#METABOLOMICS WORKBENCH MWoodford_20250917_110455 DATATRACK_ID:6443 STUDY_ID:ST004377 ANALYSIS_ID:AN007313 PROJECT_ID:PR002775 VERSION 1 CREATED_ON November 20, 2025, 1:09 pm #PROJECT PR:PROJECT_TITLE Coordinated regulation of the metaboproteome by Hsp90 chaperones controls PR:PROJECT_TITLE metabolic plasticity PR:PROJECT_SUMMARY Heat shock protein 90 (Hsp90) chaperones participate in the stabilization and PR:PROJECT_SUMMARY activation of hundreds of proteins, thereby acting as signaling hubs. A PR:PROJECT_SUMMARY mitochondrial subpopulation of Hsp90 has been previously described; however, PR:PROJECT_SUMMARY little is known about its role in metabolism. Here, we showed that loss of PR:PROJECT_SUMMARY individual Hsp90 isoforms differentially affects oxygen consumption and PR:PROJECT_SUMMARY metabolic flexibility. Proteomic and metabolomic evaluation demonstrated that PR:PROJECT_SUMMARY Hsp90 regulates the mitochondrial metabolic network, including respiration, PR:PROJECT_SUMMARY fatty acid oxidation, and redox homeostasis. Loss of the mitochondrial chaperone PR:PROJECT_SUMMARY TRAP1 induced compensatory binding of Hsp90s to TRAP1-dependent proteins, PR:PROJECT_SUMMARY indicating a mechanism for the role of Hsp90 chaperones in metabolic PR:PROJECT_SUMMARY reprogramming. When considered with previous findings, a temporal pattern of PR:PROJECT_SUMMARY regulation emerges whereby Hsp90s control the transcription, translation, PR:PROJECT_SUMMARY import, and assembly of mitochondrial protein complexes. Our findings expand the PR:PROJECT_SUMMARY scope of Hsp90-regulated processes and potentially inform the effects of PR:PROJECT_SUMMARY isoform-specific Hsp90 inhibitors on metabolic reprogramming in cancer and other PR:PROJECT_SUMMARY diseases. PR:INSTITUTE SUNY Upstate Medical University PR:DEPARTMENT Urology PR:LAST_NAME Woodford PR:FIRST_NAME Mark PR:ADDRESS 750 East Adams St, Syracuse, NY, 13210, USA PR:EMAIL woodform@upstate.edu PR:PHONE 3154646118 PR:FUNDING_SOURCE Intramural Pilot Program #STUDY ST:STUDY_TITLE Metabolomic analysis of WT and TRAP1 KO HEK293 cells in the presence or absence ST:STUDY_TITLE of the mitochondrial Hsp90 inhibitor Gamitrinib-TPP. ST:STUDY_SUMMARY In order to determine the contribution of distinct Hsp90 isoforms to cell ST:STUDY_SUMMARY metabolism, wild-type or TRAP1 KO HEK293 cells were treated with vehicle control ST:STUDY_SUMMARY (DMSO) or 1 µM Gamitrinib-TPP (mitochondrial Hsp90 inhibitor) for 18 h, in ST:STUDY_SUMMARY triplicate. Metabolites were methanol-extracted and samples were submitted to ST:STUDY_SUMMARY the Weill Cornell Medicine Proteomics and Metabolomics Core for analysis. Within ST:STUDY_SUMMARY the untreated groups, we found that TRAP1 loss was primarily associated with ST:STUDY_SUMMARY dysregulation of Ala/Asp/Glu, Arg/Pro, and Cys/Met metabolism, as well as ST:STUDY_SUMMARY ascorbate and taurine metabolism. Interestingly, we observed that TRAP1 loss ST:STUDY_SUMMARY appreciably decreased UDP-GlcNAc levels, consistent with our prior observations. ST:STUDY_SUMMARY Pyrimidine metabolism was similarly dysregulated in both cell lines following ST:STUDY_SUMMARY mitochondrial Hsp90 inhibitor G-TPP treatment, indicating that this pathway is ST:STUDY_SUMMARY Hsp90-dependent, but TRAP1 independent. ST:INSTITUTE SUNY Upstate Medical University ST:DEPARTMENT Urology ST:LAST_NAME Mark ST:FIRST_NAME Woodford ST:ADDRESS 750 East Adams St, Syracuse, NY, 13210 USA ST:EMAIL woodform@upstate.edu ST:PHONE 3154646118 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 12 #SUBJECT SU:SUBJECT_TYPE Cultured cells 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 - WTDMSO_1 Sample source:Wild-type | Treatment:DMSO RAW_FILE_NAME=ll_250626_MW2150_C_WTDMSO_1.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_WTDMSO_1.mzML SUBJECT_SAMPLE_FACTORS - WTDMSO_2 Sample source:Wild-type | Treatment:DMSO RAW_FILE_NAME=ll_250626_MW2150_C_WTDMSO_2.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_WTDMSO_2.mzML SUBJECT_SAMPLE_FACTORS - WTDMSO_3 Sample source:Wild-type | Treatment:DMSO RAW_FILE_NAME=ll_250626_MW2150_C_WTDMSO_3.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_WTDMSO_3.mzML SUBJECT_SAMPLE_FACTORS - WTGTPP_1 Sample source:Wild-type | Treatment:GTPP RAW_FILE_NAME=ll_250626_MW2150_C_WTGTPP_1.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_WTGTPP_1.mzML SUBJECT_SAMPLE_FACTORS - WTGTPP_2 Sample source:Wild-type | Treatment:GTPP RAW_FILE_NAME=ll_250626_MW2150_C_WTGTPP_2.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_WTGTPP_2.mzML SUBJECT_SAMPLE_FACTORS - WTGTPP_3 Sample source:Wild-type | Treatment:GTPP RAW_FILE_NAME=ll_250626_MW2150_C_WTGTPP_3.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_WTGTPP_3.mzML SUBJECT_SAMPLE_FACTORS - KODMSO_1 Sample source:TRAP1-knockout | Treatment:DMSO RAW_FILE_NAME=ll_250626_MW2150_C_KODMSO_1.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_KODMSO_1.mzML SUBJECT_SAMPLE_FACTORS - KODMSO_2 Sample source:TRAP1-knockout | Treatment:DMSO RAW_FILE_NAME=ll_250626_MW2150_C_KODMSO_2.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_KODMSO_2.mzML SUBJECT_SAMPLE_FACTORS - KODMSO_3 Sample source:TRAP1-knockout | Treatment:DMSO RAW_FILE_NAME=ll_250626_MW2150_C_KODMSO_3.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_KODMSO_3.mzML SUBJECT_SAMPLE_FACTORS - KOGTPP_1 Sample source:TRAP1-knockout | Treatment:GTPP RAW_FILE_NAME=ll_250626_MW2150_C_KOGTPP_1.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_KOGTPP_1.mzML SUBJECT_SAMPLE_FACTORS - KOGTPP_2 Sample source:TRAP1-knockout | Treatment:GTPP RAW_FILE_NAME=ll_250626_MW2150_C_KOGTPP_2.