203828069 0.262016529 0.152625806 0.236283619 0.236374623 0.207337291 0.250066542 0.191994574 0.292647472 0.283215518 0.218701249 0.233838572 0.185985807 0.190943876 0.441205412 0.284649132 0.262743518 0.246906415 0.247413549 0.22691825 0.189621462 0.146756048 0.305502485 0.147380369 0.167976906 0.223685428 0.238465462 0.225315469 0.240583876 CAR 18:1 0.76988936 1.03143925 0.435760452 0.930867303 0.497315651 0.59076813 0.230434022 0.388976017 0.31933196 1.355286108 0.991170974 0.545006496 0.574221067 0.657733799 0.563308839 0.820431746 0.289016939 0.367983736 0.770615928 0.493279704 0.597274859 0.650812391 0.448020268 1.035849605 0.66508267 0.536018974 0.550973769 0.832640564 0.49848906 0.762318982 0.539545121 0.654588768 0.450753164 0.837303681 0.486178977 0.550069677 0.296968004 0.49612229 0.398557703 0.377642714 0.76396005 0.451421091 0.198848432 0.218292721 0.501693843 0.403472504 0.291164824 0.225951069 0.834467732 0.464489693 0.623758152 0.682892062 0.215791497 0.340389037 0.362554058 0.24970267 0.485856914 0.218572515 0.170581799 0.248391922 0.351807171 0.464559706 0.288332614 0.261343321 0.34261483 0.180880931 0.277109967 0.766755542 0.453305483 0.355013479 0.07793435 0.53294056 0.317799721 0.216530315 0.05206377 0.133812612 0.030701156 0.249963651 0.057162276 0.112597083 0.307058415 0.163300459 CAR 18:2 0.788703614 1.008643911 0.510628872 0.682403474 0.417185654 0.679121005 0.641625191 0.653627742 0.606117622 0.846471295 0.684847115 0.420376102 0.505353728 0.706359234 0.647264229 0.785818295 0.291300261 0.388517371 0.609745638 0.43743003 0.687208663 0.816879755 0.372117882 0.846516781 0.519665691 0.424755798 0.723522665 0.514340842 0.436862038 0.450362835 0.709077805 0.825414558 0.623444681 0.538217592 0.289622593 0.319304334 0.315548949 0.516483067 0.368338203 0.313100723 0.633617235 0.456120235 0.212776375 0.212050273 0.401307177 0.505216874 0.451889565 0.212161576 0.576013238 0.393203084 0.709587204 0.573525085 0.19420052 0.479714844 0.294488248 0.338700669 0.397713721 0.249076328 0.305552053 0.334053409 0.64603077 0.246697664 0.371806979 0.31264261 0.24353156 0.228391994 0.399480372 1.044094195 0.283791582 0.318877966 0.140730433 0.304226895 0.243111572 0.187611921 0.057065124 0.099395874 0.066803336 0.317416428 0.154815886 0.236782708 0.268747263 0.250589871 CAR 18:0 0.751472222 0.86056891 0.44118729 0.879865954 0.522069924 0.607951079 0.228610058 0.363856521 0.287817146 1.373803122 0.90964414 0.530654476 0.561692315 0.646909382 0.514623322 0.735605 0.340598069 0.295846134 0.88588396 0.475645247 0.574000217 0.667820006 0.381402954 1.1317596 0.591864063 0.589270838 0.428198362 0.832851118 0.650773789 0.791773037 0.555565276 0.590733549 0.473827714 0.848108128 0.451411997 0.617353715 0.337229375 0.51903878 0.443112357 0.316197351 0.814013965 0.453387022 0.253526986 0.189579583 0.557645159 0.427685688 0.318185715 0.153006684 0.805274893 0.419668489 0.685381335 0.773401134 0.284295203 0.32424201 0.299432009 0.267506652 0.518641541 0.248504153 0.253471841 0.277792373 0.353149717 0.454178756 0.319431265 0.209834923 0.362273642 0.180621815 0.234224104 0.810371973 0.402339467 0.319086531 0.127081482 0.489758697 0.323998254 0.173307517 0.04113186 0.257709845 0.096700422 0.208585274 0.09571471 0.108928322 0.281194094 0.187099398 Fructose 6-phosphate 6.088172517 2.420830387 1.009178638 1.560408445 0.756423558 1.642444093 8.118984675 9.630055778 7.295776808 1.399644674 0.923460283 1.465031971 0.501434385 1.029680422 2.145826686 0.675183227 2.155090447 3.340069179 0.439548585 0.678415605 0.319186632 2.014027306 1.405251804 3.39028262 0.477196638 0.46682099 1.59834968 1.061054624 0.680468454 0.881472726 0.647403963 0.79313268 1.216108766 0.861175718 1.207694977 0.087619404 7.712324672 4.020996776 0.525569054 0.749140991 0.281684063 3.21061296 5.661658513 5.656874098 2.752758496 0.161062206 0.7720064 1.253131285 0 0.230512662 0.202521564 0.174016286 0.887086959 1.05555715 0.062328095 0.57726938 0.488705826 1.16911504 0.325011366 1.070216913 0.702552939 0.828126609 0.44815705 0.757768505 0.448841309 4.944118531 0.802345813 0.04448859 3.865902513 0.764677011 1.564987409 1.418747133 1.006630217 0.448679658 6.377743387 4.44811286 2.771636053 0.710618175 8.344966646 2.490311761 1.636526304 12.00309831 Ribose 5-phosphate 17.85101594 7.831904721 4.764038358 7.992715959 0 5.259455259 22.91211263 26.68884685 10.76519907 2.615564407 1.071816507 2.211310891 1.325713189 0.508198253 8.595165577 2.017053705 6.027752018 1.651260183 3.175597114 1.732984875 5.197632332 8.012591366 0.77281467 14.22255674 2.108532859 2.789955408 1.952875724 4.799088276 2.375504294 2.431090253 6.979219972 7.549098412 1.231920521 1.92260637 0.234063277 2.024585546 8.041422592 6.712722678 1.250927502 1.853657607 5.418958026 4.840632466 18.56948635 6.412943377 5.041481633 3.461531819 0.923996657 0.92317617 1.413071558 