#METABOLOMICS WORKBENCH dezhen_20220729_162616 DATATRACK_ID:3371 STUDY_ID:ST002244 ANALYSIS_ID:AN003664 PROJECT_ID:PR001432 VERSION 1 CREATED_ON August 8, 2022, 7:10 am #PROJECT PR:PROJECT_TITLE Multi-omics study of Friedreich's ataxia (FRDA) PR:PROJECT_TYPE Untargeted and targeted (PRM) analysis PR:PROJECT_SUMMARY Multi-omics study of plasma samples from FRDA patients and healthy controls PR:INSTITUTE University of Pennsylvania PR:LAST_NAME Wang PR:FIRST_NAME Dezhen PR:ADDRESS 421 Curie Blvd, Philadelphia, PA, 19104, USA PR:EMAIL dezhen.wang@pennmedicine.upenn.edu PR:PHONE 5312185610 #STUDY ST:STUDY_TITLE Metabolomics analysis of Friedreich's ataxia (FRDA) (part I) ST:STUDY_TYPE Untargeted and targeted (PRM) analysis ST:STUDY_SUMMARY Friedreich’s Ataxia (FRDA) is an autosomal neurodegenerative disease caused by ST:STUDY_SUMMARY the deficiency of protein frataxin. Frataxin functions in the assembly of ST:STUDY_SUMMARY iron-sulfur clusters that are important for iron homeostasis and metabolic ST:STUDY_SUMMARY functions. To identify metabolic features that can be used for potential ST:STUDY_SUMMARY biomarkers in FRDA plasma, we performed a targeted multi-omics (metabolomics, ST:STUDY_SUMMARY lipidomics, and proteomics) analysis using discovery-validation cohort design. ST:STUDY_SUMMARY Muti-omics analysis revealed that FRDA patients had dysregulated sphingolipid ST:STUDY_SUMMARY metabolism, phospholipid metabolism, citric acid cycle, amino acid metabolism, ST:STUDY_SUMMARY and apolipoprotein metabolism. Sphingolipid dysfunctions were revealed by ST:STUDY_SUMMARY decreased very long chain ceramides but unchanged long chain ceramides in FRDA ST:STUDY_SUMMARY plasma, which resulted in the increased ratio of long chain ceramides to very ST:STUDY_SUMMARY long chain ceramides. Decreased very long chain ceramides distinguished FRDA ST:STUDY_SUMMARY patients from healthy controls and showed good predictive capacities with AUC ST:STUDY_SUMMARY values from 0.75 to 0.85. Furthermore, by performing lipidomic and stable ST:STUDY_SUMMARY isotope tracing experiment in induced pluripotent stem cell differentiated ST:STUDY_SUMMARY cardiomyocytes (iPSC-CMs, we demonstrated that frataxin deficiency affected ST:STUDY_SUMMARY ceramide synthase (CerS2), and preferentially enriched long chain ceramides and ST:STUDY_SUMMARY depleted very long chain ceramides. Moreover, ceramide metabolism was ST:STUDY_SUMMARY differentially regulated in a tissue-specific manner. Finally, machine learning ST:STUDY_SUMMARY model increased the prediction of FRDA using the combination of three ST:STUDY_SUMMARY metabolites (AUC > 0.9). In conclusion, decreased very long chain ceramides are ST:STUDY_SUMMARY potential biomarkers and therapeutic target in FRDA patients. ST:INSTITUTE University of Pennsylvania ST:LAST_NAME Wang ST:FIRST_NAME Dezhen ST:ADDRESS 421 Curie Blvd, Philadelphia, PA, 19104, USA ST:EMAIL dezhen.wang@pennmedicine.upenn.edu ST:PHONE 5312185610 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - Carrier_Negative_P-16 Group:Carrier RAW_FILE_NAME=Carrier_Negative_P-16.raw SUBJECT_SAMPLE_FACTORS - Carrier_Negative_P-17 Group:Carrier RAW_FILE_NAME=Carrier_Negative_P-17.raw SUBJECT_SAMPLE_FACTORS - Carrier_Negative_P-18 Group:Carrier RAW_FILE_NAME=Carrier_Negative_P-18.raw SUBJECT_SAMPLE_FACTORS - Carrier_Negative_P-19 Group:Carrier RAW_FILE_NAME=Carrier_Negative_P-19.raw SUBJECT_SAMPLE_FACTORS - Carrier_Negative_P-20 Group:Carrier RAW_FILE_NAME=Carrier_Negative_P-20.raw SUBJECT_SAMPLE_FACTORS - Carrier_Negative_P-21 Group:Carrier RAW_FILE_NAME=Carrier_Negative_P-21.raw SUBJECT_SAMPLE_FACTORS - 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Patient_Positive_P-32 Group:Patient RAW_FILE_NAME=Patient_Positive_P-32.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-33 Group:Patient RAW_FILE_NAME=Patient_Positive_P-33.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-34 Group:Patient RAW_FILE_NAME=Patient_Positive_P-34.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-35 Group:Patient RAW_FILE_NAME=Patient_Positive_P-35.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-36 Group:Patient RAW_FILE_NAME=Patient_Positive_P-36.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-37 Group:Patient RAW_FILE_NAME=Patient_Positive_P-37.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-38 Group:Patient RAW_FILE_NAME=Patient_Positive_P-38.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-39 Group:Patient RAW_FILE_NAME=Patient_Positive_P-39.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-40 Group:Patient RAW_FILE_NAME=Patient_Positive_P-40.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-41 Group:Patient RAW_FILE_NAME=Patient_Positive_P-41.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-42 Group:Patient RAW_FILE_NAME=Patient_Positive_P-42.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-43 Group:Patient RAW_FILE_NAME=Patient_Positive_P-43.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-44 Group:Patient RAW_FILE_NAME=Patient_Positive_P-44.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-45 Group:Patient RAW_FILE_NAME=Patient_Positive_P-45.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-46 Group:Patient RAW_FILE_NAME=Patient_Positive_P-46.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-47 Group:Patient RAW_FILE_NAME=Patient_Positive_P-47.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-48 Group:Patient RAW_FILE_NAME=Patient_Positive_P-48.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-49 Group:Patient RAW_FILE_NAME=Patient_Positive_P-49.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-50 Group:Patient RAW_FILE_NAME=Patient_Positive_P-50.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-51 Group:Patient RAW_FILE_NAME=Patient_Positive_P-51.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-52 Group:Patient RAW_FILE_NAME=Patient_Positive_P-52.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-53 Group:Patient RAW_FILE_NAME=Patient_Positive_P-53.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-54 Group:Patient RAW_FILE_NAME=Patient_Positive_P-54.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-55 Group:Patient RAW_FILE_NAME=Patient_Positive_P-55.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-56 Group:Patient RAW_FILE_NAME=Patient_Positive_P-56.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-57 Group:Patient RAW_FILE_NAME=Patient_Positive_P-57.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-58 Group:Patient RAW_FILE_NAME=Patient_Positive_P-58.raw SUBJECT_SAMPLE_FACTORS - Patient_Positive_P-59 Group:Patient RAW_FILE_NAME=Patient_Positive_P-59.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_1 Group:- RAW_FILE_NAME=Positive_QC_1.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_10 Group:- RAW_FILE_NAME=Positive_QC_10.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_11 Group:- RAW_FILE_NAME=Positive_QC_11.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_12 Group:- RAW_FILE_NAME=Positive_QC_12.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_13 Group:- RAW_FILE_NAME=Positive_QC_13.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_14 Group:- RAW_FILE_NAME=Positive_QC_14.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_15 Group:- RAW_FILE_NAME=Positive_QC_15.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_16 Group:- RAW_FILE_NAME=Positive_QC_16.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_2 Group:- RAW_FILE_NAME=Positive_QC_2.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_3 Group:- RAW_FILE_NAME=Positive_QC_3.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_4 Group:- RAW_FILE_NAME=Positive_QC_4.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_5 Group:- RAW_FILE_NAME=Positive_QC_5.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_6 Group:- RAW_FILE_NAME=Positive_QC_6.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_7 Group:- RAW_FILE_NAME=Positive_QC_7.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_8 Group:- RAW_FILE_NAME=Positive_QC_8.raw SUBJECT_SAMPLE_FACTORS - Positive_QC_9 Group:- RAW_FILE_NAME=Positive_QC_9.raw #COLLECTION CO:COLLECTION_SUMMARY Venous blood was drawn in 8.5 mL purple cap Vacutainer EDTA tubes and gently CO:COLLECTION_SUMMARY invert to mix. Plasma was collected after centrifugation at 1000 g for 15 min. CO:COLLECTION_SUMMARY All samples were immediately aliquoted to Eppendorf tubes and frozen at -80 ºC CO:COLLECTION_SUMMARY until analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 20 μL plasma, was mixed with 30 μL internal standard working solution, and SP:SAMPLEPREP_SUMMARY extracted with 200 μL methanol for 10 min, and precipitated protein at -20℃ SP:SAMPLEPREP_SUMMARY for 1h. After centrifugation at 14000xg for 10 min at 4 ℃, the supernatant was SP:SAMPLEPREP_SUMMARY transferred into a new tube, dried under nitrogen, and resuspended in 50 μL SP:SAMPLEPREP_SUMMARY acetonitrile/water (75/25, v/v). 5 μL of each sample was combined to make a SP:SAMPLEPREP_SUMMARY pooled quality control (QC) sample and ran every ten samples in the long SP:SAMPLEPREP_SUMMARY sequence to monitor retention time and signal intensity drift. The remaining SP:SAMPLEPREP_SUMMARY samples (30 μL) were transferred into injection vials for metabolomic analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Ascentis® Express HILIC HPLC column (2.1 mm x 150 mm, 2.7 µm) CH:FLOW_GRADIENT 10% B for 2 min, and ramped to 30% B in 8 min, and ramped to 100 % B in 5 min, CH:FLOW_GRADIENT and maintained at 100 % B for 3 min, and back to initial 10 % B in 1 min, and CH:FLOW_GRADIENT equilibrate at initial condition for 7 min. CH:FLOW_RATE 0.25 ml/min CH:COLUMN_TEMPERATURE 35 CH:SOLVENT_A 95% acetonitrile/5% water with 10 mM ammonium acetate and 0.1% acetic acid CH:SOLVENT_B 95% water/5% acetonitrile with 10 mM ammonium acetate and 0.1% acetic acid CH:INJECTION_TEMPERATURE 4 CH:ANALYTICAL_TIME 26min #ANALYSIS AN:ANALYSIS_TYPE MS AN:OPERATOR_NAME Dezhen Wang AN:DATA_FORMAT raw #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Samples were analyzed using a Q Exactive HF (QE-HF) (Thermo Scientific, Waltham, MS:MS_COMMENTS MA) equipped with a heated electro-spray ionization (HESI) source operated in MS:MS_COMMENTS both positive and negative ion mode. To build up metabolite spectral library for MS:MS_COMMENTS targeted analysis, we ran the pooled QC samples in full scan/ddMS2 mode MS:MS_COMMENTS (untargeted metabolomics). The Full Scan settings were as follows: AGC target, MS:MS_COMMENTS 1e6; Maximum IT, 200 ms; scan range, 60 to 900 m/z. Top 20 MS/MS spectral MS:MS_COMMENTS (dd-MS2) @ 15000 were generated with AGC target = 2e5, Maximum IT=25 ms, and MS:MS_COMMENTS (N)CE/stepped nce = 20, 30, 40v. Metabolites detection and identification were MS:MS_COMMENTS performed using Compound Discovery 2.1 (Thermo Scientific, Waltham, MA) by MS:MS_COMMENTS searching against online database (mzCloud) and in-house database built on Sigma MS:MS_COMMENTS metabolomics library (LSMLS, Sigma-Aldrich) (mzValut). Well annotated MS:MS_COMMENTS metabolites (MS spectral match and retention time match) were used to generate MS:MS_COMMENTS an inclusion list (Supplementary Table 3) for targeted PRM analysis. Final data MS:MS_COMMENTS acquisition was performed in Full scan + PRM modes. The PRM settings were as MS:MS_COMMENTS follows: resolution = 15000, AGC target = 2e5, Maximum IT=25 ms, loop count = MS:MS_COMMENTS 20, isolation window = 2.0, (N)CE was optimized for each metabolite. MS:CAPILLARY_TEMPERATURE 325 MS:SPRAY_VOLTAGE 3000 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples Carrier_Negative_P-16 Carrier_Negative_P-17 Carrier_Negative_P-18 Carrier_Negative_P-19 Carrier_Negative_P-20 Carrier_Negative_P-21 Carrier_Negative_P-22 Carrier_Negative_P-23 Carrier_Negative_P-24 Carrier_Negative_P-25 