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_KOGTPP_2.mzML SUBJECT_SAMPLE_FACTORS - KOGTPP_3 Sample source:TRAP1-knockout | Treatment:GTPP RAW_FILE_NAME=ll_250626_MW2150_C_KOGTPP_3.raw; RAW_FILE_NAME(MZML_FILE_NAME)=ll_250626_MW2150_C_KOGTPP_3.mzML #COLLECTION CO:COLLECTION_SUMMARY KO cells were generated using CRISPR/Cas9 as described in Bhattacharya et al CO:COLLECTION_SUMMARY (https://doi.org/10.1038/s41467-020-19783-w) or Joshi et al CO:COLLECTION_SUMMARY (https://doi.org/10.1038/s41467-020-19783-w). Cells were cultured in complete CO:COLLECTION_SUMMARY DMEM at 37C for 24 hours prior to GTPP treatment, then an additional 18 h in the CO:COLLECTION_SUMMARY presence of DMSO or GTPP prior to metabolite extraction. 1 ml of methanol was CO:COLLECTION_SUMMARY added to one 10 cm dish of indicated cell type (10 million cells/sample) and CO:COLLECTION_SUMMARY cells were removed using a cell scraper. CO:SAMPLE_TYPE HEK cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Cells were treated with 1 µM mitochondrial Hsp90 inhibitor Gamitrinib-TPP TR:TREATMENT_SUMMARY (GTPP) for 18 h or DMSO vehicle control. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Washed cells with cold PBS twice to remove residual culture medium Remove liquid SP:SAMPLEPREP_SUMMARY from the dish as thoroughly as possible Put dish on dry ice. Added cold (-80C) SP:SAMPLEPREP_SUMMARY 80% methanol to dish (1 ml to each 10 cm dish) Scraped cells from dish and SP:SAMPLEPREP_SUMMARY transferred lysate into a cold centrifuge tube on dry ice Vortex 1 min, let it SP:SAMPLEPREP_SUMMARY sit on dry ice for 5 min, vortex 1 min again Spin at 14,000 rfc for 20 min at 4C SP:SAMPLEPREP_SUMMARY Transferred the supernatant to a clean tube Speedvac with no heat. Store in -80C SP:SAMPLEPREP_SUMMARY till sample submission #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% acetonitrile CH:SOLVENT_B 100% water; 0.1% ammonium hydroxide; 20 mM ammonium acetate CH:FLOW_GRADIENT 0-0.1 min: 0% B, 0.10-5.0 min: 98% B, and 98% B, 5 min for cleaning and CH:FLOW_GRADIENT equilibration of column CH:FLOW_RATE 0.15 mL/min CH:COLUMN_TEMPERATURE 30 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Weill Cornell Medicine Proteomics and Metabolomics Core AN:OPERATOR_NAME Guoan Zhang AN:SOFTWARE_VERSION Compound Discoverer #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS data were processed using Compound Discoverer (Thermo Scientific). The human MS:MS_COMMENTS metabolite database (HMDB) and an in-house metabolite library containing MS:MS_COMMENTS standard retention time information were searched for metabolite identification. MS:MS_COMMENTS Three levels of metabolite identification were reported: 1) identified MS:MS_COMMENTS compounds: definitive identification based on the mass (within 5 ppm) and MS:MS_COMMENTS retention time of authentic chemical standards; 2) putatively annotated MS:MS_COMMENTS compounds by searching HMDB (mass tolerance 5 ppm); 3) compounds with predicted MS:MS_COMMENTS chemical composition based on mass. Relative metabolite quantitation was MS:MS_COMMENTS performed based on peak area for each metabolite. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak intensity MS_METABOLITE_DATA_START Samples KODMSO_1 KODMSO_2 KODMSO_3 KOGTPP_1 KOGTPP_2 KOGTPP_3 WTDMSO_1 WTDMSO_2 WTDMSO_3 WTGTPP_1 WTGTPP_2 WTGTPP_3 Factors Sample source:TRAP1-knockout | Treatment:DMSO Sample source:TRAP1-knockout | Treatment:DMSO Sample source:TRAP1-knockout | Treatment:DMSO Sample source:TRAP1-knockout | Treatment:GTPP Sample source:TRAP1-knockout | Treatment:GTPP Sample source:TRAP1-knockout | Treatment:GTPP Sample source:Wild-type | Treatment:DMSO Sample source:Wild-type | Treatment:DMSO Sample source:Wild-type | Treatment:DMSO Sample source:Wild-type | Treatment:GTPP Sample source:Wild-type | Treatment:GTPP Sample source:Wild-type | Treatment:GTPP Thymidine 5'-triphosphate 162699.4531 202986.9063 225817.2656 138455.8125 196491.4531 193504.2813 236877.5156 197697.3281 247538.7344 76628.85938 153205.5938 85049.95313 Uridine 5'-diphosphate 2069981.5 3166649 2852683.75 1313746.875 2154210.75 2207148.5 2644161.5 2980741.75 3077553.75 2290314 2220797 1110010.875 Uridine 5'-monophosphate 63839.23438 71344.51563 54839.26172 24575.06641 25135.14258 43028.25781 84287.35156 68917.15625 54343.23047 117944.2891 49673.6875 36070.91016 1-Methyladenosine 22538.52344 17008.55273 15175.20801 24827.54297 29736.37305 29083.64453 22312.99414 26282.375 28162.31836 45002.62891 53377.16797 50298.33203 2-Hydroxyvaleric acid 256018.8281 276835.4375 265963.9688 265216.875 247113.0781 225329.5469 261705.875 271029.25 266264.6563 283063.8125 263586.6875 271893.5 3-Hydroxymethylglutaric acid 1729034.875 1790378.625 1714656.25 1792855.5 1745534.5 1598496.875 2345713.5 2366738.75 2425497 2396508.5 2217714.25 2484893.5 3-Methylhistidine 691264.1875 845824.3125 749221.875 600674.125 659109 532068.4375 866441.6875 806414.4375 616654.6875 922042.625 637102.875 793281.1875 3-Phosphoglyceric acid 5308252.5 6564991.5 12649736 16298804 17523434 10572243 11287494 11972780 10799064 7561138 8244631.5 10616282 4-Acetamidobutanoic acid 164087.5625 222713.1719 170668 156321.1406 179674.5469 139259.7031 203274.4531 204697.6719 164847.875 231096.7656 177025.2969 196483.8281 4-Guanidinobutanoic acid 1079805.25 968888.5 1125397.5 973347.4375 874428.625 724534.6875 926095.6875 960937 1299135.75 785995.5 598296.3125 843634.8125 4-Hydroxyproline 1299162.914 1261118.883 1190354.063 1428780.055 1368499.133 1139460.227 1513988.219 1620046.16 1571701.234 1609363.313 1409416.352 1629745.695 4-Pyridoxic acid 58276.93359 67596.125 58814.62891 46255.02734 56984.19531 41088.79297 56011.09375 59264.24219 45347.69531 63506.71875 44353.65234 57806.03125 4-Trimethylammoniobutanoic acid 11263046 11561892 11293563 5967618.5 6160124 4888728 10634657 10294023 10514701 5354369.5 5017367 5649697 5-Thymidylic acid 86603.53906 93821.60156 118658.3203 85077.15625 76948.10156 73289.52344 90925.5 100598.4531 136949.2031 101744.6484 102609.2734 114405.7188 6-Phosphogluconic acid 275074.5938 155735.3281 145902.1719 108783.4766 360143.375 282012.1563 424118.5938 471965.8438 