1.401644922 2.83496421 4.420544378 0.770183802 0.975222918 1.093785662 0.351106346 2.413484495 6.677670904 0.676126162 1.424428108 0.922211909 2.094642033 4.465431274 4.343181983 0 21.33360908 0 3.953574532 13.86905504 0 2.767096069 2.021897102 0 4.466888844 14.93319771 7.430687233 1.943852347 2.469671227 39.11001787 1.370361655 1.243035388 15.87582379 Glucose 6-phosphate 4.646670898 3.618896495 1.477246104 2.069534894 0.34233118 1.002270408 12.68192717 13.24865599 11.98241625 1.165260209 2.113311899 1.812460963 0.946496334 0.84826967 2.233612721 1.554645216 2.64429323 4.233625949 0.31463714 0.622393692 0.568373461 1.902752476 1.371658816 4.134009207 0.374853886 0.512587395 0.702453472 0.964359096 0.625681697 0.796417834 1.261856103 1.945837341 1.132406852 0.934196198 1.250362535 0.533487989 8.676476718 5.378859683 1.334962354 1.142206397 1.026569926 5.489200213 8.935219093 9.344413168 4.491146041 1.397351859 0.167818714 0.889160942 0.770595275 0.451083538 0.32155373 0.637467124 0.637295769 1.087638678 0.796704505 1.369970579 0.901930024 1.885931403 0.566848124 1.609580267 0.753893854 0.859834718 1.84288654 1.187958662 0.931148845 4.235475484 0.661277184 1.003673134 3.931200161 0.886272369 2.610603906 1.417213192 0.73414876 2.285630429 8.537562715 4.704411401 4.178378129 0.426765908 6.840978038 2.77186439 0.975764661 12.02669437 Norvaline 382.2999452 4.131929099 11.12767598 12.98990332 5.211693265 25.99553704 29.46820097 6.349232574 2.334179942 5.398088327 11.18897643 4.195692009 3.22568353 1.403861102 22.17466218 9.450735639 9.172361485 3.010818642 36.80447693 11.10432625 11.31483532 18.26881963 16.5936911 4.447472251 10.90024234 6.434406387 7.247356455 18.8135658 3.726665045 11.35005101 11.46964249 10.04553739 3.02994536 10.26423797 4.63933694 4.448450749 2.749585719 2.366770108 2.285623234 0.183329487 8.195602681 2.546752815 7.916457437 3.712225745 22.72344588 2.357192191 28.68560993 22.2263054 1.305696263 10.02700087 16.87491253 13.6038147 2.0243975 3.826937434 3.056437581 1.999856197 4.673955243 9.036319669 6.259802384 4.495824959 2.734559873 2.55913261 7.215374056 14.60151959 13.9100406 13.06987814 3.080434067 16.13465744 5.540930817 4.088760122 5.213268898 3.876801718 2.647579354 3.24456575 5.505776241 4.042036767 4.234969907 7.910154805 129.1621126 4.262429592 109.0710534 4.788956282 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB ID PubChem CID InChi key Smiles Formula Mass Class Cone(V) Collision (eV) Ionization mode Reference RT (min) Ion Pairs Measured RT (min) Melatonin HMDB0001389 896 DRLFMBDRBRZALE-UHFFFAOYSA-N CC(=O)NCCc1c[nH]c2ccc(cc12)OC C13H16N2O2 232.121178 Organoheterocyclic compounds 30 26 ES- 4.56 230.9>143.8 4.612 5-Amino-levulinic acid HMDB0001149 137 ZGXJTSGNIOSYLO-UHFFFAOYSA-N NCC(=O)CCC(O)=O C5H9NO3 131.058244 Fatty acids 46 25 ES- 3.35 265>136.8 3.453 3,4-Dihydroxymandelic acid HMDB0001866 85782 RGHMISIYKIHAJW-UHFFFAOYSA-N OC(c1cc(O)c(O)cc1)C(O)=O C8H8O5 184.037175 Benzenoids 46 16 ES- 3.33 317.9>299.9 3.428 Anserine HMDB0000194 112072 MYYIAHXIVFADCU-QMMMGPOBSA-N C[n]1c[n]cc1C[C@@H](NC(=O)CCN)C(O)=O |&1:7| C10H16N4O3 240.122241 Amino acids and peptides 40 26 ES+ 0.64 376>124 0.896 Ribonic acid HMDB0000867 5460677 QXKAIJAYHKCRRA-BXXZVTAOSA-N OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)=O |&1:2,4,6| C5H10O6 166.04774 Carbohydrates 40 18 ES- 1.95 300>210 2.019 5-Hydroxylysine HMDB0000450 3032849 YSMODUONRAFBET-UHNVWZDZSA-N N[C@@H](CC[C@@H](O)CN)C(O)=O |&1:1,4| C6H14N2O3 162.100443 Amino acids and peptides 40 18 ES+ 0.8 298.1>99.8 0.848 2-Methyl-4-pentenoic acid HMDB0031158 549519 HVRZYSHVZOELOH-UHFFFAOYSA-N CC(CC=C)C(O)=O C6H10O2 114.06808 Fatty acids 40 10 ES- 6.55 250>113.8 6.655 10Z-Heptadecenoic acid HMDB0060038 5312435 GDTXICBNEOEPAZ-FPLPWBNLSA-N CCCCCC/C=CCCCCCCCCC(O)=O C17H32O2 268.24023 Fatty acids 40 10 ES- 13.66 402.2>402.1 12.878 Sarcosine HMDB0000271 1088 FSYKKLYZXJSNPZ-UHFFFAOYSA-N CNCC(O)=O C3H7NO2 89.047679 Amino acids and peptides 50 15 ES+ 1.58 225>151.8 1.641 Lactulose HMDB0000740 11333 JCQLYHFGKNRPGE-FCVZTGTOSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O)O[C@@H]1[C@@H](CO)O[C@](O)(CO)[C@H]1O |&1:1,2,4,6,9,12,13,17,21| C12H22O11 342.116215 Carbohydrates 50 18 ES- 3.28 476.1>235.9 3.382 Carnitine HMDB0000062 10917 PHIQHXFUZVPYII-ZCFIWIBFSA-N C[N+](C)(C)C[C@@H](O)CC([O-])=O |&1:5| C7H15NO3 161.105194 Carnitine 40 20 ES+ 1.7 297.2>238.2 1.873 Citrulline HMDB0000904 9750 RHGKLRLOHDJJDR-BYPYZUCNSA-N NC(=O)NCCC[C@@H](N)C(O)=O |&1:7| C6H13N3O3 175.095692 Amino acids and peptides 40 15 ES- 1.76 309>265.9 1.809 Alanine HMDB0000161 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N C[C@@H](N)C(O)=O |&1:1| C3H7NO2 89.047679 Amino acids and peptides 30 10 ES+ 1.8 225>207.9 1.906 Maltose HMDB0000163; HMDB0000186 439186; 440995 GUBGYTABKSRVRQ-PICCSMPSSA-N; GUBGYTABKSRVRQ-QKKXKWKRSA-N