Carrier_Negative_P-26 Control_Negative_OP_14 Control_Negative_OP_15 Control_Negative_OP_16 Control_Negative_OP_17 Control_Negative_OP_18 Control_Negative_OP_19 Control_Negative_OP_35 Control_Negative_OP_40 Control_Negative_OP_41 Control_Negative_OP_42 Control_Negative_OP_8 Control_Negative_OP_9 Control_Negative_P-01 Control_Negative_P-02 Control_Negative_P-03 Control_Negative_P-04 Control_Negative_P-05 Control_Negative_P-06 Control_Negative_P-07 Control_Negative_P-08 Control_Negative_P-09 Control_Negative_P-10 Control_Negative_P-11 Control_Negative_P-12 Control_Negative_P-13 Control_Negative_P-14 Patient_Negative_OP_1 Patient_Negative_OP_10 Patient_Negative_OP_12 Patient_Negative_OP_13 Patient_Negative_OP_2 Patient_Negative_OP_20 Patient_Negative_OP_22 Patient_Negative_OP_23 Patient_Negative_OP_24 Patient_Negative_OP_25 Patient_Negative_OP_26 Patient_Negative_OP_27 Patient_Negative_OP_28 Patient_Negative_OP_29 Patient_Negative_OP_3 Patient_Negative_OP_30 Patient_Negative_OP_31 Patient_Negative_OP_32 Patient_Negative_OP_33 Patient_Negative_OP_34 Patient_Negative_OP_37 Patient_Negative_OP_39 Patient_Negative_OP_4 Patient_Negative_OP_5 Patient_Negative_OP_6 Patient_Negative_OP_7 Patient_Negative_P-27 Patient_Negative_P-28 Patient_Negative_P-29 Patient_Negative_P-30 Patient_Negative_P-31 Patient_Negative_P-32 Patient_Negative_P-33 Patient_Negative_P-34 Patient_Negative_P-35 Patient_Negative_P-36 Patient_Negative_P-37 Patient_Negative_P-38 Patient_Negative_P-39 Patient_Negative_P-40 Patient_Negative_P-41 Patient_Negative_P-42 Patient_Negative_P-43 Patient_Negative_P-44 Patient_Negative_P-45 Patient_Negative_P-46 Patient_Negative_P-47 Patient_Negative_P-48 Patient_Negative_P-49 Patient_Negative_P-50 Patient_Negative_P-51 Patient_Negative_P-52 Patient_Negative_P-53 Patient_Negative_P-54 Patient_Negative_P-55 Patient_Negative_P-56 Patient_Negative_P-57 Patient_Negative_P-58 Patient_Negative_P-59 Negative_QC_1 Negative_QC_10 Negative_QC_11 Negative_QC_12 Negative_QC_13 Negative_QC_14 Negative_QC_15 Negative_QC_16 Negative_QC_2 Negative_QC_3 Negative_QC_4 Negative_QC_5 Negative_QC_6 Negative_QC_7 Negative_QC_8 Negative_QC_9 Factors Group:Carrier Group:Carrier Group:Carrier Group:Carrier Group:Carrier Group:Carrier Group:Carrier Group:Carrier Group:Carrier Group:Carrier Group:Carrier Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:Patient Group:- Group:- Group:- Group:- Group:- Group:- Group:- Group:- Group:- Group:- Group:- Group:- Group:- Group:- Group:- Group:- Pyruvic acid 19550527.72 50179670.99 17659677.64 29668323.09 33907188.62 35077067.24 37262864.14 33627512.49 26817815.9 24776040.23 38398252.56 44156303.67 38193035.95 53676288.99 92506548.4 45605587.29 16419101.41 35470222.26 26485952.47 35027549.61 12530165.9 21044546.97 27935934.05 34518315.44 31699060.8 36908998.45 66686690.59 42326083.28 26616713.38 43760340.84 6204614.018 10844342.21 24969317.96 23125536.71 28321423.86 4418613.633 24951828 14310133.83 27054377.22 42659886.92 36558775.47 22868258.2 52886087.65 29407792.75 54754574.33 43676865.97 78734330.99 29393693.89 32616105.88 49608359.2 43058738.51 52562647.56 19781040.33 56274079.72 26880680.53 41502549.58 43165958.58 26724960.05 27330296.31 24708925.07 43536039.09 31891665.54 34879172.74 56687436.22 45326963.03 8252396.881 61797131.27 79513428.58 37444439.9 48978382.63 42406675.31 45993861.59 54893387.63 46967905.9 60358869.25 57825614.58 49850932.26 28624069.8 25376861.35 23642656.89 88838099.57 25801638.84 72483486.38 21060318.74 38290099.28 58846197.1 29858219.96 19873845.5 54707583.9 30228280.37 51305267.01 25926410.92 24587790.56 30212172.3 38389056.74 34256710.29 43864884.85 40712480.82 42414772.06 38045736.48 33877421.52 59269879.21 37507220.76 33232995.2 37929593.63 38167273.5 39638105.56 37535275.8 40511439.13 39978522.28 43499456.82 36668379.92 Glutamic acid 32706531.56 46898402.32 33345391.56 84245380.08 46942329.38 50137687.13 49695475.3 78770389.92 58231636.15 35717483.43 55544555.01 48079164.86 23971226.12 40616684.39 107086409 35858326.25 46505825.67 50112719.89 38242470.97 48139769.45 23101734.3 34336871.21 21240014.16 95562473.94 31299108.2 45170659.48 54565339.27 77739264.54 23769039.23 58562472.59 20222246.32 14069380.04 50754123.5 20162541.58 25987360.77 15765583.15 28584772.59 79722223.74 38370827.3 29827051 67736958.66 53492125.62 69916679.38 47363030.19 38075042.56 35969546.48 37558579.48 37713835.36 47797144.55 53877707.94 33013250.9 35944979.14 31720229.2 47766729.03 33036141.46 28629540.03 28035372.1 42109971.7 29720224.36 34824491.52 51111714.81 33260606.08 105276137.7 55730881.87 22013369.38 48235257.98 44937391.15 38521385.85 22639114.83 46718701.97 56703879.03 31847933.29 38657378.63 25838269.06 50780369.48 69458454.23 26128317.3 30712897.41 15474515.44 74355137.06 36987503.5 34033433.68 43493067.95 53320194.39 61855136.36 41438155.97 29260854.89 27120218.05 34526647.41 36823355.17 47324871.34 25447079.77 34410642.65 29476959.31 37393676.16 47751590.84 41479825.02 43283432.96 41262800.77 45340399.67 39688285.98 42285531.58 41686740.6 43224175.97 42809588.25 42828318.68 43078357.49 42517579.76 44174639.39 41518068.95 39178397.3 42734728.29 Glutamine 37233488.62 33211932.7 23736244.35 34361534.73 26704409.69 32601636.54 31306725.36 27527380.15 35109852.93 39037052.58 29979484.83 23131790.68 28024935.4 23359174.99 29946304.62 26500655.42 33975694.52 39288970.55 30747196.59 26658848.71 28857998.14 41519424.74 28680345.5 25966930.44 33405392.06 27360668.27 23098591.18 28072970.18 30904744.58 26880539.99 22727087.96 17856726.4 30609694.27 25032477.66 28841459.18 26562022.27 31026512.42 33607977.56 35832974.8 33693620.41 28183284.49 30400819.07 35252264.42 27689278.96 33866854.94 27652447.65 25090379.38 29121239.96 33141277.37 38574068.95 28255929.17 29500558.71 27272483.47 34924711.23 29337935.84 26682695.63 27863110.1 36439758.37 32199840.34 27780821.8 30163209.36 36457604.51 32321347.92 25025068.26 28388194.7 29244610.98 34168510.42 35305864.28 29929273.44 24170526 36271806.97 25225593.34 30167313.96 25777949.75 28903338.1 28996677.04 30144364.08 24637174.84 22439702.66 25312442.28 22201558.16 27470924 35324701.5 32384072.5 31700823.81 28946242.59 29378961.72 31061686.23 26250119.09 33067991.81 20448412.94 30570716.42 35052952.41 29892915.14 25495376.02 22169258.12 30392729.87 28187028.31 30240225.75 30483175.62 27643708.98 31039762.31 28367090.36 31423780.93 30273409.44 29439829.19 30171963.11 31088995.79 31444059.68 28552841.56 27736327.83 33347495.44 3-Guanidinopropionic acid 668694.714 1079738.401 1812753.886 548856.4445 1479388.227 515106.3275 783653.9082 1013004.767 996516.7941 805162.3156 615717.7304 1010934.528 448270.6196 1285288.69 792067.8901 435509.2147 759997.087 290407.0767 1508377.654 1346183.564 198055.6872 371872.6186 1357120.944 1490815.374 689623.9995 1421471.171 440481.7301 1052491.845 720372.9067 1135438.8 958030.1792 449559.7678 434114.9956 1325468.2 1658377.805 883816.7723 1195187.589 887921.9042 671594.6756 1488096.536 1015180.941 1235981.613 1592808.883 1498741.59 2917082.849 2534479.558 803645.0142 3307178.302 1408946.601 947767.0241 890709.1606 1727695.089 1335148.838 1294254.37 1159064.229 563478.5837 1067705.598 954308.3938 3864209.413 1001247.668 1232255.343 828069.5862 1562476.887 1612883.673 2972648.545 1332768.634 1736842.501 779720.7218 486109.121 1795566.063 1213688.86 1075647.175 1521432.402 1946804.001 1719071.534 1001116.454 1226124.781 866536.1624 1408220.197 1858461.887 1561696.364 1769733.587 453496.3658 1287662.817 1477012.792 835759.0709 1522618.427 2737802.646 823912.7697 1359064.211 1405395.48 1507496.705 743677.5409 709216.0782 1131361.713 1411636.227 908578.1066 1128097.586 1152383.79 1309722.265 1253022.521 1075807.573 1204770.805 1269778.373 1172064.858 1422775.83 1230658.333 1340446.067 1154237.99 1199743.234 1157718.047 1347640.194 Tryptophan 139359871.5 189116490.3 176671399.7 249110896.8 102620732.9 162944775.4 114480697.5 170315491.1 149748149.2 174428617.1 170428379.8 169901937.2 193839103.8 159684785.3 133429297 155158531.5 224141006.4 205475239.6 205569136.7 197665163.5 236114801.4 227935050.8 198259319 166411886.7 229090632.8 220366703.2 242529591.2 162701855.7 164340632.4 178219997.2 119567412.1 161869175.5 213367585.9 167908601.1 125117159.1 160753940 222591445.7 178079710.7 156457222.2 210975064.1 195842829.3 196142274.5 181116817.7 224831075.4 243341568 186308238.4 152374371.4 202207956.3 205290539.5 190317885.9 168269473.3 179921491.2 147462243.5 190216316.2 240162064.5 192282747 208140217.7 211448234.2 239074859.2 172889854.6 203005832.9 208752490.6 264522251.8 205672014.5 160349590.7 122560156 235851590 178447563.7 137344784 183336311.4 158917767.8 213349980.4 132018509.4 166659897.3 152069426.6 109284292.9 185356788.8 140836767.4 183193557.2 156230606.5 147082703.9 169101584.6 182070248.4 193112718 183758079.5 164874503.7 194426604.4 177158588.8 147581270.7 176425181.3 102767169.4 142060342.8 178886893.1 167794270.7 145403465.1 111586962.4 177688080.5 174501344.7 186542889.8 168783920.2 177762144.4 193393694.2 174816823.7 178505923.2 176877525 182957391.2 179920493 174583087.5 179613471 171784781.2 188333188 180404837 Kynurenine 1376113.181 912626.5155 1111770.175 1659819.218 476453.6302 733098.3378 488057.6883 1491228.967 846329.5278 1105569.324 926261.9676 806780.8139 1128932.474 962166.159 1185512.889 921253.2934 1271962.63 918356.5441 673378.644 966797.4391 862476.9142 1763776.049 1132891.951 1060117.719 842451.175 607140.9326 1502427.675 1007216.822 782690.7063 1335063.91 644471.1733 706932.5777 970360.6785 531764.4084 1142620.668 733344.6213 1414779.889 692112.6125 721879.3835 964295.1254 1016048.224 642803.3192 1476116.955 1024519.594 1250856.274 947996.0948 579937.2782 1337100.589 1209626.333 896096.1521 1066073.999 693720.734 976775.3542 1464674.215 1261692.121 753385.413 1821054.002 1661243.737 1310489.329 1017556.953 1124340.856 974694.4476 1104541.72 1107745.4 715051.1204 540460.6722 1107889.301 874379.7242 678806.3557 1071198.768 626316.4408 714382.5139 714800.0904 1196261.639 2295875.553 818718.9097 799694.0742 451726.2025 751032.8924 589329.1894 370008.1313 624067.2488 957621.7158 374915.3246 996659.0579 930498.0482 1410084.414 1188397.659 476373.8559 1037081.869 308842.5813 1179219.277 862514.3355 538433.7866 803862.8424 543125.8109 1062710.574 1171659.988 1290793.836 1203837.163 1229198.646 1327822.968 1281156.521 1201340.282 1393869.221 1287823.518 1262375.927 1277127.214 1195597.406 1263045.595 1300512.308 1320653.13 Dulcitol/MANNITOL 5755438.31 6391999.971 14926859.47 8979092.873 6117657.556 14378612.24 5308752.892 9954087.397 11052300.02 7380749.917 7206097.812 11918205.18 8688357.476 6048278.556 10620291.8 8638617.258 7706748.931 10118189.01 36463507.61 8252338.069 32490376.33 7689626.803 6153745.674 7809112.656 5655557.979 4425906.454 9053285.461 7702340.29 10484043.16 23879379.14 4379352.832 5353037.397 5305077.221 5854045.48 5580239.616 6805661.909 5635168.904 4917124.948 5304966.231 7031540.462 6913689.094 8995929.164 7485457.929 6698111.273 6851700.982 6304988.608 7388665.777 4164093.193 6474836.836 8102531.52 4865659.063 6297220.586 6118733.266 9422780.541 8726596.707 9093282.049 6641119.261 6277392.85 19882882.95 5987286.356 6403638.285 5217519.334 8885460.364 5223543.24 7649351.704 5624568.223 6347801.596 8209681.124 4099982.44 4292611.266 5044701.224 20670241.03 3831276.503 4843858.855 14624557.76 7150587.99 22004138.94 7793524.071 5165339.902 6085566.975 7234731.086 4440979.276 6592976.37 6583515.481 5539122.192 6486594.86 5579572.717 5964705.316 6269050.466 10428336.76 5499691.958 6319759.843 8931100.752 7767246.465 9833312.281 5077028.062 5789361.508 6021691.907 5907717.591 5920200.2 5953894.924 5914257.45 5981673.252 5859806.776 6125342.26 5822706.22 5981662.061 5614511.711 6094167.454 