295641.625 92816.03906 140293.9063 104587.6875 ADP 1876199.75 2531864 2571796.75 1440662.75 2032586.5 1860074.75 2788552.75 3508294.75 2823224.75 3177018.25 2788079.25 1810382.5 ADP-glucose 70251.9375 54941.14063 54995.10547 115818.1328 81563.07031 48105.79688 83422.11719 93748.17188 99017.5 97113.875 80303.72656 73401.70313 Acetylcholine 79149.09375 59951.20313 49141.64453 50373.16016 52388.26563 50696.35156 74356.05469 68660.41406 63319.50391 68170.67188 58176.65234 66772.78906 Acetylcysteine 125107.2109 118923.75 191495.4844 313994.5938 376200.9688 145256.5469 252632.2031 141613.2344 291057.4375 317320.125 285492.6875 375615.8125 Adenine 861862.5313 1164669.82 1014100.641 2246904.625 3146331.203 1750302.727 1629671.703 939875.7344 769855.5781 1186626.094 1634365.75 930222.8906 Adenosine 23291.94727 23937.94141 49854.92578 40080 37798.83594 45468.22656 36839.21094 44956.93359 26724.28711 80079.85156 44301.125 29770.54102 Adenosine monophosphate 355666.6563 402547.5 318552.6875 154885.4063 207076.3125 202878.9219 364104 511625.5313 331088.4375 967940.875 403524.25 352294.0938 Adenosine triphosphate 5140985 7857923 10311069 6306136.5 10661260 8912434 9662033 10180591 11269464 3195041 7179404.5 2918249.25 Allantoin 1008785.313 1253709.5 1059577.5 951283.25 1052691 805362.8125 1372435.375 1340283.25 1174005 1422078.375 1043589 1278093.25 Aminoadipic acid 315540.2188 297006.1875 292407.6563 418070.9063 488240.5 384238.625 701591.1875 711944.8125 722147.3125 927711.8125 987650 996158.9375 Anserine 10594.34375 11268.84375 8796.001953 7396.071777 9280.138672 8026.528809 7817.384766 10006.19922 5494.310059 11909.81836 8289.614258 9701.650391 Argininosuccinic acid 147012.9219 124607.8984 114661.5156 127871.4219 112452.625 82453.49219 139367.7031 150025.0469 146291.7656 89805.90625 67634.39063 80453.04688 Asymmetric dimethylarginine 581099.9375 729482.3125 703083.5625 531350.9375 613029.125 488099.8125 905644.0625 1100688.375 701432.6875 839638.625 584385.75 806314.4375 Betaine 29029872 30676678 27991070 12377783 12693537 10498632 23140480 22055234 21796594 14069984 10953541 12629747 Butyrylcarnitine 9146213 9079056 8890537 6968923 6868638 5621694.5 13198369 13161459 12485386 10826457 8631758 9076349 CDP 301456.0625 384644.5 336957.5938 162987.5313 260344.2188 281369.7188 322815.0625 370849.25 362270.3125 360251.1563 327559.6875 182481.8594 Caprylic acid 1827888.375 1736053.75 1754232.875 1728568.875 1729858 1565129 1928144.875 1904523.625 1908217 1904313.25 1593561.5 1705393.375 Carnosine 829923.75 954477.5 795121.5 717977.5 853893.375 544507.0625 883495 904205.1875 757729.25 1017049.375 609603.25 827731.25 Citicoline 28579.50391 38200.25781 44172.23438 31088.01563 22693.36914 17452.31055 36777.95313 42630.51172 45593.84766 39230.92188 26688.57422 22506.76367 Citric acid 40971940 43492412 41560500 42228684 45477880 37660468 50058484 50965896 49537516 31642386 34243912 38877124 Citrulline 3148190.25 3254328.75 2757766.5 3129195.25 3583551.25 2754946.5 4405354.5 3835696.25 3925246.75 4485944.5 3417114.75 4448388.5 Coenzyme A 102611.5781 78912.40625 69402.48438 98909.32031 107339.8672 71040.66406 96109.42188 60518.24609 140542.9688 98506.04688 91835.38281 115043.9609 Creatine 394028704 404175616 397796512 390528768 393632640 353946304 412300896 414401568 417179232 420033696 388043136 399512864 Creatinine 5523583 6287621.5 5911223 5772149.5 5828508 4404648 7259725.5 6514776 5742886 8859911 6804076.5 6321053.5 Cytidine 29942.91211 20904.44922 19841.35156 11186.63281 19406.45703 19041.09375 70429.70313 55505.16406 31673.5918 21778.26758 16392.57617 28581.07617 Cytidine monophosphate 56153.76953 51710.90234 52805.92578 57412.46094 56828.14453 45281.66406 67057.58594 60186.25781 61835.875 62693.14844 47386.86719 53434.86719 Cytidine triphosphate 431588.9688 683475.375 969056.6875 549634.125 917320.4375 734073.4375 934748 926444.375 1024364.5 272235.875 556940.75 230370.9063 Cytosine 81899.07031 73897.0625 71336.5625 123634.1094 116313.5547 87795.00781 103230.7969 103899.6875 109124.3047 63926.79688 58344.5625 82156.78906 D-2-Hydroxyglutaric acid 811553.2754 804108.3008 791575.3945 1059550.082 1002559.098 791739.5078 1523683.371 1553620.848 1436950.93 1689915.57 1690767.387 1880445.904 D-Fructose 1798535.75 2316362 1932983.75 1624000.125 1789154.25 1546550.5 1599555.75 1553616.125 1201616.25 1826298.375 1273196.5 1501220.5 D-Glucose 25052026 33248028 28038540 21560952 24378524 20957138 24975934 26790736 20557498 29881620 17674592 25307506 D-Glucuronic acid 103018.5156 90198.82813 93465.54688 65048.27344 71974.69531 81102.01563 84041.70313 103533.3203 87983.71094 96169.59375 82746.60938 99393.46094 D-Glyceraldehyde 3-phosphate 2168214.25 1492926.25 1874452.25 2307638.75 2182203 1964180.875 2057137.5 1769928.375 1402892.75 490058.9063 539492.9375 1310422.5 D-Ribose 5-phosphate 826372.9375 702355.125 1075015.25 1156414.75 1180471.5 477612.5313 764652.6875 1084015.5 1237549.75 1199546.875 610300.3125 1844620.875 D-Sedoheptulose 7-phosphate 305162.6875 251328.0938 258305.9688 244559.9844 269401.4688 232640.0938 359512.7813 342718.6875 363992.6875 379112.9375 396072.3125 423588 Deoxyadenosine triphosphate 42321.42578 50035.04688 58437.80078 31816.66211 67604.10156 48243.91016 59300.84375 54656.30859 44467.51172 13939.1377 50350.35156 28673.2832 Deoxycytidine 48483.42188 50422.78906 41103.32422 77530.53906 90813 61111.62891 75092.54688 75633.42969 71021.67969 40820.9375 40309.19141 53114.43359 Deoxyribose 5-phosphate 45225.27734 43967.34375 43884.63281 46305.93359 46688.44531 28731.84375 67846.15625 63087.56641 49635.57422 42911.54297 34690.40234 50865.05078 Deoxyuridine 9208.667969 4308.353027 9280.413086 18200.10352 18802.62305 9434.987305 11567.20801 10031.83301 11941.41699 10693.77148 11234.49707 10072.87012 FAD 14185.35352 10851.94043 11963.12012 13626.30762 11634.50098 10580.22852 14393.4834 13670.4209 