OC1O[C@@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |&1:3,6,8,10,13,15,17,19,21|; OC1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |&1:3,6,8,10,13,15,17,19,21| C12H22O11 342.116215 Carbohydrates 34 11 ES- 3.28 476.1>457.9 3.371 Myristelaidic acid HMDB0062248 5312402 YWWVWXASSLXJHU-AATRIKPKSA-N CCCCC=CCCCCCCCC(O)=O C14H26O2 226.19328 Fatty acids 50 27 ES- 12.64 360.2>136.8 12.073 Lysine HMDB0000182 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N NCCCC[C@@H](N)C(O)=O |&1:5| C6H14N2O2 146.105528 Amino acids and peptides 30 10 ES+ 0.82 282.1>83.8 0.881 Histidine HMDB0000177 6274 HNDVDQJCIGZPNO-YFKPBYRVSA-N N[C@@H](Cc1c[nH]c[n]1)C(O)=O |&1:1| C6H9N3O2 155.069477 Amino acids and peptides 40 12 ES+ 0.8 291>273.9 0.871 Arginine HMDB0000517 6322 ODKSFYDXXFIFQN-BYPYZUCNSA-N NC(=N)NCCC[C@@H](N)C(O)=O |&1:7| C6H14N4O2 174.111676 Amino acids and peptides 40 12 ES+ 0.67 310.20>293.00 0.941 Ornithine HMDB0000214 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N NCCC[C@@H](N)C(O)=O |&1:4| C5H12N2O2 132.089878 Amino acids and peptides 40 10 ES+ 0.8 268.00>70.00 0.845 Glutamine HMDB0000641 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N NC(=O)CC[C@@H](N)C(O)=O |&1:5| C5H10N2O3 146.069143 Amino acids and peptides 40 12 ES+ 1.6 282.00>114.00 1.609 Glutamic acid HMDB0000148 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N N[C@@H](CCC(O)=O)C(O)=O |&1:1| C5H9NO4 147.053159 Amino acids and peptides 40 12 ES+ 3.25 265>114 3.367 Cystine HMDB0000192 67678 LEVWYRKDKASIDU-IMJSIDKUSA-N N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O |&1:1,6| C6H12N2O4S2 240.023852 Amino acids and peptides 70 20 ES+ 2.391 376.1>166.1 2.457 Carnosine HMDB0000033 439224 CQOVPNPJLQNMDC-ZETCQYMHSA-N NCCC(=O)N[C@@H](Cc1c[nH]c[n]1)C(O)=O |&1:6| C9H14N4O3 226.106591 Amino acids and peptides 40 12 ES+ 0.88 362.1>314.9 0.888 Dimethylglycine HMDB0000092 673 FFDGPVCHZBVARC-UHFFFAOYSA-N CN(C)CC(O)=O C4H9NO2 103.063329 Amino acids and peptides 50 18 ES+ 1.66 239>151.8 1.76 gamma-Aminobutyric acid HMDB0000112 119 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O C4H9NO2 103.063329 Fatty acids 40 10 ES- 1.92 239>221.9 1.899 Serine HMDB0000187 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N N[C@@H](CO)C(O)=O |&1:1| C3H7NO3 105.042594 Amino acids and peptides 30 10 ES+ 1.47 241>205.9 1.509 Threonine HMDB0000167 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N C[C@@H](O)[C@H](N)C(O)=O |&1:1,3| C4H9NO3 119.058244 Amino acids and peptides 30 50 ES+ 1.92 255>219.9 1.892 Homoserine HMDB0000719 12647 UKAUYVFTDYCKQA-VKHMYHEASA-N N[C@@H](CCO)C(O)=O |&1:1| C4H9NO3 119.058244 Amino acids and peptides 30 10 ES+ 1.71 255>237.9 1.899 Creatine HMDB0000064 586 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(O)=O)C(N)=N C4H9N3O2 131.069477 Amino acids and peptides 50 18 ES+ 2.01 267>113.8 2.062 Threonic acid HMDB0000943 5460407 JPIJQSOTBSSVTP-STHAYSLISA-N OC[C@@H](O)[C@H](O)C(O)=O |&1:2,4| C4H8O5 136.037175 Carbohydrates 50 20 ES+ 2.1 272>117.8 2.164 Hydroxypropionic acid HMDB0000700 68152 ALRHLSYJTWAHJZ-UHFFFAOYSA-N OCCC(O)=O C3H6O3 90.031695 Fatty acids 40 10 ES+ 2.91 226>153.8 3.012 Gly-Pro HMDB0000721 3013625 KZNQNBZMBZJQJO-YFKPBYRVSA-N NCC(=O)N1CCC[C@@H]1C(O)=O |&1:8| C7H12N2O3 172.084793 Amino acids and peptides 40 18 ES+ 2.66 308>126.8 2.75 AMP HMDB0000045 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N Nc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |&1:10,12,19,21| C10H14N5O7P 347.063088 Purines 30 18 ES+ 2.34 483>135.9 2.414 GMP HMDB0001397 135398631 RQFCJASXJCIDSX-UUOKFMHZSA-N NC1NC(=O)c2[n]c[n]([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2N=1 |&1:9,11,18,20| C10H14N5O8P 363.058003 Purines 60 11 ES+ 2.2 499>151.8 2.289 1H-Indole-3-acetamide HMDB0029739 397 ZOAMBXDOGPRZLP-UHFFFAOYSA-N NC(=O)Cc1c[nH]c2ccccc21 C10H10N2O 174.079313 Organoheterocyclic compounds 30 18 ES+ 3.48 174.9>129.8 3.528 Lactic acid HMDB0000190 107689 JVTAAEKCZFNVCJ-REOHCLBHSA-N C[C@@H](O)C(O)=O |&1:1| C3H6O3 90.031695 Organic acids 30 14 ES+ 3.4 226>164.8 3.448 Nicotinic acid HMDB0001488 938 PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)c1ccc[n]c1 C6H5NO2 123.032029 Organoheterocyclic compounds 60 25 ES+ 3.95 259>137.8 4.085 Methylcysteine HMDB0002108 24417 IDIDJDIHTAOVLG-VKHMYHEASA-N CSC[C@@H](N)C(O)=O |&1:3| C4H9NO2S 135.035401 Amino acids and peptides 30 10 ES+ 3.19 271>205.8 3.232 3-Aminobenzoic acid HMDB0001891 7419 XFDUHJPVQKIXHO-UHFFFAOYSA-N NC1=CC=CC(=C1)C(O)=O C7H7NO2 137.0476785 Benzenoids 40 10 ES+ 3.98 273>120 3.997 Tyrosine HMDB0000158 6057 OUYCCCASQSFEME-QMMMGPOBSA-N N[C@@H](Cc1ccc(O)cc1)C(O)=O |&1:1| C9H11NO3 181.073894 Amino acids and peptides 50 10 ES+ 3.37 317.1>299.9 3.405 3,4-Dihydroxyhydrocinnamic acid HMDB0000423 348154 DZAUWHJDUNRCTF-UHFFFAOYSA-N Oc1cc(CCC(O)=O)ccc1O C9H10O4 182.05791 Phenylpropanoids 60 12 ES+ 3.31 318.1>164.8 3.317 Asparagine HMDB0000168 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N