5829508.014 6041370.555 5758956.446 N-Acetyl-methionine 3220182.059 1927338.552 6406092.019 1137196.499 1304550.483 1846428.505 2297626.107 2862044.969 2943028.114 2478551.592 2963639.608 2820112.965 2407562.276 1887545.768 3058818.699 2660870.767 1815103.864 2363229.464 2500605.735 2739971.039 1028346.706 2772593.751 1833697.197 1637329.079 1066479.45 437127.1749 3554925.368 886937.2971 791932.3763 3681957.33 587642.0409 1642575.328 2537401.542 594987.3198 3118483.842 2319750.482 2562522.851 778430.4255 1816392.812 1878959.004 2308731.092 750560.4233 2404721.028 2467284.192 1936952.137 1614221.827 2481831.391 3016649.993 2240778.565 3751692.639 1999062.237 1124733.921 2864367.771 1870221.279 2671014.428 2266138.551 4028378.892 2947041.199 1865431.142 2218801.716 1785174.99 1133592.367 2956720.429 2230515.531 3670968.038 1863485.699 2704441.426 2735819.374 3177157.898 2605334.975 2954447.928 1978525.593 1389475.652 1821163.144 1901269.398 2917096.357 2433911.128 2521172.819 2434551.749 2745636.517 1378578.719 927515.8939 1784869.987 1903442.841 1769325.185 2646801.618 1784233.91 3039101.576 2813149.138 2519596.003 2045415.948 4422986.602 5874421.319 2309648.273 1474716.386 1942921.848 1462633.23 1366925.376 1507884.346 1277003.714 1338738.341 1534533.878 1531491.735 1247319.229 1238735.5 1527252.473 1401398.992 1446139.057 1348824.456 1401339.589 1469709.506 1425353.772 5-Hydroxyindole-3-acetic acid 8063559.698 5087128.238 6353006.208 9120998.159 3125266.969 4971116.178 3291428.479 8588620.219 5353476.424 6659400.296 5371322.913 4930608.613 6835168.608 5528396.382 6678918.835 5325871.483 7329625.62 5626310.704 4133931.171 5574424.305 5959940.019 10033119.41 6565094.695 6552562.739 5716915.602 4366048.945 9251940.56 5861612.927 5142075.591 7798334.964 4571210.984 4608178.151 5742961.525 3921412.157 6691080.427 4648781.704 7537175.902 4372133.321 4516024.204 5920897.654 5931380.926 4633644.046 7364540.241 5825055.921 6657437.726 5166200.676 3553153.682 7279590.676 6885825.234 5732880.302 5816841.831 4237268.069 5868110.337 9201470.129 6294408.532 4476557.037 10195732.43 9779147.34 7804986.556 5533906.84 6505229.485 5978236.703 6491702.778 5909392.754 5282527.62 3602960.297 7036107.046 5308985.802 4250585.844 6292484.703 4359745.973 4231995.698 4645512.637 7512683.382 12414068.91 4911280.522 4955729.616 3376812.18 4880534.444 4096940.775 2746634.585 3856114.983 5671119.207 3290142.767 5256716.009 5557446.496 8877800.699 6919132.913 3502436.85 6394816.846 2604267.966 6670976.901 4754914.66 4511554.455 4512932.092 3485232.927 6504454.563 6614324.549 7055439.58 6592479.795 6601324.278 7540297.714 6793788.373 6641611.296 6813557.816 7175041.147 6912538.087 6601984.844 6748701.323 6739367.588 7027111.086 6999096.095 Myo-inositol/Fructose 25580612.74 24044661.52 39067458.54 28118734.45 25462067.56 32812093.95 24973292.8 32480575.49 53249435.42 28693937.97 28045647.99 42616196.92 40097637.98 26320752.41 27859018.81 40498826.63 32323410.96 43257987.58 26200921.55 31889724.13 31873120.13 36985364.38 24022604.42 36027714.79 25008225.47 28986143.95 36959479.91 34267035.95 30971853.49 27251989.8 15702412.31 22019141.17 21322771.92 25441112.82 23204916.2 21014276.35 27992562.23 21656242.79 23204655.29 35936744.8 26539001.11 32198269.78 22087818.33 29366149.75 35093633.61 33317947.61 34489672.16 28992403.15 38117092.25 31617976.13 27264688.96 25511723.61 38493024.98 39815447.46 43376527.71 33975493.55 30560076.91 29882733.61 30305169.9 27459633.41 28699953.48 30044925.3 27997419.18 27067085.64 24851294.2 16394700.46 32084104.15 32833576.51 25376431.61 21586821.43 21750033 23253277.13 21367030.73 26512757.92 22963375.83 28745153.83 22441901.56 28144039.7 17878027.82 15712477.65 20943746.83 21581341.85 27882795.71 21508547.9 19157624.61 22202576.49 23331308.58 26269064.09 20557431.04 28038362.22 16285282.95 23623203.94 22928773.71 30007297.53 35356200.43 17342265.65 16761274.07 15936170.67 16743778.72 15928640.65 16203823.71 17112252.88 16403723.27 16144082.43 15605401.91 16842962.98 16436124.25 15948341.41 16737090.34 15776888.31 16884946.56 16673054.99 Pantothenic acid 9039780.877 7144134.352 4286059.637 14285912.74 23047400.42 6893842.941 5777258.191 8932583.347 12407304.36 7963360.534 20697525.93 13946830.17 13729257.75 11580596.2 22468714.29 7016475.827 13449319.93 21718443.04 18709516.94 10001575.6 19747706.04 13288231.18 13088054.21 17394400.83 18275834.75 25013343.52 12380750.68 7802083.69 9183637.827 12206065.91 1458923.374 14997614.52 8244693.162 42692563.35 9987020.092 16112820.23 12929254.62 8799347.556 29640438.26 18449641.82 7466105.728 43506991.56 5586738.221 9948884.719 6522778.908 9066304.67 71257825.98 23571527.7 9085651.702 19132604.7 6474859.908 4038467.807 8778148.86 16482853.44 12600827.52 10083631.95 19318578.8 9047460.837 25333780.01 6088784.007 10176072.36 13290487.48 63017938.5 9593126.965 5736332.613 10510273.33 10644338.57 6616953.725 4246706.514 16253989.46 58439323.45 5222796.274 4475210.563 7062687.215 4932743.078 19757241.74 18661044.17 11472675.58 4000355.551 6146444.63 5281743.178 10913077.9 10194845.34 34170973.97 22931404.35 11679099.47 19881309.95 11256825.57 3127305.813 23841736.66 4060595.423 13030295 9088188.984 7710072.977 11623603.89 7501898.862 15219965.45 17307670.14 19098029.37 16277004.4 18167346.37 19016367.16 18191305.38 17424278.67 18239038.2 20344579.15 18147911 16760986.77 17599318.43 17953035.66 18083839.8 18613158.94 2-Hydroxybutyric acid 45687819.55 63454249.73 44458931.68 104693011.9 73163950.86 54676266.86 62846071.87 43894446.6 108484403.8 29969636.9 42293620.35 85305178.13 148559575.4 80653853.18 60896583.66 59088397.79 105943578.5 114922700 36840260.93 47034667.53 56751462.97 43061069.46 152171059.6 112232317.2 53691591.98 92607110.99 93703444.21 72827272.89 13117954.12 69437368.56 24756409.39 25167363.19 45692442.75 39196450.94 53828115.57 53605084.69 68181793.75 56560648.57 80036632.5 112762312.4 58993062.99 190780830.4 46202778.12 82501525.26 69095472.34 72739539.12 194373141.7 134913022.4 57159492.32 73668893.52 42034805.13 58354447.98 50985891.79 51756673.78 60555200.66 47218445.99 85290425.02 74729419.19 79450881.87 57421442.18 51565394.8 58509589.42 77827322.2 81678029.13 142211720.9 60942379.13 80827900.3 89136512.18 55357458.55 102094826.6 66711568.12 90932737.01 71661481.28 127495044.8 54137617.42 40375394.91 90005996.17 115004450.2 35682602.89 85974575.6 104016362.7 96805826.25 112371429.7 66675714.72 86975585.15 68593719.86 69863637.25 85029589.99 46606789.64 42185585.51 85897499.07 67750299.42 45874047.58 41046963.61 60071169.68 81429255.51 75727575.13 74715344.05 74334126.86 74804868.66 75934204.21 75046434.35 75532377.09 73668494.46 74390956.9 74416012.21 74128972.49 75260619.55 74896129.62 73701373.61 74632546.51 74525755.88 3-Hydroxyisobutyric acid 21353452.06 30055223.08 21893341.14 47109068.16 23458922.45 28757476.26 19189085.31 19559339.36 53572146.23 13072686.39 19729879.92 38993437.73 51261985.78 25781067.13 25102944.17 50602546.21 22239962.03 39993037.61 15521359.01 65170392.45 25133327.5 27643068.57 30712816.26 46339291.27 29593848.06 21319718.48 36712555.28 30257047.3 8568659.11 33438601.82 10697585.61 12520334.55 26011653.1 18301554.73 18373604.26 19313034.37 22557459.37 10739600.11 23304662.52 50467121.48 24082609.86 33995348.49 22671836.09 22126679.09 25261737.8 23903783.2 56452948.44 32034682.86 11154083.06 21585632.96 15687952.28 24265423.86 18608711.72 16487479.64 22543775.83 9573265.362 31521633.77 34209826.87 20500094.71 21985667.09 22794642.45 19819418.54 45052701.68 30039786.62 36608137.16 29000745.01 52395841.49 39572928.51 19001730.33 38269374.03 23192755.76 38392170.12 23416999.63 34071485.64 22430320.05 16852769.4 30015173.97 45529507.73 14412667.18 18063849.72 52347164.88 31511500.1 31015237.41 27275190.59 29512252.77 22679116.69 21344303.75 28244167.63 15560374.67 23101652.83 26175802.88 20255292.8 16919856.72 17248489.98 16626063.13 18030892.25 23413429.62 23955521.78 23283790.85 24441470.76 24200914.37 23522545.93 23639285.82 23978881.23 23194804.19 24611986.9 23806918.63 23727097.09 22858815.25 23817003.56 24264578.76 23392075.7 3-Hydroxybutyric acid 32246736.52 13415558.94 20896894.8 79624055.91 54965843.17 11595480.02 29870321.75 25281056.61 206317639.8 5069118.738 7097072.192 62937704.27 172284723.3 55165344.31 20811569.04 19738253.25 30517510.86 50931027.03 6727333.063 10371710.64 22374417.95 10928318.63 109883472.1 43727743.07 14319148.66 13579802.03 12517998.51 21009001.91 3829874.887 6495842.746 28859682.98 13136640.04 13385145.14 6300893.255 8970085.166 53319839.18 11295662.57 54637910.85 73156957.77 31250863.97 21552717.11 53041825.46 10675118.74 11856980.83 56272451.53 3780213.471 260295388.5 26292826.92 13816419.41 12982481.33 22149593.2 15368626.11 46342721.9 23084772.16 15276166.81 8323209.797 10408877.05 12907587.29 7592192.934 12231961.32 19528051.61 11777738.57 20726183.54 14045549.84 318405554.8 25190583.27 14053621.48 76516950.76 17034324.74 50168704.21 6353876.723 38106906.95 14061481.54 26094783.34 17223387.3 3478489.091 23640459.52 259169355.4 29737450.5 106677932 33627406.31 110676315.5 55855409.35 10080915.34 11491445.2 17712175.6 11646230.64 34777077.93 16363682.62 10223412.54 20036834.27 55945364.09 7615474.644 9116890.22 25034973.1 70802649.58 38783665.8 39816984.06 38604335.95 38833070.75 40211952.43 38131520.6 40008354.57 38006534.73 38376640.27 39377260.14 38787186.97 38793619.51 38755213.71 38910085.9 38598010.23 37921932.24 Propionate 566400.8308 839755.3664 421572.365 1660796.867 484318.0636 696873.4516 1063892.936 374691.2262 1433218.978 267743.744 400623.4617 1099617.67 1509479.119 641550.7399 532025.0809 1362417.457 533180.1584 1096053.744 345001.0605 1874432.428 751514.5963 781904.406 953830.4171 1339339.335 880045.6913 558699.156 973922.6132 1533690.834 568699.7676 946132.1115 158351.7541 260962.3142 759524.1396 657883.7536 511839.5279 539551.122 711686.7491 230211.2996 588949.5363 1591145.628 506653.9464 1100611.938 482918.0546 492303.5145 750270.7729 491192.6987 1628491.067 864927.7921 177702.0867 585675.5441 305470.3495 582635.6997 475985.0998 286377.7111 571725.9848 99246.80412 1091100.905 1023542.823 536448.0175 533127.3846 569283.7702 603223.8743 1331053.503 734909.3229 1225223.253 726834.1382 1394518.794 1173580.202 427670.806 1414658.938 754976.7796 1166198.992 461099.013 775703.5811 384231.5373 3053496.752 710670.124 1289396.819 259658.9883 556228.5371 1394524.991 1056288.977 850396.2854 768971.0306 729505.4104 538526.1093 461804.3685 766646.6422 861142.9182 675201.593 644785.0025 538976.1786 619421.3785 263424.5255 486339.2427 418763.919 735454.4036 787691.5663 814377.157 720065.5381 888610.0848 752851.5925 811050.8461 783203.5354 843526.3784 784740.3348 768633.4941 879542.7085 742593.8951 770917.6131 826431.1625 776519.8745 Lactic acid 20660469.06 43163225.78 26073689.63 28012805.65 32235207.45 42954950.48 35634907.69 22458370.15 25987575.22 19766672.58 28164450.36 40878511.6 31577841.66 29239589.91 53614861.91 34853504.13 30380803.34 62359874.46 39792013.94 49269071.41 31441381.67 41407862.08 46189641.99 31809474.79 36009726.88 37948109.53 44664042.91 37363433.09 28447634.66 49792627.28 6033167.149 8481197.737 24201918 31068352.17 41885665.87 16357619.04 32888428.84 29883338.84 26749100.2 88372758.38 29782228.96 49243254.72 33122850.3 48476738.59 19427106.37 62180822.33 44171065.87 66288158.31 40324532.8 55768768.17 28484232.61 41440098.66 26485363.65 28070364.09 36617468.34 39295155.32 53140000.27 30172587.91 34604811.31 25494116.01 27394298.18 52748767.8 29808796.21 51825537.65 29913037.48 28870472.31 36275368.86 53909457.58 46260066.61 35214287.34 50814762.94 53847336.02 47454279.33 33978123.19 43273094.21 31612627.23 37439593.25 29669807.63 22864303.06 31559589.32 46460384.02 