15632.47363 12326.87012 13503.6709 10442.33691 Fructose 1,6-bisphosphate 706343.8125 1274246.375 746606.625 709118.875 434447.9063 344445.8438 314957.1875 620230.75 741259.1875 602287.6875 560131 239660.8594 Fructose 6-phosphate 1813137.375 1352958.25 1145120 1300022.5 1417210.875 1254481.375 481407.8438 582137.75 500797.6875 583040.25 529518.375 533152.6875 GDP-glucose 65644.36719 82751.64844 29922.2207 18195.45508 0 24822.14453 59043.89844 75634.19531 77283.03125 76736.71094 68443.10938 47796.9375 Galactonic acid 2346865 2322603.25 2219947.5 2183912.75 2198726 1688809.5 2677982 2818156.5 2533049.25 2286539.25 2113762.25 2462201.25 Gluconic acid 3960743.75 3989608.75 3751115.5 3604622.5 3378816.25 2791813.5 4450589 4326423.5 4196625.5 3678199.75 3376943.5 3842071.5 Glucose 6-phosphate 3292661.5 1554869.25 1574970.5 1097080.875 1476170.625 1888189.5 1723891 1425680 1117911.875 864488.375 825347.3125 753917.25 Glutathione 81081672 78337784 65405068 78540216 76220112 67597360 73157192 54689032 101744256 79753800 72960272 90050536 Glycerol 3-phosphate 853050.5 1247293 1464932.375 1429972.75 1389508.625 809103 2007538.875 1966956.375 1677431.875 3968920.5 3301517.5 3506055.75 Glycerophosphocholine 3403393.75 3649330.75 3831957.5 2765664.75 2872783.5 2816589.75 2426164.75 2429519.25 2038208.5 2905286 2159904.25 2404961.25 Glycine 5874331 6369042 6430624 6794694 6657064.5 5601243.5 5684563 4467121 6819805 5066254 4787968.5 5334063.5 Guanosine 9234.890625 5289.996582 19857.41992 12083.62012 17949.17578 15128.61816 26375.8457 28689.83789 16546.57031 10284.97754 17615.80664 22727.32813 Guanosine diphosphate 146739.0156 195512.4219 200002.0781 124672.2813 160614.4375 156246.4063 209704.9531 232707.5156 213533.5469 203166.0625 234621.8906 125016 Guanosine monophosphate 25347.49805 32261.52539 29179.60742 14844.21777 18491.37695 20888.78906 27953.94922 40054.58594 26648.79297 68005.99219 45179.39453 26013.36914 Guanosine triphosphate 261102.1094 385762.5 663446.3125 334357.3125 651961.6875 538703.125 538886.375 545149.25 653210.6875 141174.75 437210.2188 134684.875 Hexanoylcarnitine 42805.48438 44431.625 44844.98438 38774.98438 38946.94141 31209.75195 56586.20313 56654.21484 55087.62891 65398.28125 57642.66797 55985.60547 Hippuric acid 284417.125 415521.375 323792.5 272721.5 300879.0313 228402.9063 400130.7188 410483.9375 276332.5313 483095.0625 292469.875 371897.1563 Hypotaurine 2515161.5 2414231 2255718.75 2668122.75 2651400.5 2497587.75 2569184 2484120.5 3010724.25 2625815 2496188.25 3041277 Imidazoleacetic acid 172493.5156 185280.0625 190950.4531 151457.7031 175019.5156 113378.2188 216367.9063 208002.8906 193771.7031 197878.3906 158262 165983.3438 Inosine 94917.82031 93865.95313 111914.1328 117652.1094 180850.2969 132600.7813 175495.4688 151229.3281 124008.9531 128974.8906 129412.9141 155981.7813 Inosinic acid 26853.96484 32616.16406 14694.41602 16342.0332 11657.59277 10688.1543 9178.142578 10197.30859 12125.87012 20983.12109 8051.680176 9821.330078 Isovalerylcarnitine 5854947.5 5907270 5659825.5 3199216.5 2892035.25 2445336.25 5315922 5269101 4834962.5 2337598.5 1733346 1930338.75 Kynurenic acid 23493.54492 26607.05078 25189.08984 18990.125 21174.625 16399.0332 25237.54688 25159.98438 28738.79492 31901.22461 18511.89648 23850.88281 L-Acetylcarnitine 28483920 25256792 26181572 24535324 25726378 19629068 42590840 41802044 41367168 31649322 32437694 36423972 L-Alanine 7898571 7888093.5 7532252.5 7758348.5 7948471.5 6482844.5 8518676 8556540 8515110 6798473 6363757 7453038 L-Arginine 26689782 30936340 26781456 26239426 27379780 24947054 31982768 33816284 26969790 34324288 26827288 32514280 L-Asparagine 8488518 8553101 8762619 9011478 8363585 8036973 6564167.5 6247320.5 8183420 4564844 4135511 4682826.5 L-Aspartic acid 8400179 7666955.5 7549011.5 5217093 5381066 4459456 6546827.5 6605473 7272356.5 3252182 2353873.5 3000304.25 L-Carnitine 76471584 81813456 75483208 40368996 36786884 33649512 66284408 63003116 64959896 32530062 27215432 29019690 L-Cystathionine 10109213 8711164 8895783 10688774 10203429 9359346 9885961 12172451 12603928 11273270 10866454 12714524 L-Dihydroorotic acid 355450.4375 298829.3438 166956.4531 161997.5781 133689.6406 85341.72656 181005.5469 140486.3125 160533.3281 162294.4688 155534.125 92155.59375 L-Glutamic acid 211422928 205728592 203918256 297542272 293453664 254206976 289550848 281762304 278784960 383310976 368250464 408962528 L-Glutamine 852114624 860404352 808284032 921302080 969535232 853107712 885030144 923837568 954832512 966000256 891877888 990529344 L-Glyceric acid 533173.75 630933.6875 613149.75 501543.5625 545755.125 421446.75 649653.625 608951.375 609609.4375 601686.875 483437.625 536682.75 L-Histidine 67373112 78969000 68140072 73991024 74953296 61756672 78788104 83319144 72729544 84774992 67893048 87426544 L-Homoserine 24595690 24175250 21634924 25352248 26622848 21197256 27977776 30088106 26778066 29564080 25347990 30534668 L-Isoleucine 64773420 77504416 63914636 66672312 71612728 55518216 82258424 85308008 72938400 89958384 69326360 85207896 L-Kynurenine 57197.34766 80326.29688 67607.32813 74498.10156 71962.28906 64110.17578 83644.20313 78277.125 84803.45313 86332.48438 71307.0625 93906.67969 L-Lactic acid 84670408 102743400 83534480 70735200 86349896 64174508 111402592 118567912 91884112 111484080 81698152 100252616 L-Leucine 70214816 79581656 75016008 72561536 79104256 62794416 85876640 86501528 75616608 96123624 77130128 90928488 L-Lysine 11785331 14432025 12464156 11464609 12382631 10696935 15840552 15684858 13332349 16489962 12365288 15739280 L-Methionine 14950343 17933844 15232020 13621310 14339137 11938327 18485772 19716834 16863468 19403334 16806304 18361460 L-Palmitoylcarnitine 7105.142578 10647.25488 5275.990234 5676.491699 7722.657715 2594.020752 5686.925293 2551.153564 5654.444336 7953.025391 6625.424316 7995.168945 L-Phenylalanine 