NC(=O)C[C@@H](N)C(O)=O |&1:4| C4H8N2O3 132.053493 Amino acids and peptides 40 18 ES+ 3.4 403.1>194.8 3.447 Phenylalanine HMDB0000159 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N N[C@@H](Cc1ccccc1)C(O)=O |&1:1| C9H11NO2 165.078979 Amino acids and peptides 60 10 ES+ 4.84 301.1>283.9 4.876 Kynurenine HMDB0000684 161166 YGPSJZOEDVAXAB-QMMMGPOBSA-N Nc1ccccc1C(=O)C[C@@H](N)C(O)=O |&1:10| C10H12N2O3 208.084793 Organooxygen compounds 60 18 ES+ 4.49 344.1>308.9 4.534 Aspartic acid HMDB0000191 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N N[C@@H](CC(O)=O)C(O)=O |&1:1| C4H7NO4 133.037509 Amino acids and peptides 30 11 ES+ 4.73 404.1>386.9 4.737 Aminoadipic acid HMDB0000510 469 OYIFNHCXNCRBQI-UHFFFAOYSA-N NC(CCCC(O)=O)C(O)=O C6H11NO4 161.068809 Amino acids and peptides 40 14 ES+ 4.95 432>415 5.035 Glucaric acid HMDB0000663 33037 DSLZVSRJTYRBFB-LLEIAEIESA-N OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O |&1:3,5,7,9| C6H10O8 210.03757 Fatty acids 30 10 ES+ 5 481.1>327.9 5.095 2-Hydroxy-3-methylbutyric acid HMDB0000407 853180 NGEWQZIDQIYUNV-BYPYZUCNSA-N CC(C)[C@@H](O)C(O)=O |&1:3| C5H10O3 118.062995 Fatty acids 40 10 ES- 5.37 254>235.9 5.429 4-Hydroxybenzoic acid HMDB0000500 135 FJKROLUGYXJWQN-UHFFFAOYSA-N Oc1ccc(cc1)C(O)=O C7H6O3 138.031695 Benzenoids 60 18 ES+ 5.26 274>120.8 5.312 ortho-Hydroxyphenylacetic acid HMDB0000669 11970 CCVYRRGZDBSHFU-UHFFFAOYSA-N Oc1ccccc1CC(O)=O C8H8O3 152.047345 Benzenoids 30 10 ES+ 5.86 287.8>153.8 5.905 Hippuric acid HMDB0000714 464 QIAFMBKCNZACKA-UHFFFAOYSA-N OC(=O)CNC(=O)c1ccccc1 C9H9NO3 179.058244 Benzenoids 30 10 ES+ 5.7 315.1>161.8 5.752 N-Acetylalanine HMDB0000766 88064 KTHDTJVBEPMMGL-VKHMYHEASA-N CC(=O)N[C@@H](C)C(O)=O |&1:4| C5H9NO3 131.058244 Amino acids and peptides 40 20 ES+ 5.15 402>248.9 5.135 Malic acid HMDB0000156 222656 BJEPYKJPYRNKOW-REOHCLBHSA-N OC(=O)[C@@H](O)CC(O)=O |&1:3| C4H6O5 134.021525 TCA acids 40 20 ES- 5.73 405.1>153.8 5.787 N-Acetylaspartic acid HMDB0000812 65065 OTCCIMWXFLJLIA-BYPYZUCNSA-N CC(=O)N[C@@H](CC(O)=O)C(O)=O |&1:4| C6H9NO5 175.048074 Amino acids and peptides 60 12 ES+ 5.66 446.2>292.9 5.712 2-Methylbutanoic acid HMDB0002176 8314 WLAMNBDJUVNPJU-UHFFFAOYSA-N CCC(C)C(O)=O C5H10O2 102.0680796 Fatty acids 40 10 ES- 6.17 238>56.7 6.266 Benzoic acid HMDB0001870 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(=O)c1ccccc1 C7H6O2 122.03678 Benzenoids 60 18 ES+ 6.41 258>104.8 6.458 Phenylacetic acid HMDB0000209 999 WLJVXDMOQOGPHL-UHFFFAOYSA-N OC(=O)Cc1ccccc1 C8H8O2 136.05243 Benzenoids 30 23 ES+ 6.76 272>78.8 6.876 Indoleacetic acid HMDB0000197 802 SEOVTRFCIGRIMH-UHFFFAOYSA-N OC(=O)Cc1c[nH]c2ccccc21 C10H9NO2 175.063329 Organoheterocyclic compounds 60 15 ES+ 6.78 311>129.8 6.829 Fumaric acid HMDB0000134 444972 VZCYOOQTPOCHFL-OWOJBTEDSA-N OC(=O)/C=C/C(O)=O C4H4O4 116.01096 TCA acids 40 18 ES+ 6.57 387>233.8 6.769 cis-/trans-Aconitic acid HMDB0000072; HMDB0000958 643757; 444212 GTZCVFVGUGFEME-IWQZZHSRSA-N; GTZCVFVGUGFEME-HNQUOIGGSA-N OC(=O)/C(/CC(O)=O)=CC(O)=O; OC(=O)/C(/CC(O)=O)=C/C(O)=O C6H6O6 174.01644 TCA acids 30 18 ES- 6.24 443>245.9 6.352 3-Indolepropionic acid HMDB0002302 3744 GOLXRNDWAUTYKT-UHFFFAOYSA-N OC(=O)CCc1c[nH]c2ccccc12 C11H11NO2 189.078979 Organoheterocyclic compounds 30 14 ES+ 7.33 325.1>129.8 7.371 4-Hydroxyphenylpyruvic acid HMDB0000707 979 KKADPXVIOXHVKN-UHFFFAOYSA-N OC(=O)C(=O)Cc1ccc(O)cc1 C9H8O4 180.04226 Benzenoids 60 10 ES+ 8.69 451.1>297.9 8.806 Azelaic acid HMDB0000784 2266 BDJRBEYXGGNYIS-UHFFFAOYSA-N OC(=O)CCCCCCCC(O)=O C9H16O4 188.10486 Fatty acids 40 10 ES- 7.83 459.2>288 7.886 Ketoisovaleric acid HMDB0000019 49 QHKABHOOEWYVLI-UHFFFAOYSA-N CC(C)C(=O)C(O)=O C5H8O3 116.047345 Fatty acids 60 10 ES+ 9.44 387.1>233.9 9.489 Ketoleucine HMDB0000695 70 BKAJNAXTPSGJCU-UHFFFAOYSA-N CC(C)CC(=O)C(O)=O C6H10O3 130.062995 Keto acids 30 10 ES+ 10.05 401.1>247.9 10.132 3-Methyl-2-oxovaleric acid HMDB0000491 47 JVQYSWDUAOAHFM-UHFFFAOYSA-N CCC(C)C(=O)C(O)=O C6H10O3 130.062995 Keto acids 30 10 ES+ 9.94 401.1>247.9 10.03 Phenylpyruvic acid HMDB0000205 997 BTNMPGBKDVTSJY-UHFFFAOYSA-N OC(=O)C(=O)Cc1ccccc1 C9H8O3 164.047345 Benzenoids 30 10 ES+ 10.12 435.1>281.9 10.145 Methylmalonic acid HMDB0000202 487 ZIYVHBGGAOATLY-UHFFFAOYSA-N CC(C(O)=O)C(O)=O C4H6O4 118.02661 Fatty acids 50 14 ES+ 6 389.1>235.8 6.091 Glycine HMDB0000123 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N NCC(O)=O C2H5NO2 75.032029 Amino acids and peptides 30 18 ES- 1.44 209>136.8 1.48 Guanidoacetic acid HMDB0000128 763 BPMFZUMJYQTVII-UHFFFAOYSA-N NC(=N)NCC(O)=O C3H7N3O2 117.053827 Amino acids and peptides 50 10 ES- 1.75 251>209 1.793 Gluconolactone HMDB0000150 7027 PHOQVHQSTUBQQK-SQOUGZDYSA-N OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O |&1:2,6,8,10| C6H10O6 178.04774 Carbohydrates 50 18 ES- 1.9 330>209.8 1.985 Glycolic acid HMDB0000115 757 AEMRFAOFKBGASW-UHFFFAOYSA-N OCC(O)=O C2H4O3 76.016045 