33321401.62 62176995.44 41382500.99 49863644.61 54259404.4 28642543.07 23348643.99 33673686.4 23343821.49 72999292.06 24161910.89 30382326.74 47671783.31 45573781.9 26875003.27 36369662.61 36110197.54 35612488.55 37171542.8 34854581.17 37474188.38 37382390.02 34350506.77 34902487.63 37251750.63 35717422.31 36648094.95 33939587.71 36967071.87 36696585.84 35754448.22 Glyceric acid 4359410.459 6655476.153 3378104.479 12221094.28 5484350.399 6501444.717 4351800.007 4223659.451 5819090.752 5731979.74 4361952.387 6938013.818 5599565.829 5723719.429 7524742.184 5261705.29 6088202.551 8026052.736 5023065.736 6630720.471 6419951.425 5382883.642 8761447.536 7654740.612 4815994.967 6493907.613 6793931.751 4144266.433 4117068.459 6898801.686 1916458.439 3729121.26 3955181.247 4975837.551 7629362.472 3621585.061 6534800.947 4809286.017 4861111.341 6795998.623 4506368.65 5503494.006 5181218.334 5030023.772 4887602.471 5338596.742 5363848.815 6866738.944 8497088.447 6994232.627 5190566.479 3660846.98 3965896.04 8004098.733 5201482.584 6177705.121 6745378.58 4922063.975 5932747.524 4891440.742 5287568.465 5427292.755 5773642.015 5646542.324 5565580.663 3921173.834 6699262.675 5947128.208 5885849.63 7659211.504 7686708.492 6383131.633 4394810.655 6601669.507 7183134.514 6218941.429 4546414.094 4872148.114 4308308.381 4296414.432 6688071.657 8205584.317 5688174.903 5888698.864 7056749.69 7402330.845 6340566.296 7102178.658 6767643.074 6819165.64 4694561.221 4652605.08 5389555.026 4356552.849 6771470.807 5055880.466 4680909.283 6760781.414 6944408.027 6781043.58 6999816.726 6940461.612 6888575.61 6881658.228 7130117.541 8043556.255 6884097.904 6956242.062 7140969.841 6704589.233 6786899.205 7063960.834 N-Acetyl-L-alanine 5939474.84 4920177.637 11495715.42 8219922.92 4628157.223 6434354.357 5372271.579 7756967.583 10477850.46 6958379.863 6242919.76 8411649.997 8265146.115 5812803.534 7161498.475 6631920.237 6906501.232 7510450.24 5928244.723 6751160.757 5097875.539 7223533.804 5958271.785 8199009.006 4662527.338 5371749.068 7106535.948 6646016.771 5021506.816 6972873.407 2318237.987 2909939.714 3962556.139 4695070.077 7305822.075 3799813.076 6296667.922 4583759.637 7376342.559 8259343.325 6717687.719 5975473.134 6314716.828 7936711.119 5593789.236 5605379.314 7127299.171 7789665.476 6585064.222 9681051.86 6514497.714 5781189.573 7106543.449 7008921.7 7484421.061 7905875.587 9052929.001 6724508.601 5118499.879 5922969.18 4848352.67 6495057.529 6624899.02 5886979.494 8159085.684 3959070.428 6086486.139 8525064.312 7376341.65 5577858.322 7554883.207 6846340.918 4265712.186 5414568.582 4909076.831 4871560.293 6605180.372 4593789.024 6124908.63 4841225.795 4909261.272 4727572.974 7513749.004 4596848.91 6958842.445 5701039.331 6463604.416 6605348.438 5720174.195 6226161.116 5439695.291 7341352.51 8591317.154 5954843.511 7619235.052 5562280.505 5569789.674 6592094.033 7051333.661 6336687.133 7122473.273 6195111.1 6976439.395 6866427.004 7236705.234 7224226.916 6893846.948 6626577.294 6827963.342 6812158.23 6631606.212 7117603.769 4-Hydroxybenzoic acid 1937083183 2299416269 2190388029 3086414838 2649951555 3085415162 2372052592 2735322309 2311610072 2665800086 2429725195 2388043618 2257563279 2659888454 2723021046 5012236138 2771597905 2051991770 2049830180 2286749103 1383745144 2386120131 2136568922 2022459220 1706960054 1398264673 2464236396 1796946727 1452336067 2418308117 3017437886 2103815273 2142983876 1735973337 2103888810 2193921499 1997119571 1633428648 2460667635 2371183534 2487972187 1830111272 2298834131 2353203144 2043953721 2286051179 2379945895 2111798571 2227884274 2079607301 2232832905 2647988825 2052079697 2438913420 1809809516 2219078365 2203685155 2290727490 2122372613 2169923160 2932337373 1761038404 1915268583 2959458179 2389323350 2601080738 2576094804 3089474256 2588175988 3024614649 2644620356 2970193088 3777416096 3146309958 3053761351 2739423930 2752777523 2174281893 2326344229 2383976195 4041709104 2373410111 3158163518 2474480569 2756666532 2524926644 2971500160 2572182015 3206518640 2239105647 2379360768 1949213968 2128126793 3286999299 1863743834 3277141754 2356901633 2500500990 2512892889 2625346651 2531733047 2581691323 2584316204 2513398011 2606784423 2642321130 2552340668 2567350651 2510629639 2551094295 2534943281 2611227356 Salicylic acid 1924779876 2284811619 2176475867 3066811597 2633120494 3065818271 2356986595 2717949018 2296927973 2648868364 2414292892 2372876055 2243224456 2642994278 2705725887 4980401121 2753994212 2038958626 2036810766 2272224907 1374956342 2370964785 2122998590 2009613651 1696118365 1127582869 2448584897 1785533491 1443111613 2402948330 2843598705 2090452975 2129372800 1669469494 1927008703 2179986894 1984434946 1623053991 2445038803 2356123056 2353811454 1818487394 2284233178 2338256869 2030971630 2271531416 2364829764 2098385567 2213733956 2066398758 2218651156 2631170230 2039045994 2423422759 1798314583 2204983978 2189688536 2276178026 2108892448 2156140980 2913712749 1749853239 1903103831 2775716678 2374147658 2584560078 2559732841 3069851584 2571737292 3005403930 2627823156 2951328026 3753423989 3126326296 2842475883 2570423648 2735293367 2160472028 2311568547 2368834466 3804151064 2358335492 3138104569 2283580559 2739157675 2508889674 2952626796 2555844904 3186152565 2094003879 2364248353 1936833613 2114610081 3266122054 1851906340 3256327119 2341931867 2484619158 2496932350 2608671866 2515652846 2565293814 2567902023 2497434264 2590227536 2625538533 2536129579 2551044226 2494683475 2534891121 2518842691 2594642250 Citraconic acid 14997896.87 15983780.29 13033645.68 31992217.08 17619384.59 18188707.91 15808456.38 20681963.09 24233426.75 16669427.58 18107336.06 15508882.35 15514584.44 13008565.89 14587404.68 19250287.82 18204186.66 21248260.05 8709316.599 11623505.04 8743164.484 12463909.63 17831247.24 22884012.01 10393369.3 12502703.66 18844144.76 17805497.98 11233663.83 18991689.89 7809301.572 6232532.242 12789139.82 13959172.32 15097294.17 10466078.25 12097250.17 9760523.35 13528158.01 26782498.72 19318161.09 12063130.16 16090840.51 15144156.86 19856556.41 21456500.78 24368447.82 23472059.59 16662372.6 19497872.77 12165294.59 19424868.35 14503496.77 17608973.93 15565261.84 12769282.68 19592429.05 15989455.78 15982982.84 10730608.74 14071523.37 12627244.6 14245081.94 15807382.24 26581822.77 12335488.11 23914486.93 26455618.15 17918007.25 22375467.08 20866302.5 23426829.85 19873061.81 18953405.89 20690309.37 11572474.69 14158530.28 14276828.01 11076275.89 18498204.06 20313296.07 13846682.42 25517510.26 11314055.03 17468093.47 15316113.66 20896002.02 19367028.7 13869532.02 16145760.49 15442852.64 14663404.03 15221339.09 13506438.93 18439592.22 23901432.88 14391950.47 14754475.68 15619150.35 14710391 15221004.98 15348235.39 14953914.54 15542471.27 15904293.28 15177642.52 15260172.51 15696072.81 15109803.22 15248078.56 14780793 15963244.09 Glycoursodeoxycholic acid 1079346.873 57695946.93 8748974.102 61750886.01 13145928.89 8170611.703 9890632.528 8081631.842 88041754.06 27366384.5 28500844.75 86566507.91 10233665.48 48993949.32 128439891.1 66988147.25 18266646.78 76761263.24 67441207.87 57684892.92 36122008.89 39067365.71 36072512.37 41767765.51 58436745.27 43842091.59 10044153.82 49981495.91 36852037.18 68497026.26 20114776.33 2825781.545 52693617.87 17899544.59 13131753.52 25733420.34 13278606.68 8685923.871 11319059.19 30090744.94 11046624.8 14473185.97 65805083.42 50834029.38 54959375.49 15074600.86 43521156.75 15464766.15 12792439.32 58989988.06 30707294.36 10974188.03 29437480.11 22014786.53 195982949.4 24007080.98 53912897.34 6011507.925 81816083.52 13243503.51 16316396.45 39830246.22 42926177.98 23353544.95 20840086.23 12124691.33 90856690.62 44804719.83 37161014.03 3837358.322 110290774.3 73115212.57 41820352.32 11071879.91 61051450.34 59972733.15 28608631.04 3856457.593 19502229.13 16705242.1 18397592.52 6676042.724 14584962.72 21911142.12 38223266.95 12073761.59 49364860.88 12404983.96 14407060.88 21624806.98 7122963.696 73874191.14 71488500.51 27636577.21 7292063.057 72217856.2 44503222.35 40458598.81 41899177.38 35609190.39 41148007.85 41603710.74 38784906.61 39701937.03 36137176.21 39443693.96 39904506.06 36987214.47 38899116.48 39267827.82 43452271.72 37279988.73 Uric acid 1428237232 1932674824 1872740937 2896399299 2097178213 2788210542 1707586874 2422355566 2445674574 1630142658 2687540919 1722560473 1905409851 1690767827 2702605317 2291663331 2479951576 2088840320 1559563070 1270624970 1788660637 2119560058 1621644566 2328164741 1051661696 1285976434 2464635274 1988738294 1057825942 2005915912 1517168166 1245841611 1443207587 1114144381 1511703323 1105269871 1216228327 1485883365 1748662301 2746705870 3004358617 1800138677 2255881152 2130100007 1583559830 1576554752 2351858864 1987168792 1604072547 2476778435 1229331347 1698950098 1057413458 2246975474 1869191039 1695125226 1815568189 2037356764 1343826712 2069138880 2419662440 1450039326 2252109945 2471755377 1397869515 2208034612 2278605013 1875250720 2763951489 2236331952 2056245073 1670831950 2816307164 2249588486 2031445470 2095766138 2207666262 1784815430 1499584068 1063767038 2157654856 1408263206 2486656703 2166315800 3264048914 2075691801 2636711363 2217840179 1173135910 2268949541 1206650579 1429006909 1585285199 1897821388 1225807450 2251100639 1436216287 1268853497 1246964261 1276888300 1284431945 1273812289 1279584715 1238891848 1211139861 1181429819 1258476793 1227260371 1279717827 1244780848 1294959846 1239414321 Mandelic acid 2411117.125 3909053.14 4532949.914 5222761.766 4153037.179 5716169.392 3230813.492 5484049.346 8293639.597 3879682.725 5751628.145 3805849.189 6388782.383 4443485.158 6803492.292 5932674.92 4997519.941 5258060.909 3237523.741 5401966.529 1367827.22 5709572.066 4322169.013 3478148.827 1986399.86 993741.3328 5529131.914 2113058.218 1550136.046 5513661.902 3879255.278 3035690.952 4822212.086 1856918.991 3712356.085 3344470.754 4888799.635 1594867.153 3341798.15 5535409.094 5225186.541 1898458.918 7667542.792 4548450.631 3992947.328 3429649.241 6620467.709 4492077.993 3054955.265 5427537.797 3888052.001 3103247.858 4626433.803 5435341.502 4397855.945 3497600.231 5524472.004 7736301.89 3732514.989 5365701.351 6608570.015 1685513.391 4704916.02 3846240.57 5529109.006 4055264.025 5262501.209 5602042.929 3173046.739 6599104.272 4351878.532 5101969.466 4740197.119 5171739.527 5013958.919 3929058.713 4180989.196 4523074.107 4553196.292 3063256.961 5936574.614 3336711.001 4965517.7 4551500.93 7539234.323 4352489.631 6720136.933 4960510.888 4324129.575 3066495.803 3883823.654 3197914.02 4218686.218 4556930.299 2119682.735 5474909.38 3835771.976 4580965.914 4497151.564 4677840.19 4761825.677 4609832.272 4778353.034 4400029.072 4840582.18 4903177.2 4578524.028 4553894.879 4558085.545 4571546.881 4679055.837 4555787.778 "2,3-Dihydroxybenzoic acid" 49729325.68 15673963.86 22629426.14 23029911.37 22782959.88 48685893.82 14375698.42 29714780.64 37906458.82 50016766.81 20682474.66 14332871.05 79951377.64 19008385.12 41299552.09 80307088.16 56290471.8 18435221.06 17375623.16 11808262.38 17832399.15 118492541.1 13588567.92 38800796.15 17240237.2 2610328.889 21391092.32 21179945.7 24182343.67 10556302.16 15946165.52 11600276.07 10527108.26 29387118.25 6249945.701 38736336.54 8197684.367 21756208.75 12719144.12 14918018.66 25957750.93 7984962.213 28944094.54 9189119.054 8082775.443 19126243.24 5870745.209 20720125.84 18103421.89 13174446.81 24648512.57 23741020.37 6482083.44 26074598.06 22143811.45 25689892.62 23395563.86 19893430.21 18148741.29 44678354.58 31507128.98 12430370 15067698.37 15320632.63 9106694.202 34594722.89 61470572.1 10499361.08 26361376.03 16202403 21220147.52 31034875.1 31119833.52 58616302.85 56250726.58 34347519.13 55394002.3 80103158.8 8803212.9 20849261.44 15696046.14 