42485528 50843296 44723780 46313936 47591972 38798844 54829460 56278068 47902944 65158808 46234824 56940324 L-Pipecolic acid 187544.0781 201219.5313 183994.3906 204159.4531 226997.8438 179662.4844 189096.0625 194238.75 198869.9688 202394.3906 174472.8594 186178.4844 L-Proline 71342288 72862328 67455656 64361884 65239656 53643328 86355656 87759328 82392616 76884624 66399204 77700784 L-Serine 2802653.75 3203569.5 3257978.5 3773559.5 4261626 3100508.5 3144812.25 3282377.75 3851241.25 3402506.5 3095490.25 3344888.25 L-Threonine 54355376 56371636 53121092 61125440 58354940 51252580 64647688 64007136 62626208 69548560 59307784 69319096 L-Tryptophan 3695402.5 4605979 3748463.5 3616230.5 3976258.25 3192082.75 4624648 4573761 3965680.25 4875825.5 3758203 4493688.5 L-Tyrosine 12368996 14522354 12693202 12162277 13261303 10946922 14716337 17812542 12769442 16285058 12394279 15785261 L-Valine 19879096 23962576 21263154 20976214 21987726 17950220 25819248 24783900 21451336 27317570 21179340 25725408 Malic acid 51455344 50934960 51120424 50110340 46569628 33714112 58382536 55392116 52375012 31335746 28478560 33205678 N-Acetyl-D-glucosamine 9349.431641 9367.15918 10937.10352 7865.660645 8970.335938 6452.149414 10662.88184 14125.63086 8668.834961 11423.57324 8270.613281 8444.995117 N-Acetyl-L-alanine 1294986.625 1222097.125 1268018.25 1325409.875 1305088.25 1041463.313 1681037.125 1695463.125 1608900.5 1467645.875 1359331 1474119.375 N-Acetyl-L-aspartic acid 134396016 133669016 132560576 132136704 129902880 129070528 110311552 106722680 114078504 96432696 84260568 97212440 N-Acetyl-L-methionine 1092133 1001763.25 1043221.313 1152667.875 1138843.25 895993.25 1400066.625 1387916.75 1435610.25 1361327.375 1262466.875 1358535.375 N-Acetyl-glucosamine 1-phosphate 264717.875 208918.9063 223929.6094 207726.9219 134817.2344 455448.8125 573711.875 1041925.438 276837.625 210574.0625 227884.2031 196177.7031 N-Acetylasparagine 74884.52344 82535.75 73012.75781 74680.45313 85214.41406 70233.80469 88009.89063 89782.47656 77417.51563 85430.34375 79444.91406 81658.10156 N-Acetylaspartylglutamic acid 1816902.25 1839614.5 1831570.5 2010058 1840815.625 1488933.625 1152508.625 1161296 1258722.625 983645.875 998301.5625 1106660.125 N-Acetylglutamic acid 211704.7656 188080.9688 218579.7031 322549.625 247812.3281 200266.1719 257132.2031 182657.3281 222582.1094 237067.5625 248198.5 303204.5 N-Acetylglutamine 143382.3438 165755.6719 139394.2031 176078.2188 173381.1406 140534.6563 214480.2813 210113.7031 216542.4219 210874.5469 202514.1875 198669.2969 N-Acetylornithine 108669.9766 131321.25 103512.3125 116674.875 130116.5859 101190.3906 141830.2656 150777.8906 124615.1328 158052.0156 125176.0234 154915.75 N6,N6,N6-Trimethyl-L-lysine 328470.1875 372817.75 293054.0625 327454.5 318040.6563 267171.0938 456489.0313 434513.9063 353125.2188 426702.375 330644.9375 405961.1875 N6-Acetyl-L-lysine 38760.48438 61364.67578 59913.125 50025.82031 51886.94922 66675.07031 75882.02344 54933.25 60186.79297 57301.40234 49090.49219 51151.87109 NAD 2848446.5 2786210 2886039.25 2394865.5 2231853 1701333 4085330.75 3696460.5 3831565.75 3230589.5 3306999 3213289 NADH 283136.375 328641.375 64515.53516 404560.875 595566.5625 427307.6563 68112.54688 331311.625 262507.5313 200690.1094 50560.58203 331171.7813 NADP 97789.96875 89366.92188 101005.1016 116799.9688 104674.9219 93707.57031 120972.1016 124920.2813 122987.8828 102064.4844 112945.8438 113312.8516 Niacinamide 1779065.75 2601088.75 2334048.75 1952178.25 1829159.875 1645781.125 2340209.25 2489561.75 1979170.125 3361101.5 1767309.125 2187898 O-Phosphoethanolamine 88669.10156 84970.88281 78557.96875 65562.36719 82668.22656 72034.99219 77146.40625 71216.17188 72639.4375 70671.88281 73618.09375 72105.92969 Ornithine 1196757.375 1333581.125 1190122.875 1086605.75 1118940.125 1072488.5 1703035.25 1671763.25 1428396.5 1847881.25 1311089.5 1694528.875 Orotic acid 835175.3125 523896.25 502766.2188 803718.375 1320885.25 884470.375 443011.6875 476526.9063 577142.3125 284956.6875 366850.1563 378724.9063 Oxidized glutathione 2725572.75 3382571 6116967 2777876 2688962.25 2377043.75 7053765 12060205 2885905.5 3559953.5 3367220.75 3148793.5 Oxoglutaric acid 6824019 5998986.5 4858341 4240888 4751755.5 4513470 7797128.5 8857067 8803987 8329622 6443534 8440843 Palmitic acid 7687478 8037819.5 6546910.5 3085446.25 2872960.75 3780419.5 6331826.5 6963903 6152421.5 6173404.5 4177476.25 5347081 Pantothenic acid 12738164 13524165 12829679 13138698 12911889 9650262 12926583 12172788 11853487 11600512 9945422 11592672 Phosphocreatine 59577760 59497368 53462108 55356252 56908908 47354660 74700208 78368648 78199176 59614524 50236292 65768228 Phosphoenolpyruvic acid 3146496.75 2807889.75 5064336.5 7698364.5 7184607 4257151 4614658 4030973.5 3635435.25 2855630.5 3438542.25 4796466.5 Phosphorylcholine 308223712 286496064 277277344 134279552 112758000 95381424 307255200 295897312 334793408 105407344 78701408 99901808 Phosphoserine 445350.1563 469458.5 342306.4375 362701.25 335530.4063 323254.3438 448424.75 362521.8438 421622.8125 254962.6719 198568.0469 199679.9375 Propionylcarnitine 56469732 53424560 51724604 30478034 28604926 23143820 56274736 57605436 53164848 22891826 16647986 20214554 Pyridoxine 2446822.5 3104782.75 2399696.25 1894001.5 2035232.625 1867146.875 3127401.5 3193342.25 2609087.75 3505543.75 2485765.75 2881132 Pyroglutamic acid 81972928 104476480 88553272 83005352 83998856 69600464 101863424 106727632 86224024 111040432 81128320 103729504 Pyruvic acid 829127.75 917325.125 410276.75 313481.875 271960.875 277411.5 612070 546581 594048.125 377177.375 321701.125 231626.625 S-Adenosylhomocysteine 256891.9219 201277.3125 130129.5391 138708.6406 165846.9063 147645.7188 107823.4219 179203.4688 193262.6094 270500.5313 329998.2188 297514.2813 S-Adenosylmethionine 1537860.75 1572669.75 1734771.625 2647380 2932273.5 1881622.375 