Fatty acids 50 17 ES- 2.76 209.9>136.8 2.804 2S-Aminobutyric acid HMDB0000452 80283 QWCKQJZIFLGMSD-VKHMYHEASA-N CC[C@@H](N)C(O)=O |&1:2| C4H9NO2 103.063329 Fatty acids 46 18 ES- 2.65 237>136.8 2.667 Glyceric acid HMDB0000139 439194 RBNPOMFGQQGHHO-UWTATZPHSA-N OC[C@@H](O)C(O)=O |&1:2| C3H6O4 106.02661 Carbohydrates 40 18 ES- 2.41 239.9>136.8 2.453 Proline HMDB0000162 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N OC(=O)[C@@H]1CCCN1 |&1:3| C5H9NO2 115.063329 Amino acids and peptides 40 22 ES- 2.43 249>136.8 2.45 N-Acetylglycine HMDB0000532 10972 OKJIRPAQVSHGFK-UHFFFAOYSA-N CC(=O)NCC(O)=O C4H7NO3 117.042594 Amino acids and peptides 50 18 ES- 2.9 251>136.8 2.934 Pipecolic acid HMDB0000716 439227 HXEACLLIILLPRG-YFKPBYRVSA-N OC(=O)[C@@H]1CCCCN1 |&1:3| C6H11NO2 129.078979 Amino acids and peptides 46 20 ES- 2.76 263>136.8 2.786 Erythronic acid HMDB0000613 2781043 JPIJQSOTBSSVTP-PWNYCUMCSA-N OC[C@@H](O)[C@@H](O)C(O)=O |&1:2,4| C4H8O5 136.037175 Carbohydrates 34 20 ES- 2.05 270>136.8 2.162 N-Acetylserine HMDB0002931 65249 JJIHLJJYMXLCOY-BYPYZUCNSA-N CC(=O)N[C@@H](CO)C(O)=O |&1:4| C5H9NO4 147.053159 Amino acids and peptides 30 18 ES- 2.7 280.9>250.9 2.743 Shikimic acid HMDB0003070 8742 JXOHGGNKMLTUBP-HSUXUTPPSA-N OC(=O)C1C[C@@H](O)[C@H](O)[C@H](O)C=1 |&1:5,7,9| C7H10O5 174.052825 Organooxygen compounds 40 25 ES- 2.75 307.9>136.8 2.86 N-Acetylglutamine HMDB0006029 25561 KSMRODHGGIIXDV-UHFFFAOYSA-N CC(=O)NC(CCC(N)=O)C(O)=O C7H12N2O4 188.079708 Amino acids and peptides 50 17 ES- 2.77 322>126.8 2.867 N-Acetyl-alpha-neuraminic acid HMDB0000773 444885 SQVRNKJHWKZAKO-YRMXFSIDSA-N CC(=O)N[C@@H]1[C@H](O[C@@](O)(C[C@H]1O)C(O)=O)[C@@H](O)[C@@H](O)CO |&1:4,5,7,10,15,17| C11H19NO9 309.105984 Carbohydrates 46 20 ES- 2.21 443.1>221.9 2.331 Acetic acid HMDB0000042 176 QTBSBXVTEAMEQO-UHFFFAOYSA-N CC(O)=O C2H4O2 60.02113 Fatty acids 40 20 ES- 3.51 193.9>136.8 3.56 Valine HMDB0000883 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N CC(C)[C@@H](N)C(O)=O |&1:3| C5H11NO2 117.078979 Amino acids and peptides 50 20 ES- 3.32 251>136.8 3.35 Pyroglutamic acid HMDB0000267 7405 ODHCTXKNWHHXJC-VKHMYHEASA-N OC(=O)[C@@H]1CCC(=O)N1 |&1:3| C5H7NO3 129.042594 Organoheterocyclic compounds 46 20 ES- 3.27 263>136.8 3.367 Glucose HMDB0000122 5793 WQZGKKKJIJFFOK-GASJEMHNSA-N OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O |&1:2,6,8,10| C6H12O6 180.06339 Carbohydrates 40 12 ES- 3.34 313.9>205.8 3.459 Maltotriose HMDB0001262 439586 FYGDTMLNYKFZSV-DZOUCCHMSA-N OC1O[C@@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |w:1,&1:3,6,8,10,13,15,17,20,22,24,26,28,30,32| C18H32O16 504.16904 Carbohydrates 50 10 ES- 3.1 638.1>559.9 3.192 3-Hydroxybutyric acid HMDB0000357 441 WHBMMWSBFZVSSR-UHFFFAOYSA-N CC(O)CC(O)=O C4H8O3 104.047345 Fatty acids 34 17 ES- 3.55 238>193.8 3.647 Methionine HMDB0000696 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N CSCC[C@@H](N)C(O)=O |&1:4| C5H11NO2S 149.051051 Amino acids and peptides 40 23 ES- 3.67 283>136.8 3.703 2-Hydroxyisobutyric acid HMDB0000729 11671 BWLBGMIXKSTLSX-UHFFFAOYSA-N CC(C)(O)C(O)=O C4H8O3 104.047345 Fatty acids 40 20 ES- 3.88 237.8>151.8 3.982 2-Hydroxybutyric acid HMDB0000008 11266 AFENDNXGAFYKQO-UHFFFAOYSA-N CCC(O)C(O)=O C4H8O3 104.047345 Fatty acids 40 20 ES- 4.3 237.8>151.8 4.405 3-Hydroxyisovaleric acid HMDB0000754 69362 AXFYFNCPONWUHW-UHFFFAOYSA-N CC(C)(O)CC(O)=O C5H10O3 118.062995 Fatty acids 40 10 ES- 4.27 252>193.9 4.369 Glutaconic acid HMDB0000620 5280498 XVOUMQNXTGKGMA-OWOJBTEDSA-N OC(=O)/C=C/CC(O)=O C5H6O4 130.02661 Fatty acids 40 10 ES- 3.77 264>219.9 3.862 Isoleucine HMDB0000172 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N C[C@@H](CC)[C@H](N)C(O)=O |&1:1,4| C6H13NO2 131.094629 Amino acids and peptides 46 22 ES- 4.25 265>136.8 4.211 Leucine HMDB0000687 6106 ROHFNLRQFUQHCH-YFKPBYRVSA-N CC(C)C[C@@H](N)C(O)=O |&1:4| C6H13NO2 131.094629 Amino acids and peptides 46 22 ES- 4.36 265>136.8 4.38 Xylose HMDB0000098 135191 SRBFZHDQGSBBOR-IOVATXLUSA-N O[C@@H]1COC(O)[C@H](O)[C@H]1O |&1:1,6,8| C5H10O5 150.052825 Carbohydrates 40 12 ES- 3.88 283.8>205.8 3.989 D-Ribulose HMDB0000621 151261 ZAQJHHRNXZUBTE-NQXXGFSBSA-N O[C@@H](CO)[C@H](O)C(=O)CO |&1:1,4| C5H10O6 166.04774 Carbohydrates 40 18 ES- 4.11 284>136.8 4.276 Xylulose HMDB0001644 5289590 ZAQJHHRNXZUBTE-WUJLRWPWSA-N O[C@@H](CO)[C@@H](O)C(=O)CO |&1:1,4| C5H10O5 150.052825 Carbohydrates 30 12 ES- 4.11 284>235.9 4.276 Rhamnose HMDB0000849 25310 SHZGCJCMOBCMKK-JFNONXLTSA-N C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O |&1:1,5,7,9| C6H12O5 164.068475 Carbohydrates 40 12 ES- 4.22 298>205.8 4.348 Fructose HMDB0000660 5984 BJHIKXHVCXFQLS-UYFOZJQFSA-N O[C@@H](CO)[C@H](O)[C@@H](O)C(=O)CO |&1:1,4,6| C6H12O6 180.06339 Carbohydrates 50 12 ES- 3.88 313.9>235.9 3.907 N-Acetyl-D-glucosamine HMDB0000215 439174 OVRNDRQMDRJTHS-RTRLPJTCSA-N CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O |&1:4,5,7,9| C8H15NO6 