10914639.3 20961271.47 24416257.12 24004676.17 19137171.96 29431667.32 20279194.54 28369050.7 16858155.2 6830128.985 22378684.08 13806401.15 34503219.15 12162205.64 23812486.07 29334987.03 28285623.64 27035906.13 29148031.31 28042416.98 28203505.17 28816455.88 26861425.02 27858601.26 26909594.78 27556975.79 28729924.78 28251987.02 27093850.91 28206020.46 27300802.09 "3,4-Dihydroxybenzoic acid" 10781922.63 10479141.08 11931332.78 11387065.06 15725131.06 12827868.02 12425700.29 13965391.27 12066868.61 9669650.192 9221788.063 15209418.28 11856980.82 11521918.15 14458927.51 34268830.31 7008714.579 13041278.76 12280465.74 15724794.36 5463282.596 22448697.48 9191034.464 13332569.97 6751964.761 4164681.077 12751500.39 8455345.381 4890106.823 10741938.57 11833145.22 10706136.29 16418374.93 6549025.519 10094235.4 11661667.94 6942767.468 7975300.725 11445873.27 9665298.338 15324747.24 5261915.933 10037251.81 7819325.455 9212832.94 9243072.157 10464744.03 8713344.522 7259293.993 11103974.02 6806558.956 11265737.82 8245264.206 12535252.04 9470174.369 10076190.81 10057797.47 12426652.08 6702365.747 10574438.41 12861649.73 5262122.217 9443787.163 10614485.76 9431522.817 7528904.051 15603581.77 11723364.2 10240031.91 13678629.18 15031302.86 10339286.59 14642956.02 12678702.94 10686201.87 16076263.29 11561719.82 13189905.21 7220058.346 9234899.914 16570223.51 10365325.89 13522324.79 8719074.908 9916546.671 8867279.804 23855665.72 13965593.5 13569833.35 15762316.64 9928228.884 7912088.966 8685433.746 12328788.74 7639355.118 12421662.57 9030187.973 10404702.16 11483962.04 11529749.47 11955715.54 11841337.22 12094197.07 10931243.57 12194934.17 12944504.7 11206771.66 12894662.58 11141883.2 10441830.53 13497330.74 11926770.6 2-Deoxy-D-glucose 4826131.769 15150441.02 6470397.538 17845371.77 9288100.9 22283487.45 5649901.043 19309716.85 20325431.83 14544212.94 8308542.78 11783582.48 13362236.44 15102950.09 17947130.54 15550794.56 19224955.4 18855601.77 11364598.56 9015530.106 23098920.14 19477196.02 15807024.21 23723866.75 1460076.66 17904650.38 23799810.81 13078720.68 18003372.69 12949725.94 8194242.903 2879690.067 11732459.86 12357955.78 15711659.39 3293755.709 10545658.64 20290403.73 13282101.94 27198576.09 25148419.32 20901136.14 18053455.66 16333889.42 14928684.23 20058466.1 8970307.511 24389876.6 30810127.5 35116249.59 22822423.67 11047246.82 12346452.37 20745657.27 16590994.17 21325768.12 26149595.89 16207345.14 14636843.91 14342530.54 22034832.45 31729965.22 20426197.69 7416135.427 17710827.97 189190.9243 17686178.58 19363300.72 15189883.23 20660299.58 17102291.77 17783748.11 14025317.41 15383023.57 20105049.56 19827143.06 12463941.28 8371908.218 12986447.78 10276149.55 15159534.97 14584614.23 24442267.51 5594006.32 25263998.92 11956593.02 33141831.65 20952195.09 9358390.855 25947696.42 4391517.356 16584830.26 2058796.296 15282468.95 17398277.15 17478867.25 16409365.89 16178946.25 15555718.87 15780012.56 16981972.99 14960055.82 16069812.61 15802682.86 15925204.14 15259151.9 15706118.86 15719529.14 15377658.14 15857372.56 16384757.9 15127126.44 Ascorbic acid 3999593.375 3421198.773 4733913.341 7174128.462 5824025.693 3840100.857 6459608.271 4333842.392 4959549.973 8267865.516 6378577.458 6025928.903 16681228.11 3928089.237 6349406.806 100922873.9 7873548.889 13957683.81 11014962.09 156083557.8 13482820.14 9498457.946 6307662.936 4295651.015 9162673.398 14410778.81 8237903.589 12673551.07 7860325.851 4621293.077 11106568.49 6015400.407 2067884.026 14248365.01 3301071.524 2629816.788 3254877.241 6246558.36 11329950.87 14749982.06 2645423.409 9467918.287 4985829.885 5457827.38 8247608.316 6200267.287 5479273.928 7004175.428 54740528.27 8050169.88 91451963.28 5916320.851 70786954.03 9745667.561 4829704.119 8569708.047 5517809.296 21364527.09 8980046.951 6180063.344 36685562.41 10047334.9 23322303.56 7005791.453 1536791.61 4903098.281 7086390.828 4707584.702 5362340.125 4456014.162 4983839.511 2138658.666 2846334.274 5362858.504 5697093.563 7066936.238 2997605.367 7495907.995 3056561.157 2119538.523 4766709.725 5074948.346 1742223.121 6295168.907 4155118.202 4496574.721 6971255.791 7768449.873 2868774.662 6351576.722 1317496.487 1719299.943 2775135.778 4876473.223 12475293.45 3717137.493 9927705.008 9879502.347 9910198.571 9817672.25 10161884.48 10205568.36 9891740.225 9799535.44 10265592.16 9565222.75 9845861.377 9936341.814 9918605.619 9751516.747 10177183.64 9814260.066 N-Formyl-L-methionine 689575.9782 519163.8618 1539377.053 675002.1374 358583.1171 542189.327 859162.0707 456644.2238 796649.3519 590008.7413 824745.1524 521975.6644 658899.9916 320011.2658 579871.0086 605761.1055 459719.946 691395.3996 367447.9072 518296.6711 359952.7724 629871.6613 420646.233 672492.2913 473970.336 301555.7111 694166.5967 770939.3615 564930.6723 885705.8307 179451.3525 164590.2346 715557.7911 586145.1228 733367.7375 664951.0022 435140.6627 334107.6319 381549.6616 669869.0362 383269.3767 252346.7844 703515.1709 552568.2653 226568.889 414863.8408 498526.0181 375148.3111 452786.9491 883009.3747 354041.2389 390431.4017 601715.8702 482419.8793 590389.4536 543981.3097 639010.7558 564754.7002 337261.2633 521474.4532 292603.2936 543530.2362 356704.3279 1002195.285 582968.9337 383544.9233 1010637.273 628207.014 903683.9569 874311.5083 664748.2739 650288.8444 132780.9754 545075.0042 447192.48 339190.6422 484115.1011 463978.8442 774482.2288 568526.2137 223849.0806 320774.3026 422486.8058 484172.2482 266718.8615 276348.4361 662217.2656 523944.9886 355841.8038 651610.1055 633157.2437 629590.4194 854177.3348 493830.2808 530655.001 294004.592 468666.3729 515097.0746 437926.154 494742.6245 512031.4592 415858.189 441082.678 506030.5367 532078.2589 400648.0285 462448.3992 541203.1328 324657.5019 579472.163 445617.7553 426054.5631 Azelaic acid 3958170.039 6296729.932 9481607.901 8180989.068 4412828.837 6074905.54 12762462.52 4541155.209 8259619.02 4956638.579 5145736.582 5904289.771 4485749.926 3751711.872 6297282.093 4657572.543 3885924.454 6840628.885 17703428.28 24728527.72 3559489.31 1675341.976 13115905.03 7150169.355 4065874.04 5005026.069 5328490.789 8051446.24 18852538.66 7592590.22 3775722.718 3714689.83 8239276.502 10138632.12 7713823.327 12974867.76 9098924.781 8547487.659 6315523.095 5957407.991 5243442.34 3970719.762 6677959.639 4775811.368 5667911.698 3852422.219 4957474.522 14011991.5 25509181.45 33642203.84 8971525.761 2983986.251 6118614.231 1578998.371 5267484.111 6323125.629 6329402.778 9726031.114 4747188.73 3984523.002 4743504.172 3920372.413 7543736.813 7316372.44 7600156.628 7989003.749 5732238.804 6833311.633 7841832.894 4659305.581 6320021.149 7561070.755 5964842.682 7204740.569 3431604.779 5223382.887 4299275.07 3788504.194 6161929.828 6252095.475 5838886.788 6446190.367 7786555.974 10470875.47 4332750.028 4641464.45 11496991.47 7985373.978 5525966.622 5470645.512 13625085.61 6777385.975 5218659.155 7662570.525 7235995.896 6852006.461 9417071.003 9072677.24 8752451.327 9655722.92 9776382.402 8292962.049 9533578.608 9130123.298 9102632.685 9128639.58 9083224.997 8678937.762 8275741.218 9713845.808 9759746.923 9029306.738 4-Pyridoxic acid 10218831.31 4039848.218 2065979.774 11023632.78 14119016.57 4025024.183 4141962.76 11740147.43 12913214.63 6665401.681 48874496.99 9904473.5 32961197.88 4561922.089 10794220.44 10087546.45 8813232.352 8715540.562 13168728.22 7974213.968 1333721.385 7511950.935 5961412.098 4866122.026 1220321.912 703002.1969 22100063.97 1024331.551 619919.4871 4996154.527 2165943.783 8178751.792 4212108.196 1301238.646 6438312.17 7214385.46 3848283.008 259543.6305 19813067.35 12057825.5 12488855.87 2443339.809 3181426.935 5133595.116 7456273.034 2215551.711 20459383.65 5441518.446 2793796.385 11433897.46 3928887.347 2415287.545 3235542.759 9445396.715 9937886.33 6290515.814 4825944.744 5100231.368 7707958.984 9688323.468 11914415.06 367246.0915 31490721.65 8887305.302 3427227.5 5643822.228 10354964.94 6467713.758 2350385.557 11428904.14 162385978 2696503.989 8701908.732 5391267.435 6060552.09 26284720.67 6424847.513 3431300.661 2409221.639 1790948.258 1891475.334 4332118.332 4579686.247 40186227.76 8509136.987 9903146.058 12694989.45 8424953.658 2563017.594 39095036.96 1997015.505 4691444.15 6942748.896 8512154.18 1978300.947 3150099.548 11459997.96 10981927.04 11068041.5 10582526.88 11314410.92 11200288 11574106.1 10223668.71 10989791.84 10508712.04 10920927.95 10897700.01 11037118.33 10725770.24 11155463.07 10789828.4 3-Indolepropionic acid 8475226.731 4871610.175 15273267.6 8753245.068 4578926.411 11451729 9837041.514 10002098.04 11268860.84 8759159.034 8731645.269 33669436.11 17583784.56 10528626.94 13406388.14 5698361.073 14694033.76 31917769.48 11112346.73 16641902.94 2012271.113 11756393.21 7275114.231 4122606.798 3630362.463 9146061.348 10057719.64 610058.7874 1023426.517 8712893.138 6963053.015 14254201.93 12978524.11 2141524.936 7322923.999 8551304.107 6864096.512 963146.0684 8763619.114 2591932.025 9308519.622 2364306.032 7763071.3 8480216.413 5294469.339 4108548.619 12191476.4 8877631.866 11258390.27 5216181.47 7925180.882 18782740.72 8830637.575 23502604.76 4386068.77 18749648.85 10982929.88 13770832.67 4789577.626 10459177.96 5999098.92 1708998.651 11702444.3 9622934.64 10336997.75 2594260.756 3836307.197 4704984.426 10223850.05 7086930.645 5788496.355 9624664.623 5871488.179 5596268.823 10373654.46 3255967.415 9248982.151 20407161.64 8186565.49 5437686.024 16761404.7 4002425.809 10640568.33 2765525.133 7016264.564 8386647.353 6351694.706 14458311.71 11130365.24 22726320.73 4362962.492 9108905.236 11684736.29 13433500.71 3539589.679 6236510.382 9441098.533 9965861.879 8918944.608 10862960.43 9813776.731 10183780.55 9610384.926 9636558.929 9187373.878 10463154.92 9641423.526 9697195.027 9640914.921 9712702.056 10058966.98 9325570.53 3-Indoxyl sulfate 94350587.13 108378760.3 94441058.33 145718077.5 151692854.1 113593274.1 50861390.92 65628823.71 81437543.97 113777740.6 233591758.2 131831692.2 87650426.49 42840887.9 81517846.62 47806582.16 100628827.8 89090413.54 61295767.72 127179983.7 74520998.57 160808526.3 78554071.92 152512993.8 52344661.88 52101363.41 103623364.5 106249554.7 40699113.88 173853647.8 28418044.74 81023065.75 76243108.42 192952207.1 131179637.1 77856636.28 124069723.1 40961229.04 86961274.6 113808754.9 33126755.6 71515966.27 103149484.2 126314431.3 58090269.54 40916585.36 112479350.8 187768202.2 94765833.82 71784880.21 43461715.01 68108721.97 91264462.63 119517980.2 55015429.03 93292528.96 56753009.2 96452601.22 68662562.93 184159398.7 25708531.37 49882325.08 206077788.7 151373709 107458158.4 87628851.22 100207251.1 71171301.16 132373863.4 48282326.31 113010195.9 53747251.47 53738657.02 117678995.8 151670678.1 101268700.4 42550107.89 206821608.7 92201778.93 25196612.55 89346707.62 158629659 87893333.57 80576992.8 138678006.8 114996493.1 77223549.87 105540935 35281302.5 111225571.8 48125894.37 117764031.2 79788859.59 22745221.23 132290086.3 101909636.5 98029829.03 94049272.26 91968313.14 93288630.44 94632055.82 93629712.34 94127633.53 90985348.32 90659865.97 91011363.77 92387375.76 95164118.41 84931211.34 96011632.98 95159886.78 90305915.95 Docosahexaenoic acid(DHA) 43995096.29 17680575.64 23149297.02 15262017.7 47752813.17 20680036.91 35316029.13 19311522.8 15536385.15 9082304.053 31681104.59 21648672.48 25644530.83 30379814.31 18971036.24 14427237.43 45594953.69 37707747.14 32377596.89 21308652.45 14115795.48 9365761.648 30526825.8 16828157.92 10630282.66 21809663.82 15885304.46 12829624.78 9468002.162 13209277.04 35663587.9 21416667.37 9394394.608 12988461.6 14439403.35 39428102.15 13968673.94 10494597 24327230.18 12457094.25 13876078.21 19715736.34 15420347.24 24048743.62 17832873.08 12389850.93 40053847.14 16149157.93 19864575.06 7646965.103 16594686.96 17989862.87 13361616.26 18341123.88 16268658.94 