2368846.25 2193793.75 2205262.5 1838848.375 1747914.625 2283778.25 Sedoheptulose 1,7-bisphosphate 49600.19141 57853.72266 47038.46484 52912.29297 44054.96875 35418.37109 55393.03906 66630.34375 68186.1875 47158.47656 53093.89844 38098.56641 Succinic acid 2711576.719 3385094.75 3669077.625 3364917.906 2791608.281 2457201.563 4571680 4151526.219 3417258.406 4848115.688 4158578.156 4533418.688 Taurine 80888304 70009744 76658640 81433984 74952392 65714832 81422472 90971512 95957808 74465176 64819964 87267120 Thiamine 2511857.75 3263478 2915081.5 4346126 4076900.75 3140950 3652119.75 3713100.5 3631604.5 4987836 4093979.5 4831884 Thymidine 7556.208008 8830.800781 10603.84375 15436.0957 15186.46387 15529.62012 15829.5293 11115.53418 13537.59473 12479.52637 15145.31934 12769.22656 Thymine 212844.4063 241194.5 207805.1719 214642.4688 220174.2813 173242.2188 264320.5625 266998.2188 241993.2656 245276.0938 229640.6719 229060.9531 Uracil 798983.1875 901360.1875 772949.0625 730999.375 793648.9375 671833.3125 956417.0625 1005837.125 843420.375 982747.1875 796120.875 871491.125 Ureidopropionic acid 265773.6563 298731.8125 250811.6719 226943.7031 198697.2188 213529.8125 269193.0313 415162.6875 370840.7813 319824.125 223799.5469 383354.4688 Ureidosuccinic acid 5031805.5 4955324 4906947 4670453.5 4085816.75 3224455.5 6295906 6004291 5868972 5495210.5 4968090 5587133.5 Uric acid 1251955 1686875.875 1293210.875 1124386.5 1147582 1107722.5 1784391.125 1723524.5 1970074.125 1865640.125 1140464 1464772.375 Uridine 56851.82813 57778.68359 61190.76172 79688.82031 72866.58594 61679.20313 67611.72656 66593.05469 58634.6875 67122.09375 61520.29297 64202.67188 Uridine diphosphate glucose 4077270.5 4869829 5432757 4175406.75 4971790.5 4174427.75 6714340 6966855 7056501.5 4228470.5 4593273.5 4442599.5 Uridine diphosphate glucuronic acid 234237.4063 256567.4531 261869.0313 277694.4688 319553.4688 213053.9844 218361.0781 242185.2188 245219.9688 173236.5313 184991.0625 202508.75 Uridine diphosphate-N-acetylglucosamine 9499300 9608020 10085301 11586868 11520415 9782102 11913714 11277952 13570183 10430612 9729120 11010077 Uridine triphosphate 1837686.375 2432391.75 3528866.5 1753303.625 3056164 2462678.75 2977634.5 3292561.25 3405200.75 757050.8125 1742935.25 677345.8125 Urocanic acid 810429 912725.0625 675580.875 666288.4375 925841.8125 684153.5 1046905.625 1141039.625 1315195.125 1139186.625 694659.4375 984322.8125 Xanthine 919319.5625 1260760.625 979318.625 1089328.875 992359.3125 767639.875 1133753.125 1124204.75 1058353 1569414.125 874940.5 1379892.625 Xanthosine 13871.87402 28178.28711 28058.27539 39685.19531 39246.25 30260.20508 33872.58594 30455.36719 23965.03125 48312.63672 33496.39844 42885.28906 cis-Aconitic acid 1509847.75 1320429.25 1496797.125 1420678.375 1824438 1137521.25 1800864.75 1788720.625 1759914.25 1278043.625 1124455 1527454.5 dCDP 19248.57422 11107.86328 21787.29688 6517.975098 0 6574.725098 0 9884.493164 19175.60352 18910.53125 18575.89453 8439.578125 dCTP 30496.96289 32429.85742 40590.80078 30308.64258 29004.00195 27805.77734 29432.44531 32970.27344 38367.05469 14346.39453 28368.875 8048.525391 dUMP 0 0 42280.83594 0 0 0 62058.36719 49305.19141 0 0 0 0 myo-Inositol 22111450 20643958 20968878 22535538 20724006 19181976 39423232 39219540 38366944 31405272 30903982 36031004 Fumaric acid 12472769.94 10946960.67 11044906.02 9777285.778 8895694.836 7390689.236 13379824.47 12983902.03 12516044.26 8105037.837 6037901.455 7600380.471 Cysteinylglycine 376368.5465 309360.2231 265022.2366 461343.9145 485035.8015 388864.5545 359899.0108 208802.1385 479172.1183 577580.7708 547991.3482 726593.1054 Methoxypyrazine 612286.5659 536331.6017 570827.1799 639422.4355 684051.8744 569741.7578 631282.7562 707605.4931 563199.3758 735062.0944 726994.389 755748.7981 L-Xylonate 696218.0369 536320.2257 498723.9408 678852.3314 769091.0502 448016.9859 628862.5857 1101615.232 806343.1302 601140.2348 679065.0191 804383.7094 Diacetyl 882383.0912 802727.9895 882098.3767 831579.8928 1015705.143 916168.2846 647401.9342 989965.3286 618810.6052 1102754.213 547520.1376 882316.7262 Oleic acid 494141.2116 600115.2168 321577.3129 120829.7699 103362.4425 146840.3156 305832.9832 409293.6002 390381.9266 281489.9762 198542.763 311820.9399 Fenamiphos 452344.3459 403390.7935 466982.7835 554153.6567 511631.2846 406723.9942 762702.3063 722629.4077 760222.1837 702740.7367 651224.2308 773049.5009 Casimiroin 387358.8305 380389.6777 326426.7091 279795.1592 309661.3547 225292.5633 619809.2528 682817.2197 768772.947 594282.9314 492765.8373 486302.8843 PC(14:0/22:4(7Z,10Z,13Z,16Z)) 788707.2778 622089.4571 597055.3515 273823.964 370491.9276 275317.4651 620221.3849 468808.8715 557902.3141 433362.4654 373567.9929 295545.8009 2-Aminomuconic acid 648718.2184 640778.9791 580186.732 586539.6082 561718.0384 456958.9094 460684.2524 435107.4285 489458.843 389718.6077 323997.9716 376507.8874 Methylphosphate 332095.9373 317987.378 433311.2985 441738.2247 469053.0844 366939.5595 662172.7233 567943.0211 561464.0341 327126.1647 421095.5912 448133.926 Lithocholyltaurine 523481.1803 508096.2777 524657.5518 502427.4182 607669.2577 552137.1501 621029.9169 515399.5275 538192.5024 605421.0281 603818.462 559157.5463 Folic acid 478967.4034 637046.0095 394152.7323 324148.7024 308502.4464 351004.5264 520868.465 510940.6668 378412.453 705499.475 427007.7138 494948.6174 Berberrubine 267765.6326 236229.6419 144198.1703 267637.6125 344828.3777 341225.1896 150321.6101 231171.5853 262914.2887 502431.993 665345.7479 491567.0298 5-Aminolevulinic acid 251053.8147 549424.7583 185689.8682 145962.209 113272.305 36155.33325 694872.1986 404488.6078 208665.3807 533880.867 305611.8413 307213.4192 Dihydrouracil 657775.6136 523283.573 590109.0753 680464.7256 654835.7462 577478.4929 524238.695 571540.5934 634214.5963 366623.9574 346450.8897 426960.6878 Thiosulfate 65529.19481 84893.47037 