221.089939 Carbohydrates 40 10 ES- 3.76 355.1>234.9 3.893 Propionic acid HMDB0000237 1032 XBDQKXXYIPTUBI-UHFFFAOYSA-N CCC(O)=O C3H6O2 74.03678 Fatty acids 30 18 ES- 4.36 208>136.8 4.476 Glyceraldehyde HMDB0001051 79014 MNQZXJOMYWMBOU-VKHMYHEASA-N OC[C@@H](O)C=O |&1:2| C3H6O3 90.031695 Carbohydrates 34 10 ES- 4.8 223.9>205.8 4.848 Norleucine HMDB0001645 21236 LRQKBLKVPFOOQJ-YFKPBYRVSA-N CCCC[C@@H](N)C(O)=O |&1:4| C6H13NO2 131.094629 Fatty acids 46 22 ES- 4.57 265>136.8 4.612 Homovanillic acid HMDB0000118 1738 QRMZSPFSDQBLIX-UHFFFAOYSA-N COc1cc(CC(O)=O)ccc1O C9H10O4 182.05791 Benzenoids 40 22 ES- 4.72 316>151.8 4.777 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid HMDB0002643 102959 KHTAGVZHYUZYMF-UHFFFAOYSA-N Oc1cccc(c1)C(O)CC(O)=O C9H10O4 182.05791 Phenylpropanoids 40 15 ES- 4.67 316>193.8 4.819 2-Furoic acid HMDB0000617 6919 SMNDYUVBFMFKNZ-UHFFFAOYSA-N OC(=O)c1ccco1 C5H4O3 112.016045 Organoheterocyclic compounds 40 20 ES- 5.02 245.9>149.8 5.169 p-Hydroxyphenylacetic acid HMDB0000020 127 XQXPVVBIMDBYFF-UHFFFAOYSA-N Oc1ccc(CC(O)=O)cc1 C8H8O3 152.047345 Benzenoids 40 20 ES- 4.92 286>149.8 5.029 Tryptophan HMDB0000929 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N N[C@@H](Cc1c[nH]c2ccccc21)C(O)=O |&1:1| C11H12N2O2 204.089878 Amino acids and peptides 30 20 ES- 4.99 338>208.9 5.005 Butyric acid HMDB0000039 264 FERIUCNNQQJTOY-UHFFFAOYSA-N CCCC(O)=O C4H8O2 88.05243 Fatty acids 40 10 ES- 5.23 222>136.8 5.523 Isobutyric acid HMDB0001873 6590 KQNPFQTWMSNSAP-UHFFFAOYSA-N CC(C)C(O)=O C4H8O2 88.05243 Fatty acids 40 18 ES- 5.43 222>136.8 5.333 2-Hydroxyphenylacetic acid HMDB0062635 11914 IWYDHOAUDWTVEP-SSDOTTSWSA-N OC(=O)[C@@H](O)c1ccccc1 |&1:3| C8H8O3 152.047345 Benzenoids 40 20 ES- 5.88 286>136.8 5.93 Malonic acid HMDB0000691 867 OFOBLEOULBTSOW-UHFFFAOYSA-N OC(=O)CC(O)=O C3H4O4 104.01096 Fatty acids 40 20 ES- 5.94 373>177.8 6.045 alpha-N-Phenylacetylglutamine HMDB0006344 92258 JFLIEFSWGNOPJJ-JTQLQIEISA-N NC(=O)CC[C@@H](NC(=O)Cc1ccccc1)C(O)=O |&1:5| C13H16N2O4 264.111008 Amino acids and peptides 30 18 ES- 5.78 398.1>279.9 5.83 Isovaleric acid HMDB0000718 10430 GWYFCOCPABKNJV-UHFFFAOYSA-N CC(C)CC(O)=O C5H10O2 102.06808 Fatty acids 30 18 ES- 6.37 236>136.8 6.486 N-Methylnicotinamide HMDB0003152 64950 ZYVXHFWBYUDDBM-UHFFFAOYSA-N CNC(=O)c1ccc[n]c1 C7H8N2O 136.063663 Organoheterocyclic compounds 46 18 ES- 6.83 270>149.8 6.88 Phenyllactic acid HMDB0000779 444718 VOXXWSYKYCBWHO-QMMMGPOBSA-N OC(=O)[C@@H](O)Cc1ccccc1 |&1:3| C9H10O3 166.062995 Phenylpropanoids 40 20 ES- 6.76 300>281.9 6.816 Oxalic acid HMDB0002329 971 MUBZPKHOEPUJKR-UHFFFAOYSA-N OC(=O)C(O)=O C2H2O4 89.99531 Fatty acids 30 18 ES- 6.44 359.1>149.8 6.547 Maleic acid HMDB0000176 444266 VZCYOOQTPOCHFL-UPHRSURJSA-N OC(=O)/C=CC(O)=O C4H4O4 116.01096 Fatty acids 40 20 ES- 6.66 385>233.9 6.776 Methylsuccinic acid HMDB0001844 10349 WXUAQHNMJWJLTG-UHFFFAOYSA-N CC(CC(O)=O)C(O)=O C5H8O4 132.04226 Fatty acids 40 10 ES- 6.34 401>247.9 6.439 Adipic acid HMDB0000448 196 WNLRTRBMVRJNCN-UHFFFAOYSA-N OC(=O)CCCCC(O)=O C6H10O4 146.05791 Fatty acids 40 10 ES- 6.5 415>261.9 6.605 Phthalic acid HMDB0002107 1017 XNGIFLGASWRNHJ-UHFFFAOYSA-N OC(=O)c1ccccc1C(O)=O C8H6O4 166.02661 Benzenoids 40 17 ES- 6.68 435>281.9 6.776 Pimelic acid HMDB0000857 385 WLJVNTCWHIRURA-UHFFFAOYSA-N OC(=O)CCCCCC(O)=O C7H12O4 160.07356 Fatty acids 40 10 ES- 6.85 429>275.9 6.957 Caproic acid HMDB0000535 8892 FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(O)=O C6H12O2 116.08373 Fatty acids 30 25 ES- 7.76 250>136.8 7.9 Suberic acid HMDB0000893 10457 TYFQFVWCELRYAO-UHFFFAOYSA-N OC(=O)CCCCCCC(O)=O C8H14O4 174.08921 Fatty acids 40 10 ES- 7.27 443.1>151.8 7.375 Citric acid HMDB0000094 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(=O)C(O)(CC(O)=O)CC(O)=O C6H8O7 192.027005 TCA acids 50 32 ES- 7.59 596.1>221.9 7.693 Isocitric acid HMDB0000193 5318532 ODBLHEXUDAPZAU-ZAFYKAAXSA-N O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O |&1:1,2| C6H8O7 192.027005 TCA acids 50 25 ES- 7.28 596.1>233.9 7.382 Heptylic acid HMDB0000666 8094 MNWFXJYAOYHMED-UHFFFAOYSA-N CCCCCCC(O)=O C7H14O2 130.09938 Fatty acids 40 10 ES- 8.89 264.1>136.8 9.004 Pyruvic acid HMDB0000243 1060 LCTONWCANYUPML-UHFFFAOYSA-N CC(=O)C(O)=O C3H4O3 88.016045 Organic acids 30 18 ES- 8.38 357.4>136.8 8.488 Taurochenodeoxycholic acid HMDB0000951 387316 BHTRKEVKTKCXOH-BJLOMENOSA-N C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,13,16,17,18,21,23,27,30,32| C26H45NO6S 499.296761 Bile acids 50 58 ES- 8.7 498.1>498 8.965 Cholic acid HMDB0000619 221493 BHQCQFFYRZLCQQ-OELDTZBJSA-N C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,7,10,11,12,14,16,18,22,25,27| C24H40O5 408.287575 Bile acids 40 50 ES- 10.4 542>541.9 10.438 Oxoglutaric acid HMDB0000208 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N OC(=O)CCC(=O)C(O)=O C5H6O5 146.021525 TCA acids 50 26 ES- 9.47 550.1>232.9 9.587 Glycocholic