20625617.15 16675950.14 21486600.65 11676600.92 15247871 26477817.42 10539549.3 19854528.33 28948493.05 23202686.75 12938950.64 17602252.12 18458986.03 15508268.52 12652335.58 22912246.98 31375241.89 36714684.38 20070404.2 14401147.14 10601513.33 26978279.28 28550351.46 12817102.93 23508328.15 39027962.47 10069452.64 18557514.83 26005315.62 21776173.42 19441416 10120467.06 15339318.33 18963303.93 17204184.44 19145524.84 13057930.56 9224174.062 19739146.32 12567181.4 32994201.61 23338824.02 20625611.16 20883996.74 22361838.07 22564739.77 21191407.15 21938397.11 21374160.73 20249996.06 21689588.91 21381206.49 21089223.95 21809850.21 21287437.11 21887187.82 22413952.31 Pregnenolone sulfate 9112012.433 11364201.55 18072870.86 16747241.77 9414424.501 10762707.06 12576758.37 9010120.749 14744612.44 14497082.15 19786039.91 18484887.43 30171712.73 17694988.98 49746564.75 27610093.89 13361271.77 34075888.51 16672568.17 59064395.96 38060897.11 67242784.85 20358132.31 25312746.04 23909736.33 16644606.6 25295650.07 16722510.11 9913414.187 16089092.76 15153946.23 14432011.7 19295537.28 13696427.57 13338252.08 21679064.18 33498332.86 17300245.62 38907769.99 42953401.52 121545034.5 13549695.15 13255596.27 73100692.76 23364014.72 57405399.33 19942501.92 31167760.61 24738394.51 31840519.33 44799794.26 42395414.48 4638269.132 24346628.48 73638600.83 38064215.38 62318493.78 27060465.37 27944993.28 39573309.61 28026737.05 25076466.27 11320657.35 18600496.27 15605914.57 17721175.09 26179596.47 38112926.94 44401301.49 27963578.53 41353870.62 19493698.53 24369587.72 25613998.47 20724723.82 15319887.13 20907938.43 89065877.61 32765169.9 43245439.12 36391443.91 20322005.42 12754966.03 10941782.62 36819592.13 19609965.12 22846321.82 13443238.92 14982219.12 16809515.32 9127444.564 13488318.8 17949346.79 35362596.31 13012161.62 9778103.652 31187584.87 34505986.63 31459949.69 31783808.61 32354734.54 31519188.25 32310101.29 31085684.01 32993832.12 30858269.9 31592299.15 30875044.96 31719122.36 32231930 31820336.29 28691342.08 2-Ketoglutaric acid 827806.1281 621687.5971 440637.5337 1230480.994 501193.2218 669662.6644 618814.4078 617737.0866 921960.3417 706460.2505 606481.7689 814987.5124 706141.2244 594077.8133 639719.8738 897965.6892 674405.8532 947457.2751 442618.5127 530788.2284 449034.7202 480389.7534 782197.1041 1152591.755 383888.2282 349759.2984 656392.4317 716193.3008 427288.3377 795793.0689 233270.0303 318498.2958 383278.6251 348788.1527 729611.234 439352.7982 379002.6927 441470.6204 744533.8311 733259.3762 835816.0074 630125.6021 771117.9597 607561.8785 751537.1496 779280.5137 944472.669 890019.908 749986.7709 893545.9523 646352.1612 712199.5754 542471.0916 679399.7491 582860.928 633340.4212 907675.2724 806946.2275 656483.7684 490786.5686 527838.3328 668349.2428 615669.7784 696376.8099 663492.2103 471708.97 774356.7326 1022632.413 819395.9418 622033.6379 788167.1988 854987.5367 504095.782 626028.991 578909.4213 658498.9722 439923.7132 489410.9524 408100.729 593525.8471 611908.9728 619146.2463 979111.4867 741161.616 819564.1689 769998.8438 680425.6647 795963.391 571836.4907 835912.0016 539462.7577 649247.7589 477179.5202 455732.4789 575236.631 871077.6295 373623.7136 636481.7167 613524.8306 794455.3673 586844.4159 599588.3026 620230.4614 738619.6978 746803.2297 705952.0509 679792.0739 679458.3315 722074.4855 639211.7477 601721.7446 733716.4232 N-Acetylglycine 9646928.039 4274938.012 6847111.712 3941698.314 9047930.906 2947858.093 7618255.391 12937100.39 7383874.972 7321586.854 5613702.59 3367659.705 15121960.46 5199789.195 3911219.044 4002078.683 4156863.283 2770295.446 4188395.822 2264967.163 4685539.743 3038715.691 4704846.515 6823984.778 3031994.37 3422191.349 6665588.751 4191471.208 1803129.431 4476143.38 16775810.86 26291920.74 3820984.826 3684241.354 3563930.998 6077988.374 2532193.652 2306073.523 7412654.725 4939768.44 5755085.653 2913723.598 3404236.048 2013985.803 20928799.81 4952075.098 11218222.92 2067570.964 5309719.803 3781461.578 4871987.312 3049266.048 7926021.281 3126031.053 2478703.921 3889806.006 3494016.522 2601472.207 2066385.476 4432551.356 9832134.835 1687939.448 3442295.037 4679567.056 6933933.478 8722064.789 5150993.856 3458371.091 5820174.915 3030272.217 5190247.374 3725898.011 6182639.208 8409046.034 4222683.624 3414410.45 6852192.875 13389810.01 5869620.424 3389105.112 2250769.374 8118268.148 4834576.356 6425236.947 3582578.694 8559269.212 4510869.787 2775724.641 5065318.916 7417804.36 2228266.192 2653482.312 3647199.191 5637324.1 7777789.111 8189341.498 4072736.542 5008831.19 4850943.766 5074895.029 4557365.062 4966442.647 5100585.181 4680048.124 5157726.737 4995446.031 4925246.137 5168272.623 4964024.312 4714793.688 4513548.244 4942910.81 Pyroglutamic acid 5810042.121 4843764.819 4179078.504 5577653.206 5021855.383 6829938.628 5292888.227 7922722.752 5049562.135 4894748.18 6244959.619 3017173.839 4258753.248 4106092.411 4982303.693 5069366.064 6218618.397 2913080.522 3453639.845 2842065.144 4288463.081 4391941.1 1884699.417 6415783.138 4040980.773 5109225.991 3284322.071 4911560.478 4154596.185 2659410.692 12555983.77 3147718.27 3281396.26 3546132.64 2303037.913 3728943.841 2783997.032 4082229.094 4716772.17 3886670.697 7530359.326 5049259.088 6584760.608 3111991.607 5573365.111 4859954.161 4750715.512 1980269.889 2752231.932 3923544.378 4942866.945 3866779.903 2954666.786 4590069.573 3076191.077 3105383.474 3020626.501 4708067.918 2418557.711 4825028.773 9765580.309 4590309.085 4130591.252 4308883.761 3611666.243 6991338.806 7275175.253 5669707.935 5451302.714 3454515.648 4810590.694 4083875.206 8580810.993 7424967.529 7905123.183 5249447.886 6615348.265 3707630.499 3940081.112 3022487.945 4842302.962 4063116.612 6540169.507 4925937.438 5181784.257 4148998.252 5232448.529 3836449.573 5481161.022 5400062.959 2073091.748 2601057.285 4327838.842 6818974.571 2954859.799 4996762.869 4290249.551 4627573.35 4338344.688 4144373.906 3725449.723 4318289.525 4399638.881 3984959.113 5112411.585 3297627.429 4192503.922 4751747.395 4035346.353 4063408.451 3999272.822 3844728.427 2-Hydroxyglutarate 1510037.236 699891.7125 747718.6111 880177.1445 517032.7581 443675.4964 439179.7497 403366.8608 483833.9849 513367.1302 713141.9143 536367.9815 597648.863 421055.9295 534101.9637 681965.4115 406240.975 1039824.481 1159456.244 1103709.632 557583.7652 510944.7689 542402.2032 758717.5668 539665.5137 458366.3615 571217.8303 3143803.304 626816.8873 837118.3076 183859.9781 351967.2775 635171.991 639592.7473 469230.977 597134.8331 442403.2918 671752.1906 502104.7795 759624.7308 997815.4066 598730.0107 1194741.21 529518.8002 858527.6955 1339677.845 1000239.564 481110.8725 747596.3275 997539.0975 632755.7031 5798772.212 792345.0417 681058.0627 1094941.081 709996.5583 640733.8071 753334.7381 825072.9697 442153.6777 780721.0294 441380.8806 511411.9156 577284.3337 545130.809 685715.7083 772853.5016 744399.773 993855.7963 446750.7512 815994.517 613194.6145 554421.4808 1080194.771 528992.0972 667436.4406 599962.8933 452560.8422 618436.727 538211.2578 646943.025 526910.9194 438461.7773 1650355.85 498247.6009 573064.4794 1008148.951 623144.3019 536970.5434 617569.9558 664229.1262 456092.9507 548844.5765 461106.1626 612776.6055 600496.6047 520460.0861 659706.9148 654110.9818 610092.8235 614111.8633 621679.4216 657651.2407 616729.9804 701000.8205 638026.3951 645517.6985 611317.5719 655657.4461 637451.7599 576879.4622 625731.0961 3-Methylglutaric acid 547964.5575 422348.9456 4071446.989 282612.1124 283938.1523 143916.6391 690836.2736 376455.903 312033.5424 405097.2377 401463.2639 240245.3448 573600.1422 76137.39975 384186.4094 540032.6893 183462.2496 519246.0496 1099329.563 568584.6458 38858.50679 386581.508 814036.4638 251946.5829 379623.0023 80556.98151 725538.1704 1247170.691 325434.3095 221426.1266 117681.9602 423267.4221 186121.0281 730966.8729 868859.2169 638261.455 320023.1817 4062412.262 471085.4905 2062174.366 803118.6001 288498.2685 1631243.597 340908.8643 146894.6914 218799.3861 384096.6895 378943.797 514252.7001 4022739.235 163321.0036 7114325.834 361116.9591 176131.3521 397996.1098 404963.0987 459375.01 2368179.611 898230.4471 263613.4113 541629.8782 232536.7545 216096.3736 363636.1557 391573.5264 127797.7641 194396.9903 421134.3304 724891.369 212534.5839 456926.4645 430427.5843 51612.28127 4189627.052 0 222831.5606 378067.8432 98621.60427 1607795.676 928892.3672 641889.6469 233273.1432 143881.296 1172296.907 93342.07834 381459.3 143672.1574 328471.2031 130314.7947 782328.062 834626.3273 302265.4853 264026.4877 422583.0139 903477.156 120878.6934 184971.6483 269513.6959 285007.9322 253466.949 248364.7467 278381.1108 222956.8229 313613.472 305838.5934 285088.8525 275531.2522 254082.298 320201.1132 220162.2405 269542.1897 271245.5998 N-Acetylneuraminic acid 56515775.42 27739185.99 369968374.7 13053106.78 19913421.59 28472722.96 72413568.09 61854981.91 16644142.36 8526320.514 53698658.39 11459222.98 10246915.05 32744448.79 30619768.34 33459414.63 10399964.17 46543927.51 47169539.7 50267224.52 18154856.75 27781109.55 49270810.45 20684067.5 18906651.74 17899141.7 16688337.88 75037140.61 17617946.67 16092686.01 66612448.27 21864332.74 15852289.42 26915262.78 25343501.12 40076964.31 21665483.43 70760809.35 23484357.63 71105110.07 133699755.6 14981582.6 117087582.5 24866555.39 21784798.31 34124763.55 22785218.1 11906114.73 23910530.36 30802128.9 24534679.31 303949729.7 48141991.27 8753389.059 104296026.6 27017232.92 21618452.55 93310550.78 14098807.13 29770974.17 97110335.63 47071729.33 21180246.25 23151896.1 3914233.209 22315635.81 23059452.58 13972399.39 72113434.62 17472959.33 9369621.444 15114335.21 31331489.9 42946301.26 36359388.77 25392305.44 40401370.64 18174885.63 70721694.88 67704309.06 37040317.45 11800108.18 14323118.74 48231684.43 10404248.37 10728070.11 19703826.21 16874593.86 28559888.17 13812075.35 214529709.1 45284227.83 23805533.98 47860178.4 30137183.41 37168792.01 7042615.187 8988080.455 9103320.929 8853522.211 8598742.544 9110736.117 8931495.738 8931739.232 9854253.745 9516438.531 9038630.408 8421251.824 9207202.819 8961294.161 9072298.676 8883543.719 Malic acid 76469363.14 38954814.86 62930365.15 28133325.64 17972645.41 19753266.25 40942307.19 23235970.94 26855016.52 18185986.27 45472133.32 20966882.2 32292170.3 14974360.71 23485192.96 27312105.33 19127726.16 57567751.58 16637625.74 18961828.97 16335537.94 19188505.07 22690788.12 41567474.01 26392005.98 16319516.79 28279561.81 72546737.94 15269638.79 29743768.09 21125550.88 23487504.42 31781724.07 34673193.08 14953546.79 23835959.45 11159370.63 37917936.58 16401116.28 146087402.3 117080853.3 25231564.33 81248648.14 26905970.19 44911721.37 62330748.74 41847621.19 32586991.74 27920529.47 37909747.75 22744379.04 122651083.3 30276017.95 25687808.59 57481770.5 33028273.11 36524551.25 67694614.82 28679518.3 21950068.51 127100642.9 37522215.3 22446916.98 29919576.54 32605228.36 31257627.75 33458568.41 37273892.96 76755538.37 23914417.61 33238032.5 23863782.41 26799380.68 59797414.9 24832250.78 13387327.98 31026606.3 32340163.98 26361809.08 26924632.34 23569336.51 20665213.75 32793404.45 78489822.36 17363320.27 23553339.35 25171631.3 22044727.28 16934294.53 19212414.53 31196826.54 17224279.01 16292793.27 22738302.78 35061510.48 23334879.81 17203235.66 16838429.9 16818545.7 16923659.04 16656546.49 15832175.67 17156118.05 16886958.54 17171300.87 16072171.72 16876553 16646132.86 17527449.77 16569499.35 16143495.5 17043107.2 Fumaric acid 3362618.734 2032916.946 684811.0394 2588291.123 2401871.551 1384515.368 1964881.284 1755583.184 2063796.811 2696154.037 1937372.039 2690039.104 4490789.65 1524605.713 1627887.611 2899535.209 2495340.617 2679806.963 1805735.143 2264733.265 9455550.669 1257723.218 1954139.173 3064651.576 1638781.326 2382103.128 2865558.022 1759089.784 2063889.18 