69433.92558 72776.16011 101998.6635 87778.42237 137173.3918 123159.2115 69080.31293 116929.0274 101396.2123 671236.0113 N-methyl-L-glutamic Acid 318490.7537 171220.0619 428232.9378 413513.4376 503880.7732 365011.1843 669607.9101 468117.9654 569549.1635 329668.6546 522086.3178 427159.7204 Trans-urocanate 574560.7055 483296.3586 522286.3995 373012.8072 657753.8174 508597.0586 720441.1936 541532.87 1072703.363 834161.2429 442291.9799 710123.1126 Dihydroxyacetone phosphate 692454.7714 702239.0998 710737.2165 742608.7621 682063.7512 563984.6507 928550.2898 883314.4865 914045.9434 994694.9892 1072340.339 1060005.01 1H-Imidazole-1-acetic acid 816376.6162 809208.2615 745245.5997 966455.6177 917476.3541 862202.716 834054.8746 905273.0069 950152.9874 923810.382 918438.5338 1056396.177 (S)-3-Sulfonatolactate 696429.0706 657764.055 670753.9661 762015.7152 714056.5572 698133.3916 969078.164 854439.7085 831209.3985 692902.6147 621531.2981 875225.4694 Guanidinosuccinic acid 993368.8707 1141237.865 1063597.724 931964.652 1016795.07 901050.8272 993670.7636 1050648.75 1003269.435 1107362.357 909239.4779 1052164.478 Methyl acrylate 1066732.175 459548.426 489882.36 581033.7014 638524.4765 732237.8098 1107400.463 1127497.699 1034232.154 841069.652 676609.4811 1140776.097 Muramic acid 221926.2191 352078.1553 236234.0452 346728.5798 484064.3531 423813.8174 381819.6644 126567.8578 140533.9956 1121518.246 872084.4716 352568.4086 7,8-Dehydro-beta-micropteroxanthin 921643.5208 1117143.603 987185.5544 328413.4225 322322.2031 490907.8007 731645.4074 895556.6667 722813.3596 713967.7991 453332.0646 630969.2839 Ribothymidine 617931.9079 1110715.463 806688.0129 646063.0582 626201.8382 371145.7966 996203.4291 887684.359 643544.8635 1115972.861 515069.0401 841685.8547 Alanyl-Histidine 646085.6021 758512.4491 656881.4254 633524.7062 686390.8237 461721.3203 709204.4959 734716.5035 592202.3527 809460.0621 510974.7367 674192.744 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 263104.4319 587028.4632 318184.2767 221091.8646 199501.3358 97816.88463 806189.2341 459321.8777 251274.0774 851167.546 584711.4365 668135.3735 Capric acid 700141.4957 673125.7688 663805.7022 672258.7806 631430.4724 586584.2288 701337.9404 656394.352 850312.6837 677014.172 581519.4647 685646.544 N-Acetylthreonine 675838.7143 664799.853 614218.7763 639587.6764 647693.8043 515380.4611 876292.4811 814719.7829 851462.0997 739193.5713 673458.857 713239.168 1,3-Dihydro-(2H)-indol-2-one 517992.5616 667478.2798 517542.3825 380780.432 417707.001 412493.9815 691228.8521 648700.6835 518651.6422 849017.7917 514070.2931 620461.1054 1-(sn-Glycero-3-phospho)-1D-myo-inositol 362257.8214 309686.9537 305211.5439 345647.3592 340976.628 317357.6377 710415.3956 754603.9868 685359.7453 785716.7162 787544.0621 838402.1656 Maleic acid 819678.323 736416.1451 739114.6594 477401.7999 440758.2181 506805.0893 706417.5875 709899.2333 745580.7038 317661.7782 254611.6186 310569.9171 Aspartyl-Aspartate 1099003.904 903584.5503 932400.4589 892804.4506 876528.8255 998344.5836 1112865.706 1393575.594 1390188.93 1156498.631 1098229.033 1386046.487 L-3-Aminodihydro-2(3H)-furanone 580548.8446 605960.8698 628093.9196 888585.4692 746351.5993 520978.7774 813501.3879 609385.0445 651669.3417 269153.3794 493380.5861 615269.1564 PC(18:1(9Z)/18:1(9Z)) 955541.1809 817224.0008 738932.3647 369026.3227 499789.2801 335589.735 776575.4189 663316.9696 732189.9387 557765.1842 527037.4108 359586.6387 1-Isothiocyanato-7-(methylsulfinyl)heptane 141725.1162 325199.7656 160399.2075 272403.0315 361650.2667 202022.4565 464822.3283 232390.559 115659.1469 947464.5794 774387.9878 330794.9882 Distichonic acid A 444863.0749 456000.2862 475382.5553 986860.6298 947820.4831 807678.831 884349.4235 614424.8943 653842.3709 942983.7047 1051423.398 943953.2731 beta-Alanine 940770.201 821867.0754 910355.9223 443627.4031 427798.8842 575340.9093 913513.8537 918852.9214 860413.0392 392922.4873 265874.5396 335014.5638 Pseudouridine 935719.719 892748.0598 860598.8193 628186.7282 548817.9484 433638.4655 918842.5729 862144.7244 866854.0772 625795.2812 510024.1974 620795.7756 Tetradecanedioic acid 734478.1574 935356.5837 775367.7195 676407.8802 687428.8588 588600.0592 755367.0986 707358.5241 660554.7828 854350.4251 571708.0525 727612.8506 Ribitol 442760.7251 475164.489 423280.7723 476752.0844 475408.1016 364811.9581 734321.5466 819196.4817 735669.4326 929200.0625 789220.9116 913642.1003 3-O-Feruloylquinic acid 271750.6418 250149.3439 234529.9648 244644.0108 248773.6813 166224.5971 925349.1763 823967.1284 890099.4901 648163.4597 545121.2069 671430.2651 Pyrroline hydroxycarboxylic acid 1354998984 1259890346 1198830372 1333070575 1375409175 1189530652 1339224695 1342810145 1466935246 1392093478 1364526953 1545387336 Flazine methyl ether 422957.177 359602.8579 329985.0221 342755.5082 415209.6482 300231.3392 367938.2494 201889.4186 298793.3344 403776.2817 417565.868 421650.2608 2-Aminobenzoic acid 298373.3447 284433.6837 298567.0796 404826.2628 411020.3411 334784.6921 285141.5723 244838.5941 319843.3879 287769.2334 290788.1119 320717.663 Beta-Guanidinopropionic acid 35083.53575 380001.1185 40285.06528 32263.2023 37278.05529 27945.32692 38223.01926 49630.84622 72201.1088 68967.47807 29845.22477 33146.10225 N,N'-Diacetylhydrazine 270715.3202 379601.2602 252883.4369 248787.7854 361278.3428 174656.458 328854.4678 125649.956 218881.6669 151540.2764 270714.8225 169124.5968 Afzelechin 7-apioside 166724.4779 227239.8011 247390.5046 78570.70426 45261.41483 35833.86685 423036.375 203016.7518 127989.0013 116584.4182 140392.2339 92500.29357 1-Isothiocyanato-7-(methylthio)heptane 125518.6443 74510.05036 102075.953 78289.233 53742.07671 216344.6167 244103.3705 425296.577 118949.7569 72305.17688 80927.4119 87999.92474 Cinnamic acid 317781.7607 389936.7212 316959.4755 334666.1472 361414.2381 288280.2474 419028.8959 424095.5261 362400.9358 454734.0613 