acid HMDB0000138 10140 RFDAIACWWDREDC-FRVQLJSFSA-N C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,11,14,15,16,18,20,22,26,29,31| C26H43NO6 465.309039 Bile acids 40 42 ES- 9.88 599.1>599 9.961 Glycoursodeoxycholic acid HMDB0000708 12310288 GHCZAUBVMUEKKP-XROMFQGDSA-N C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O |&1:1,11,14,15,16,19,21,25,28,30| C26H43NO5 449.314124 Bile acids 40 42 ES- 9.49 583>582.9 9.581 Caprylic acid HMDB0000482 379 WWZKQHOCKIZLMA-UHFFFAOYSA-N CCCCCCCC(O)=O C8H16O2 144.11503 Fatty acids 40 25 ES- 9.91 278.1>136.8 10.014 Isoursodeoxycholic acid HMDB0000946 127601 RUDATBOHQWOJDD-DNMBCGTGSA-N C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O |&1:1,7,10,11,12,15,17,21,24,26| C24H40O4 392.29266 Bile acids 50 50 ES- 9.81 526.1>526 9.759 Chenodeoxycholic acid HMDB0000518 10133 RUDATBOHQWOJDD-BSWAIDMHSA-N C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,7,10,11,12,15,17,21,24,26| C24H40O4 392.29266 Bile acids 40 50 ES- 11.3 526>526.1 11.097 Pelargonic acid HMDB0000847 8158 FBUKVWPVBMHYJY-UHFFFAOYSA-N CCCCCCCCC(O)=O C9H18O2 158.13068 Fatty acids 46 25 ES- 10.75 292.1>136.8 10.681 Capric acid HMDB0000511 2969 GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(O)=O C10H20O2 172.14633 Fatty acids 50 20 ES- 11.33 306.12>136.8 11.147 10-Hendecenoic acid HMDB0033724 5634 FRPZMMHWLSIFAZ-UHFFFAOYSA-N C=CCCCCCCCCC(O)=O C11H20O2 184.14633 Fatty acids 50 25 ES- 11.25 318.13>136.8 11.058 Glycochenodeoxycholic acid HMDB0000637 12544 GHCZAUBVMUEKKP-GYPHWSFCSA-N C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,11,14,15,16,19,21,25,28,30| C26H43NO5 449.314124 Bile acids 40 42 ES- 10.8 583>583.1 10.75648333 Glycodeoxycholic acid HMDB0000631 3035026 WVULKSPCQVQLCU-BUXLTGKBSA-N C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C |&1:1,11,14,15,18,20,24,26,28,30| C26H43NO5 449.314124 Bile acids 40 42 ES- 11.1 583>583.1 10.985 5-Dodecenoic acid HMDB0000529 5312378 IJBFSOLHRKELLR-FPLPWBNLSA-N CCCCCC/C=CCCCC(O)=O C12H22O2 198.16198 Fatty acids 40 10 ES- 11.82 332.1>136.8 11.489 Lauric acid HMDB0000638 3893 POULHZVOKOAJMA-UHFFFAOYSA-N CCCCCCCCCCCC(O)=O C12H24O2 200.17763 Fatty acids 30 25 ES- 12.37 334.2>136.8 11.852 Myristoleic acid HMDB0002000 5281119 YWWVWXASSLXJHU-WAYWQWQTSA-N CCCC/C=CCCCCCCCC(O)=O C14H26O2 226.19328 Fatty acids 50 27 ES- 12.54 360.2>136.8 12 Myristic acid HMDB0000806 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)=O C14H28O2 228.20893 Fatty acids 50 10 ES- 13.16 362.2>362.1 12.487 Pentadecylic acid HMDB0000826 13849 WQEPLUUGTLDZJY-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)=O C15H30O2 242.22458 Fatty acids 40 10 ES- 13.61 376.21>376.1 12.81 Palmitoleic acid HMDB0003229 445638 SECPZKHBENQXJG-FPLPWBNLSA-N CCCCCC/C=CCCCCCCCC(O)=O C16H30O2 254.22458 Fatty acids 50 10 ES- 13.3 388.2>388.1 12.5881 alpha-Linolenic acid HMDB0001388 5280934 DTOSIQBPPRVQHS-PDBXOOCHSA-N CC/C=CC/C=CC/C=CCCCCCCCC(O)=O C18H30O2 278.22458 Fatty acids 40 10 ES- 12.99 412.2>412.1 12.332 gamma-Linolenic acid HMDB0003073 5280933 VZCCETWTMQHEPK-QNEBEIHSSA-N CCCCC/C=CC/C=CC/C=CCCCCC(O)=O C18H30O2 278.22458 Fatty acids 40 10 ES- 13.1 412.2>412.1 12.416 Linoleic acid HMDB0000673 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(O)=O C18H32O2 280.24023 Fatty acids 40 10 ES- 13.47 414.3>414.1 12.73 Linoelaidic acid HMDB0006270 5282457 OYHQOLUKZRVURQ-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCCC(O)=O C18H32O2 280.24023 Fatty acids 40 10 ES- 13.66 414.3>414.1 12.878 EPA HMDB0001999 446284 JAZBEHYOTPTENJ-JLNKQSITSA-N CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(O)=O C20H30O2 302.22458 Fatty acids 40 10 ES- 12.97 436.2>436.1 12.28 Arachidonic acid HMDB0001043 444899 YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(O)=O C20H32O2 304.24023 Fatty acids 40 10 ES- 13.38 438.2>438.1 12.653 Bishomo-gamma-linolenic acid HMDB0002925 5280581 HOBAELRKJCKHQD-QNEBEIHSSA-N CCCCC/C=CC/C=CC/C=CCCCCCCC(O)=O C20H34O2 306.25588 Fatty acids 50 10 ES- 13.65 440.3>440.1 12.878 DHA HMDB0002183 445580 MBMBGCFOFBJSGT-KUBAVDMBSA-N CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(O)=O C22H32O2 328.24023 Fatty acids 40 10 ES- 13.28 462.2>462.1 12.524 DPA HMDB0006528 5497182 YUFFSWGQGVEMMI-JLNKQSITSA-N CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(O)=O C22H34O2 330.25588 Fatty acids 40 10 ES- 13.48 464.3>464.1 12.692 Docosapentaenoic acid (22n-6) HMDB0001976 6441454 AVKOENOBFIYBSA-WMPRHZDHSA-N CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(O)=O C22H34O2 330.25588 Fatty acids 40 10 ES- 13.7 464.3>464.1 12.897 Adrenic acid HMDB0002226 5497181 TWSWSIQAPQLDBP-DOFZRALJSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(O)=O C22H36O2 332.27153 Fatty acids 50 10 ES- 13.9 466.3>466.1 13.067 Succinic acid HMDB0000254 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(O)=O C4H6O4 118.02661 TCA acids 50 20 ES- 6 387>233.9 6.087 Citramalic