3205635.913 1270683.261 2739179.333 2770003.996 1200884.361 2008227.946 2296487.911 1730132.589 4341078.641 1842439.199 2797401.288 1634984.043 2518856.466 953726.0253 2524576.282 3183635.987 4191663.561 5102321.321 3338260.462 4157848.367 6924264.016 2528982.6 643200.0196 2062063.879 2609807.152 1881203.976 2692160.132 3424616.716 1940925.867 6047317.652 1561590.392 1404185.116 2088534.863 1601738.276 2021253.933 3039225.617 2674614.43 3572541.017 2956552.296 2204356.704 2101007.211 3616493.888 1984208.066 1320542.686 1222116.829 2201427.34 1086315.522 2091744.897 3591842.187 1033171.598 2203934.519 1484863.674 1830061.243 3130377.956 1515179.314 2007706.522 3395185.885 2422145.941 3295240.627 1471666.34 1656503.502 2200019.833 2766441.63 1262856.402 1333162.469 4241765.447 3330539.67 2955957.717 2798119.987 3001863.893 2934280.812 2932871.093 3096887.695 3134758.791 2782511.624 3025947.507 2909418.543 3003202.248 2699434.248 3044473.851 3036054.182 3030448.894 3136404.647 Succinic acid 25737843.05 19280286.66 17288700.45 31630005.37 21345753.72 18538561.65 20053623.21 22193488.87 23005116.92 26460223.32 22076322.44 21889299.88 21585479.42 15405982.56 19036082.72 19339458.49 8264356.797 22801013.87 24530139.39 26861583.57 15549952.51 26079555.78 20186193.26 18650401.9 16976883.85 25600934.28 21474350.71 12223077.65 27437806.54 17977188.58 21395103.45 17945938.99 21741351.93 16954309.67 16998335.4 18541468.83 17655959.33 20933198.18 20311341.09 33528925.35 25276872.15 24474936.39 23431131.99 28598752.7 29484772.15 26618872.55 21181035.71 27387820.93 33378113.82 25488009.96 23816405.42 23809453.18 16628084.39 11534140.61 27283308.37 27663874.33 15534822.25 25054215.88 23613601.95 18195915.83 22268718.23 32315941.1 14737834.66 20405411.69 21491538.44 18404407.77 23574650.89 33654955.94 22439333.24 19215848.26 17968153.12 17667830.72 21066766.71 21179984.59 23433904.73 18894069.32 22488314.07 19140262.12 18025763.6 15113430.58 21098740.32 20522286.37 24581655.89 19650159.82 22558949.36 20796287.85 24389804.8 24822697.71 23000019.73 29402059.99 16119333.03 21067713.69 20307388.42 24476131.45 19715309.22 17041903.34 18925532.63 21998009.46 21335715.37 21523858.15 23551502.17 15030799.04 22897978.36 22061656.41 21955214.31 22766386.5 21722131.41 21483590.92 20746332.7 22068674.62 21530045.24 21151472.75 N-Acetyl-serine 4729045.942 3040733.266 8609335 4024526.785 3332126.317 4284347.675 4196053.155 5725688.915 5026128.533 3697111.945 5461977.082 2740803.629 4031876.365 2549635.298 3752238.615 3571840.179 3091384.294 2408416.61 2354354.03 2299708.684 1824193.583 3372049.259 1920762.554 4952890.548 2976310.752 2872513.37 3968087.336 4437902.464 2662093.296 3933150.167 4507205.859 2818692.722 3646873.262 2613640.161 3808615.108 2943809.54 2504303.69 1998915.47 3301901.038 3390605.714 3627918.053 2106640.463 3957293.102 2637537.919 3702164.761 2999486.307 2850933.381 2438646.565 2477797.045 3340463.014 2532332.995 4175941.413 3013809.568 3920072.275 3049939.778 2836258.226 3503378.066 3107158.123 2225299.543 3288645.296 4248061.825 2192653.327 4133241.468 3572608.253 4188260.42 4259414.831 4063756.917 4627364.023 4521717.978 4081590.94 3632913.516 3216853.117 2805526.754 4419068.276 4304374.157 3534315.201 4212016.556 3078965.335 4206386.217 3030862.912 3237446.312 1549355.726 2764370.01 4422144.24 3171288.14 3328954.27 3847952.653 3964471.456 4039047.13 3435812.952 2473941.79 3368617.322 4203850.272 3444547.594 3224162.985 3407673.479 1612124.919 2390948.426 2424853.861 2358172.081 2318920.738 2516711.975 2378807.752 2356746.55 2798048.354 2446323.65 2409266.388 2525222.149 2495896.156 2268296.93 2143216.492 2482917.299 Quinic acid 4417542.359 143678711.2 7151361.55 54944882.65 58157339.68 146600924 45838152.72 3227996.322 156278932.7 6098434.031 109223109.6 5812689.015 728088.3196 32615922.08 109527958.8 63741591.66 2577461.865 124814348.3 23373600 116498935.7 72027860.79 140807505.6 25586029.66 1711418.788 97573304.29 6450113.743 35932312.24 45773108.99 39395276.17 1274358.87 5331786.961 100224450 14362520.44 28852517.4 4179737.067 28603297.94 34677967.94 74430808.19 9421331.219 2755395.258 18531324.45 2672369.337 81743311.94 43890009.35 3973537.104 2635601.303 13380811 838803.4473 5567073.039 1911487.651 45188805.12 5226176.799 77770012.96 1601062.555 25554120.03 60232379.68 30036272.55 1851699.501 765414.5721 30883725.02 1789318.123 4053336.686 1927555.817 78587313.36 20564349.36 9220802.802 1889084.055 86560453.63 5276113.013 2417032.505 4894047.69 5699636.382 16587036.07 8464625.112 2850426.296 3622372.82 2633467.877 1742858.778 1557058.768 9606684.301 30295447.53 1841776.873 86250771.04 32433865.02 12158929.85 59528272.33 30370413.95 33505329.41 8224582.471 10197560.7 4112942.002 2607716.588 112837094 40488170.4 25690030.99 12085554.31 18293811.44 23831880.48 23513328.24 24447806.69 23805658.54 24083616.53 23483117.77 24108819.18 25738297.97 25440430.83 23975543.15 25012379.09 23306655.07 24267928.27 23600487.13 24085991.48 Glucuronic acid 1489331.018 1686682.185 1852456.975 1675647.051 2468424.033 1806955.106 2422535.525 1752318.575 2224302.38 1487334.61 3526498.97 1241020.266 2362841.149 1396420.857 2823323.376 3212084.334 1310722.913 1596943.044 1975072.653 1822932.108 2629406.082 2403859.741 1701562.511 3393163.412 1728611.714 2916943.634 2170699.2 9906488.132 3884307.232 1856455.739 892391.9086 1129823.498 1641507.788 827994.7719 2480162.293 1477346.299 1273768.025 2460905.231 3045020.106 1798962.397 2054091.247 2335153.592 1404806.358 994097.2141 1091268.021 1600113.924 883869.5976 1522656.802 763752.3748 1756656.215 799253.4709 1755747.691 2279894.127 1340674.272 2159086.241 1452273.613 1224372.859 1055706.029 728415.8349 1492600.724 1021728.171 1803051.834 2788404.117 2212340.35 2341363.275 2306555.576 2788421.343 1762053.565 1343967.726 1890217.881 2839540.51 1572038.624 773294.2115 930746.4487 971874.1469 5331973.97 1036651.934 1876229.247 934797.1011 1584236.07 1478383.916 1520419.869 1048479.537 4973972.736 1420639.423 3282356.502 1327958.114 1093448.156 1578542.552 1453483.784 4876968.129 3000790.161 1453201.854 617142.6675 2081400.111 670571.0771 1398344.782 1365964.401 1455472.727 1079384.705 1296813.324 1454559.813 1374599.949 1176847.087 1454762.726 1077105.237 1326803.491 1265115.808 1387004.965 1144490.569 1344447.511 1213700.774 Gluconate 25951006.41 16566416.66 32394816.64 17349628.12 35234331.93 29734593.04 29504710.16 46451598.21 14458185.7 27970622.17 32186832.28 19429295.26 16579042.68 20214577.62 25582627.6 20799497.54 23119050.65 12790169.71 12956066.75 14025860.8 14682633.42 20410645.51 12717190.67 14468711.78 20987791.73 27703789.45 28547236.01 28151370.2 25419315.64 17798173.47 39854594.83 26267891.55 25560140.37 13920320.48 13230422.22 21971273.78 13758075.24 14284206.22 22530801.75 16148180.61 20557325.86 12764262.74 24908360.22 14090613.55 14549531.1 20411730.9 15051327.33 12693292.72 20076242.46 17354768.41 17423927.43 24685398.86 23762259.27 21374046.73 24629949.31 15137828.35 16346597.02 22432597.98 13521022.08 18123755.93 31713435.35 17636370.09 12803575.37 19763410.41 15224573.33 30711317.24 21867034.66 29288150.15 18979639.36 16085866.54 20405012.11 21340054.53 34279016.7 29172912.22 36365582.85 33597148.98 33446051.92 23449552.86 19468712.25 12974346.41 20972248.93 13536137.28 20012410.51 28596483.48 19344438.51 28012447.2 27434747.01 28763622.82 35848326.39 33029974.66 13748861.59 22607800.95 22174110.69 31013914.13 15402077.01 23210340.08 14531917.42 15088598.51 15317677.81 14326272.52 15009718.24 17192257.85 14108530.27 14948205.07 15789008.88 14293141.95 15067458.15 15198566.32 16026452.72 13639506.23 13748950.52 15211484.23 3-Methoxy-L-tyrosine 396022.4814 127073.5347 300980.8242 254023.8365 266796.1144 335361.8814 425543.57 499278.0546 444114.8081 592587.7158 258423.8081 378694.6927 151078.5585 60701.01121 222017.5929 126396.8387 236666.5543 104389.0191 166311.2001 105191.1301 38369.29986 219039.1172 52909.19999 133534.5311 159647.6134 142128.6844 191616.2157 218971.0802 129827.5238 201733.5924 215280.6094 131740.1736 475516.5157 62025.4197 362444.1782 197934.5084 250153.7064 174791.9359 204583.7768 377955.9189 188487.6434 146687.5524 546840.5433 270238.8563 226058.7334 315053.2759 237462.2594 197557.1037 213608.4618 343525.1817 388074.6829 345583.8694 113695.5171 409279.9485 106336.0084 240397.7482 228121.304 182185.4508 135696.4756 448319.4766 1216533.813 461571.7177 363843.5701 222232.5789 345183.1139 157849.0556 376113.492 584854.5928 484345.1091 376512.8888 353625.2022 378913.8856 181149.0168 521548.5258 262340.1223 233395.4235 789241.9359 497819.0451 155748.9113 456958.5123 140956.0939 40778.06884 169800.9941 260090.8603 130370.1063 132889.5683 347237.8002 431476.1805 583080.5315 565502.0744 125830.5464 370085.8184 243234.2546 288177.1529 489384.2871 192665.2037 85746.77468 274533.4391 234387.429 173316.7015 311068.1448 149786.5116 190256.7793 269622.2652 393100.9293 144027.0502 228585.2356 170199.3279 282485.8007 207090.6907 186812.1659 179700.8571 3-Hydroxy-3-methylglutaric acid 5816685.181 3494510.827 6120595.458 5606780.382 4338825.065 4914160.566 3301724.862 5792614.722 6757225.758 4468726.736 4766241.884 5006195.154 6030206.084 3579794.815 5406026.476 4948065.298 3633656.45 3529157.217 3796534.206 5068719.954 3886790.328 4925655.173 3115447.708 5636103.81 3633313.657 6759193.013 9007655.899 9359682.761 6769177.763 5593676.293 4068470.825 4712695.437 3407221.888 3234166.592 3925890.573 5377391.928 3374117.097 4653427.526 9398096.399 10297471.87 10493983.66 3668695.663 5800423.139 4823746.248 7381043.237 6715097.717 9089827.185 4278888.654 4853720.646 6533193.157 4114085.085 6065044.345 4730928.038 5018928.546 5024963.743 3892685.67 6200005.114 5884293.801 3735729.264 4890752.814 6353927.437 5183333.579 4608534.393 4899260.983 6361795.637 5934571.893 10184099.89 7199718.802 6567982.546 13457600.91 6315021.155 6031045.836 5459739.773 8074531.419 11201047.43 5561537.288 6760079.895 6545271.506 5112686.796 5570210.904 7101000.269 3850960.764 5505797.487 5646124.555 6909600.903 5948336.757 6688330.034 8445753.33 4639886.848 12951722.98 4717919.293 8595637.861 4600120.733 8386622.283 4727576.002 4628470.123 4892422.51 4997564.624 4981674.374 5165571.646 4621713.654 5605798.154 4930218.374 4890360.531 5170581.905 4924812.666 4994764.169 5405522.224 4958358.011 4925585.971 4919453.378 5066350.796 trans-Aconitic acid 80734239.62 73139614.92 60991596.2 121524805.9 78948810.98 82753531.75 70258783.47 84138280.96 88777150.94 69559246.4 89389533.86 54176329.92 61150801.02 48508506.91 54944973.12 69803845.72 63095196.58 63266522.07 29707465.77 37046745.71 36390285.03 47878096.42 52018152.73 92911269.96 48091424.53 70276094.07 87797730.47 94459116.81 56145100.89 68692665.78 61840228.6 41846704.97 69422641.09 47581139.08 53568710.96 51793087.45 45273264.9 37460003.98 57877399.18 93141057.18 84798951.66 47902718.73 69787112.53 50518137.02 91820546.19 78190229.61 80424666.2 66570376.92 53244384.42 64285995.93 48140845.47 82281241.44 55599538.17 62866044.19 56522552.99 51421963.25 59918163.28 62290640.8 49260446.13 47708521.32 71999880.68 47981590.39 54129023.69 68357195.14 108162701.2 65148058.55 94746279.26 109989749 74759126.87 84382863.73 81304851.02 92461537.19 87568824.39 79917612.04 103604749.5 56354805.92 69393613.09 75231487.29 53047062.65 74478178.97 84766589.53 43899810.69 87011719.43 64566758.33 64266753.29 65295740.37 89622425.12 88676844.84 59086688.58 79775081.31 47382291.43 63379052.6 63983694.46 53807769.22 64194920.03 97504919.65 63146116.48 57859352.08 55688515.66 54921804.59 55411036.85 58596392.66 55532243.77 54180262.2 52740613.78 52849460.15 55117440.21 56929679.3 55192019.33 57100029.61 53059802.26 53966245.58 Citric acid 647641665.3 619021316.1 524065009.1 