acid HMDB0000426 441696 XFTRTWQBIOMVPK-YFKPBYRVSA-N C[C@@](O)(CC(O)=O)C(O)=O |&1:1| C5H8O5 148.037175 Organic acids 40 18 ES- 5.95 417>221.9 6.052 Palmitic acid HMDB0000220 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)=O C16H32O2 256.24023 Fatty acids 40 10 ES- 13.97 390.3>390.1 13.125 Margaric acid HMDB0002259 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(O)=O C17H34O2 270.25588 Fatty acids 40 10 ES- 14.35 404.3>404.1 13.428 Oleic acid HMDB0000207 445639 ZQPPMHVWECSIRJ-KTKRTIGZSA-N CCCCCCCC/C=CCCCCCCCC(O)=O C18H34O2 282.25588 Fatty acids 40 10 ES- 14.04 416.1>416.1 13.198 6-Octadecylenic acid HMDB0002080 5281125 CNVZJPUDSLNTQU-SEYXRHQNSA-N CCCCCCCCCCC/C=CCCCCC(O)=O C18H34O2 282.25588 Fatty acids 40 10 ES- 14.28 416.1>416.1 13.198 Nonadeca-10Z-enoic acid HMDB0013622 5312513 BBOWBNGUEWHNQZ-KTKRTIGZSA-N CCCCCCCC/C=CCCCCCCCCC(O)=O C19H36O2 296.27153 Fatty acids 40 10 ES- 14.42 430.3>430.1 13.461 CAR 2:0 HMDB0000201 7045767 RDHQFKQIGNGIED-MRVPVSSYSA-N CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C C9H17NO4 203.115759 Acyl carnitines 40 10 ES- 2.85 383>323 2.871 CAR 3:0 HMDB0000824 188824 UFAHZIUFPNSHSL-MRVPVSSYSA-N CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:5| C10H19NO4 217.131409 Acyl carnitines 40 20 ES+ 3.76 353.2>220.1 3.724 CAR DC3:0 HMDB0002095 22833583 ZGNBLKBZJBJFDG-ZETCQYMHSA-N C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CC(O)=O |&1:5| C10H17NO6 247.105589 Acyl carnitines 40 20 ES+ 6.62 518.2>220.1 5.045 CAR 4:0 HMDB0002013 213144 QWYFHHGCZUCMBN-SECBINFHSA-N CCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:6| C11H21NO4 231.147059 Acyl carnitines 40 20 ES+ 4.5 367.2>220.1 4.462 CAR 4:0;2Me HMDB0000378 6426901 IHCPDBBYTYJYIL-UHFFFAOYSA-N CC(CC)C(=O)OC(CC([O-])=O)C[N+](C)(C)C C12H23NO4 245.162709 Acyl carnitines 40 20 ES+ 5.3 381.2>220.1 5.219 CAR 4:0;3Me HMDB0000688 169235 IGQBPDJNUXPEMT-SNVBAGLBSA-N CC(C)CC(=O)O[C@@H](C[N+](C)(C)C)CC([O-])=O |&1:7| C12H23NO4 245.162709 Acyl carnitines 40 20 ES+ 5.45 381.2>220.1 5.379 CAR 4:0;OH,Me HMDB0061189 71464474 IGLHHSKNBDXCEY-UHFFFAOYSA-N CC(C)(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO5 261.157624 Acyl carnitines 40 20 ES+ 3.79 397.2>220.1 3.766 CAR DC5:0 HMDB0013130 53481622 NXJAXUYOQLTISD-VIFPVBQESA-N C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O |&1:5| C12H21NO6 275.136889 Acyl carnitines 40 20 ES+ 5.34 546.2>220.1 5.287 CAR 6:0 HMDB0000756 3246938 VVPRQWTYSNDTEA-LLVKDONJSA-N CCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:8| C13H25NO4 259.178359 Acyl carnitines 40 20 ES+ 6.22 395.2>220.1 6.365 CAR 8:0 HMDB0000791 11953814 CXTATJFJDMJMIY-CYBMUJFWSA-N CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:10| C15H29NO4 287.209659 Acyl carnitines 40 20 ES+ 7.91 423.3>220.1 8.1 CAR 10:0 HMDB0000651 11953821 LZOSYCMHQXPBFU-OAHLLOKOSA-N CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:12| C17H33NO4 315.240959 Acyl carnitines 40 20 ES+ 9.5 451.3>220.1 9.726 CAR 12:0 HMDB0002250 168381 FUJLYHJROOYKRA-QGZVFWFLSA-N CCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:14| C19H37NO4 343.272259 Acyl carnitines 40 20 ES+ 11.13 479.3>220.1 10.747 CAR 14:0 HMDB0005066 53477791 PSHXNVGSVNEJBD-LJQANCHMSA-N CCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:16| C21H41NO4 371.303559 Acyl carnitines 40 20 ES+ 12.26 507.2>220.1 11.36 CAR 16:0 HMDB0000222 11953816 XOMRRQXKHMYMOC-OAQYLSRUSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:18| C23H45NO4 399.334859 Acyl carnitines 40 20 ES+ 11.5 535.2>220.1 11.816 CAR 18:1 HMDB0005065 46907933 IPOLTUVFXFHAHI-WHIOSMTNSA-O CCCCCCCCC=C/CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C C25H47NO4 425.350509 Acyl carnitines 40 20 ES+ 11.53 561.2>220.1 11.877 CAR 18:2 HMDB0240780 51000598 MJLXQSQYKZWZCB-UTJQPWESSA-N [H]C(CCCCC)=C(/[H])CC([H])=C([H])CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C C25H45NO4 423.334859 Acyl carnitines 40 20 ES+ 11.5 559.2>220.1 11.586 CAR 18:0 HMDB0000848 52922056 FNPHNLNTJNMAEE-HSZRJFAPSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:20| C25H49NO4 427.366159 Acyl carnitines 40 20 ES+ 11.3 559.2>220.1 11.877 Fructose 6-phosphate HMDB0000124 440641 BGWGXPAPYGQALX-ARQDHWQXSA-N OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O |&1:2,5,12,14| C6H13O9P 260.029723 Carbohydrates 50 20 ES- 5.59 529>231.8 5.716 Ribose 5-phosphate HMDB0001548 439167 KTVPXOYAKDPRHY-SOOFDHNKSA-N O[C@@H]1C(O)O[C@@H](COP(O)(O)=O)[C@@H]1O |&1:1,5,12| C5H11O8P 230.019158 Carbohydrates 50 20 ES- 5.75 499>231.9 5.88 Glucose 6-phosphate HMDB0001401 5958 NBSCHQHZLSJFNQ-GASJEMHNSA-N OC1O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O |&1:3,10,12,14| C6H13O9P 260.029723 Carbohydrates 50 20 ES- 5.4 529>231.8 5.523 Norvaline HMDB0013716 439575 SNDPXSYFESPGGJ-SCSAIBSYSA-N CCC[C@@H](N)C(O)=O |&1:3| C5H11NO2 117.078979 Amino acids and peptides 80 21 ES+ 3.58 253>236 3.637 METABOLITES_END #END