720199420.6 651430877.1 599472291.2 571046475.4 626696863.9 703758247.3 603967213.6 587643850.4 628479684.5 735205089.8 614364648.5 398936255.4 637498986.9 667246955.6 881588768.3 460067993.3 452950391.8 598816544.3 512328055.2 799648439.5 624667320.7 524676732.2 650037683.1 653870034.1 570008545.7 479210792.1 581709750.2 466147942.6 492988535.4 606795354.3 577481725.1 514457616.4 555803477.6 500235707.1 568475278.7 693123524.7 859879906.3 584848358.8 630847155.8 635562928.1 609160794.7 817368024.8 771372254.7 854730378.4 977148366.4 876416700.9 867288435.8 592923586 771491299.9 708743338.4 753954285.5 621310467.6 633644654 864258610.1 764053164.2 768904320.9 526126478.1 727533090.7 829324844.4 558707063.8 608200802.2 877528903.7 505256939.4 909460208.5 909536539.2 618515203.8 672491912.7 584013354.5 706327554.9 740141704.6 701896078.5 497908752.6 431743769.1 629818916 802101472.1 582893046.6 720321466.9 624471992.3 670169157 877502470.5 499300594.3 556688105.2 688709332.9 663195811 753216133.8 688863196.8 675620071.8 447074074.6 756992568.8 496420202.1 551275665.1 598562797.6 681753044.6 633169591.9 627674228 635088685.7 636447696.6 615891975 668054524.5 640208135.5 616776982.8 632869727.6 635626962.7 629799351.5 642033559.3 649119735.1 617998163.9 636857684.6 639116054.7 Isocitric acid 4879446.479 5249944.818 7354659.979 13533460.62 6457988.259 3950155.598 4693591.663 8428599.777 9909782.568 5896135.121 7180463.869 6561718.609 8136233.926 5251002.857 7165990.678 9791945.71 6858886.812 15378051.74 4097128.026 3985794.049 6522938.309 5476274.403 8869299.527 9267749.18 4723193.019 9387793.129 9252739.27 11679417.03 4739155.396 5495306.85 1795196.981 2892276.635 5342049.384 4318760.369 5665967.925 2885735.801 6889585.697 6825595.358 6775600.173 11430084.08 8855877.804 8142232.429 8786474.266 3831218.044 12481648.29 8694384.075 11690891.05 14112167.44 12702434.18 15834190.24 4976229.462 6642137.335 8080767.716 9674330.027 5515817.526 6291154.473 3368766.367 4327342.539 6345666.4 5406565.346 5817167.433 7926446.222 9971912.536 4805217.388 7775586.201 2931745.665 7741401.529 5350147.8 4486234.046 5365401.534 6220755.896 4329566.415 4935092.293 4543297.949 7260534.815 3871432.434 4563907.08 5894151.824 4459623.881 4688043.121 4777598.604 5869047.806 12683513.51 3779717.324 6425688.784 3902635.129 6775224.017 6315887.157 4047234.06 4568127.806 5022386.188 3401389.7 6587955.815 3744171.94 6917245.102 5716932.452 5954140.115 6945565.413 7198257.542 6496189.39 6849263.114 7345855.229 7159423.449 6568627.896 7348255.187 7306506.307 6966470.619 6549295.784 6919998.369 6987195.499 6680094.955 7004464.762 2-Aminoadipic acid 185530.0275 198333.802 1130648.922 2157380.272 263029.9903 192576.8966 216686.4352 94248.8491 2420729.977 2454003.654 366824.0541 5287989.385 1257013.114 1114548.845 1717589.932 1429200.317 864150.9863 2191534.86 2753123.958 4169879.942 2652005.918 3031349.115 1814285.191 579952.0101 1056477.9 1629119.708 1109428.756 932586.7009 257381.0126 1145614.245 0 23151.25098 295687.9495 200129.7614 3072511.496 371413.0857 1528605.15 312446.3282 4053612.76 684671.8334 195212.457 2484462.808 713723.8047 2660062.221 46503.09428 94161.23182 1362207.784 3316167.299 1048100.876 3049075.462 2207024.664 154633.1019 2541352.606 1181209.337 2651568.399 900549.7672 2641789.47 3286598.431 2268282.693 316749.6675 23854.20874 1219099.13 2372236.647 654529.2394 236899.7062 51630.18396 350432.0359 1771725.152 1437451.171 169986.8487 1801323.354 125992.4872 55192.58476 286289.3647 103693.5749 216078.3035 87551.48188 90499.8643 312651.2495 816503.2087 175385.9582 1853127.283 6684566.713 553213.3056 7261612.04 1283075.664 2308328.18 1731657.876 33152.69349 811530.652 5414058.541 2882309.019 1949477.002 131785.1836 572259.143 94530.16544 2173163.815 2030941.26 2338509.389 1994479.205 2279768.999 2555759.841 2381761.588 1936721.269 2113866.952 2370337.654 2184573.763 2174239.126 2227080.4 2165219.778 2145071.893 2436444.015 Asparagine 21015905.51 10164888.28 3837837.927 13336366.41 9925998.551 12039469.04 10319625.19 7950099.703 13956927.18 12252038.72 6733297.193 11261353.75 12402252.87 12314993.12 11058670.3 9585042.514 9576661.559 30357388.51 18385935 20578551.91 18339353.5 16307743.57 34761204.53 16615514.05 9369069.013 11423214.72 11220631.39 3497075.657 11249932.77 13247384.53 4712407.668 7724816.862 17153757.93 10996397.67 15796082.93 16168013.19 21675125.66 8989003.581 15657950.98 8203331.797 7076584.363 11343373.41 13232310.51 12214740.2 21148459.38 9092169.471 9633678.485 1512751.806 17785309.46 22722479.52 8876489.617 4010562.256 12271654.77 16938938.63 17300613.07 17487494.65 18760748 10824956.34 6768584.363 8230182.977 12642345.02 16900137.96 15776074.52 8696947.806 16715802.81 10367086.33 13657907.94 15901465.12 9452269.381 12162451.76 12756909.94 17351086.06 10306793.1 9919314.534 8140710.405 14502832.43 7320947.282 8515542.525 10883172.94 13944412.33 10966854.47 9962171.847 9269642.623 12866959.48 12648540.79 11877896.06 13761560.41 21700058.64 15829574.53 17571908.16 4595866.228 13494833.28 17104950.47 14355718.85 7959751.623 9158615.297 14128835.38 13957634.77 13321711.42 14400783.19 13933317.18 13243383.35 13802104.76 13871989.75 13971362.91 12934108.34 13788464.93 14309715.56 14879116.55 13547365.09 13590259.84 13578489.59 Aspartic acid 11658528.73 9255876.135 8290221.953 30788327.06 45139036.45 9760639.729 34222411.65 23552143.9 8839822.243 18796100.04 9222742.88 16222628.92 18906437.89 15719570.59 17887130.02 9209170.008 17091271.01 16791063.18 12939227.14 17888254.45 170132026.8 39665812.66 64266760.02 36560393.81 10274209.26 16681852.56 40112117.64 10300158.83 8134568.983 40060610.91 21625897.21 43742664.55 176704672.7 31440358.86 44002508.43 94020166.53 21091561.37 31993279.67 17730157.03 8954931.145 8671628.099 21772375.37 13025126.87 11291195.43 13598190.2 10793843.58 11124820.3 42413427.02 28391086.65 18279075.18 16730272.03 12168028.9 12425159.95 20041054.44 15713554.29 13825157.3 29424063.67 11701442.13 18799805.57 8829303.522 26155107.23 20727508.48 22419891.36 9383749.217 8682725.232 35379349.39 41995735.18 79201893.03 41511889.75 41341407.8 20966925.91 11011995.31 36803771 33771327.74 10555520.77 80591898.39 7403306.653 28861453.07 9092999.068 12212547.61 8545334.93 76766931.94 8264708.865 61421254.13 21370675.94 73555559.94 73491819.23 19459824.68 34659237.75 22316662.18 32467737.21 16577065.28 26079645.15 27416018.12 10249544.64 10708429.48 45829464.07 45171258.25 44106151.78 45216731.3 45080526.2 43697915.32 45001555.84 44541791.83 43049983.48 44316779.08 44691482.98 49236971.89 45336530.07 43386463.19 44309558.81 44115024.22 N-Acetyl-L-aspartic acid 24011095.46 21475339.39 18256074.73 24217417.03 32615823.32 20597637.07 17887176.55 24059463.57 26988645.26 25084952.65 20375597.49 24789679.65 33893479.23 31431502.24 33374557.45 22945396.07 23132034.1 12287315.78 21824413.59 17945098.63 36885514.89 28682304.14 16036360.54 25696490.64 25834677.59 33138377.86 36628100.23 19342813.53 21250128.65 24126397.67 19282190.22 34558151.68 25895260.38 18144161.3 19107598.6 23154942.36 11869220 24679432.48 30626162.2 21124677.5 17530394.71 28667264.63 30893781.49 16275223.28 29642734.81 24650344.32 24806181.05 14866535.9 12226438.31 15910204.66 28553756.25 17701917.7 28902332.6 34669820.22 16479647.66 15511673.91 14648869.33 21974124.74 13417560.39 25873156.63 34223174.99 33761691.6 33557151.71 18632994.88 17440929.22 20719860.66 26547016.51 26433743.09 27215019.4 25599643.37 14519223.05 19677443.01 31372811 30746181.12 26544700.19 32380692.98 20130740.91 24366412.19 26987741.27 14153311.1 20915729.59 25117609.95 25965258.65 28118048.7 33027874.2 24911638.02 33690257.71 22445817.68 21038663.77 18768427.53 17941083.81 22725098.94 13314885.27 30616201.18 21877033.4 20006136.67 30859347.93 27498014.7 28408910.22 27393603.87 27546683.51 29197225.68 27333094.09 27968831.83 27982179.97 25700400.29 27797528.25 28523303.02 27317727.61 28742404.23 28549810.55 28088466.13 Cystine 102222689.8 135377397.3 104797980.4 161707199.6 87211054.27 103973446.7 104992638.7 139320925.2 139298825.1 160162397.2 110967899.7 158417291.9 150394385.8 129879350.7 102437749.7 126739172.7 122392530.3 122347294.9 213858223.3 185553086.7 120582201.5 152008773.5 139160417.7 153120806.1 112189802.7 111905038.6 156793235.6 94725019.45 84975387.43 112924172.1 85255772.53 77358892.73 70873793.58 66334427.79 100628484.2 64854553.59 203146398.7 115969702.2 144204708.4 105603546.2 130273649.4 101853274.6 161162361.3 195792626.9 79507772.32 118947278.8 128846889.8 172383711.8 109802858 153519008.7 147121710.3 101076577.8 126179169.3 124872068.5 190177592.6 167578680.2 123781881.2 133136757.2 137817389.1 137340133.1 126676212.8 112794715.3 122520746.4 86484870.18 87238742.85 100806418.4 64735858.98 131383867.9 144457437.7 81412236.17 74006747.67 71951462.56 78735808.01 69987448.24 63188904.16 75074829.99 83362999.01 94934322.46 114368562.4 93303668.87 83039560.81 72564446.06 196577571.7 124197594.6 128072317.8 92744029.75 98960460.95 118287450.6 128288880 104859124.3 106765247.5 136760332.3 150457459.1 111766919.2 90895443.61 79110937.07 114126841.8 119129639 123131418.5 117193633.9 117117229 127098919.5 121663938 116679287.9 121278078.5 125743480.9 121947747.9 124066836.1 126789321.6 117948870 115550534.9 123697956.9 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB PubChem KEGG Glutamic acid HMDB0000148 33032 C00025 Glutamine HMDB0000641 5961 C00064 Pyroglutamic acid HMDB0000267 7405 C01879 "2,3-Dihydroxybenzoic acid" HMDB0000397 19 C00196 2-Aminoadipic acid HMDB0000510 469 C00956 2-Deoxy-D-glucose NA 108223 NA 2-Hydroxybutyric acid HMDB0000008 11266 C05984 2-Hydroxyglutarate HMDB0059655 43 C02630 2-Ketoglutaric acid HMDB0000208 51 C00026 "3,4-Dihydroxybenzoic acid" HMDB0001856 72 C00230 3-Guanidinopropionic acid HMDB0013222 67701 C03065 3-Hydroxy-3-methylglutaric acid HMDB0000355 1662 C03761 3-Hydroxybutyric acid HMDB0000357 441 C01089 3-Hydroxyisobutyric acid HMDB0000023 87 C06001 3-Indolepropionic acid HMDB0002302 3744 NA 3-Indoxyl sulfate HMDB0000682 10258 NA 3-Methoxy-L-tyrosine HMDB0001434 1670 NA 3-Methylglutaric acid HMDB0000752 12284 NA 4-Hydroxybenzoic acid HMDB0000500 135 C00156 4-Pyridoxic acid HMDB0000017 6723 C00847 5-Hydroxyindole-3-acetic acid HMDB0000763 1826 C05635 trans-Aconitic acid HMDB0000072 643757 C00417 Ascorbic acid HMDB0000044 54670067 C01041 Asparagine HMDB0000168 6267 C00152 Aspartic acid HMDB0000191 5960 C00049 Azelaic acid HMDB0000784 2266 C08261 Citric acid HMDB0000094 311 C00158 Cystine HMDB0000192 67678 C00491 Docosahexaenoic acid(DHA) HMDB0002183 445580 C06429 Fumaric acid HMDB0000134 444972 C00122 Gluconate HMDB0000625 10690 C00257 Glucuronic acid HMDB0000127 94715 C00191 Glyceric acid HMDB0000139 439194 C00258 Glycoursodeoxycholic acid HMDB0000708 12310288 NA Isocitric acid HMDB0000193 1198 C00311 Citraconic acid HMDB0000634 643798 C02226 Kynurenine HMDB0000684 161166 C00328 Lactic acid HMDB0000190 61503 C00186 Malic acid HMDB0000744 525 C03668 Mandelic acid HMDB0000703 439616 C01984 Dulcitol/MANNITOL HMDB0000765 6251 C00392 Myo-inositol/Fructose HMDB0000211 892 C00137 N-Acetylglycine HMDB0000532 10972 NA N-Acetyl-L-alanine HMDB0000766 88064 NA N-Acetyl-L-aspartic acid HMDB0000812 65065 C01042 N-Acetyl-methionine HMDB0011745 6180 C02712 N-Acetylneuraminic acid HMDB0000230 445063 C19910 N-Acetyl-serine HMDB0002931 65249 NA N-Formyl-L-methionine HMDB0001015 6995182 C03145 Pantothenic acid HMDB0000210 6613 C00864 Pregnenolone sulfate HMDB0000774 20845972 NA Propionate HMDB0000237 1032 C00163 Pyruvic acid HMDB0000243 1060 C00022 Quinic acid HMDB0003072 6508 C00296 Salicylic acid HMDB0001895 338 C00805 Succinic acid HMDB0000254 1110 C00042 Tryptophan HMDB0000929 6305 C00078 Uric acid HMDB0000289 1175 C00366 METABOLITES_END #END