353633.1704 449140.2947 Shoyuflavone B 348999.9734 451158.2638 299784.6181 326962.5086 372770.5727 255460.8061 284127.9174 282432.9751 256386.4615 253332.2119 222039.1376 259912.5728 Glutamylhistidine 241165.7094 208781.4898 200115.7549 220308.9136 200032.2257 194354.5484 322254.3023 363630.2812 398054.9902 421247.308 313305.4719 449553.522 Indoleacetaldehyde 302415.0423 411377.7103 329595.8833 286405.6162 337199.4985 237297.8693 416632.6751 432502.4118 335214.066 422621.4868 280812.885 351642.0643 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 407032.76 430098.1288 382591.9281 28079.25743 28010.96475 20968.32376 305438.6237 341061.3258 293612.5214 9122.775199 9818.562801 9540.561749 Orotidine 428008.446 397514.8267 405572.7103 399190.3565 375994.9228 312884.4503 376936.7785 374638.2054 349209.1508 292112.2425 277892.6981 328891.0368 D-Galactose 20893.34359 176608.3655 13822.52054 10733.62282 11612.31272 4725.968003 20736.40363 17561.17334 13563.77105 63931.81394 14457.37369 15126.59934 Alanylglycine 26912.44596 60183.07571 31266.97258 24506.2785 103834.301 27949.11083 40557.37023 51624.28986 300707.3513 34763.64583 35463.51465 31159.1137 S-Lactoylglutathione 10405.75303 91065.46423 7812.171213 12223.14375 2506.336502 14938.58752 7325.789071 3428.102954 6965.633624 4264.329736 3182.000951 4327.29035 Hallacridone 34215.37739 80735.28279 27230.23968 30365.86099 35860.66925 29535.98134 33574.48126 4507.737445 43618.48082 36924.15454 32483.68817 35910.55892 D-Mannose 5964.791804 7713.890283 5818.041332 8233.206953 7759.014067 5747.322887 8195.356125 2489.318176 11471.13642 8057.217706 12263.20808 75005.37455 Fructosamine 62627.9442 280234.5114 79480.82997 171124.8685 146840.0108 95585.12918 353590.0708 90361.3554 61280.17424 369065.9425 265389.6887 247271.0382 Hirsutin 145624.0856 243318.917 143624.0012 123053.2265 154827.0334 137254.2388 265357.5819 101561.7672 28873.68335 351778.2744 282546.6417 131377.81 7-Acetoxy-6-methoxycoumarin 252401.5117 349111.6705 285835.4241 172860.305 199522.0561 235639.1222 158812.697 296395.9089 234084.2493 255163.9796 193146.2084 256194.4382 D-Aspartic acid 151727.8815 162185.4524 130843.7415 103905.9394 103262.3245 126363.6816 117983.1072 272993.4531 197559.8228 85600.80494 78729.40277 9297.165695 5-Aminoimidazole ribonucleotide 268732.1445 333173.4179 318876.0247 210115.5923 249367.0545 170661.9791 182544.5606 192298.7499 126699.0801 260407.2288 127569.9136 184562.2434 Ureidoisobutyric acid 60545.44696 283675.4181 567754.5628 247750.0094 82347.24673 55895.47544 66056.9876 51005.49653 88682.23657 79827.62878 60779.66143 79912.77327 3-Hydroxyisovalerylcarnitine 558624.9154 561633.2132 556662.3503 369707.1817 355646.6562 293308.5548 509267.5579 505367.4938 520224.6925 289244.303 250158.7785 277870.7861 N-Succinyl-L,L-2,6-diaminopimelate 122384.785 231140.9234 22907.37601 16202.60922 7589.587741 6635.603403 321658.5382 275588.2721 70866.12152 555755.4823 448641.83 327044.021 Citraconic acid 439862.1454 399293.667 391461.9344 414418.2095 456143.3029 363612.2276 555642.2216 483376.214 544353.7635 358077.6514 306607.515 397991.7546 1,2-Benzisothiazol-3(2H)-one 379895.9456 213219.7763 242626.8656 306505.1853 224225.3905 224475.5191 294043.8661 363615.0596 391311.521 543679.2728 269447.6616 486726.5162 N-gamma-Glutamylglutamine 263005.9861 232508.7163 192208.8224 236423.5151 232425.947 180672.7008 303363.531 345881.1893 350625.1749 461407.9668 389055.2358 539167.9577 Proline betaine 532200.4486 506223.1314 504985.3941 282808.7854 287097.7269 257061.8477 516568.2598 466106.6593 507851.6078 268568.2409 269659.4936 288806.9422 Dodecanoic acid 499031.3519 459693.0677 598695.072 444646.2679 391890.35 380182.6733 453880.0094 465009.5033 524702.6357 472141.3683 430962.3338 489746.9732 Pelargonic acid 536811.8016 546009.8348 479693.2975 592763.2151 496693.1148 478809.2938 564315.706 526816.2534 577836.0641 483406.5053 451914.8835 549290.2661 Kuwanon Z 95980.8832 193800.454 73660.32439 392453.296 375697.349 188424.7382 397495.1066 70387.92153 124037.8681 549201.5981 591202.3607 446134.8286 Methylimidazoleacetic acid 434794.1618 419213.421 442962.965 362170.0055 388432.1958 288138.912 583766.1321 564564.7933 541942.4756 507476.1599 381817.298 468460.8436 Argininic acid 431488.7389 442237.2062 434842.386 431903.048 439647.4091 362315.5031 520258.562 577646.0082 516497.6513 533281.0484 457889.9015 543765.0207 Furazolidone 1105739.954 1204293.779 1200444.86 1011067.757 1069967.414 991668.5681 918555.5356 963257.7547 977593.4563 1025736.869 814999.4213 976989.3256 Homovanillic acid 417082.9281 423752.5228 412842.2496 530252.9298 515647.6928 367220.5825 399384.6288 424400.1821 379892.8726 466219.2025 414103.1575 476296.2108 Glutamylglycine 362666.4146 290523.0798 276630.4439 279392.3862 251904.7829 301504.4321 289029.7685 446988.2564 422947.9033 429994.0696 361207.0308 528555.9754 N-Acetylmuramate 245378.9118 607829.4753 301743.9613 323632.841 348936.823 152751.6007 845411.3547 269600.172 179549.5775 545388.0178 416792.0833 250910.8006 Myristic acid 477259.4178 424386.5033 319751.3639 191370.8018 152539.655 225146.3302 328281.4629 390913.7678 410513.4116 323607.155 270475.5908 323915.0565 Nopalinic acid 226370.6087 189038.7109 188972.8686 253127.8773 234162.6797 234790.4921 421617.2717 474060.3651 457176.2201 448967.2876 411923.5233 476474.6441 Cepharadione A 371778.1274 403166.4021 299706.727 333406.0604 463664.3672 295855.3397 335684.8011 174610.3067 338900.6706 372306.0158 365584.3112 431479.9507 Mevalonic acid 432426.127 497627.6161 425483.2963 491814.2087 38531.41601 471883.5112 533845.4814 624560.2169 461832.1392 2604601.981 522060.4092 674063.116 Melleolide M 351018.1508 512915.4337 434223.1974 277292.4849 237774.0323 236233.9574 338827.1202 476001.7845 431146.1039 281249.7871 258006.8167 359484.9935 Koeniginequinone B 348357.7558 335684.9037 359611.6006 332294.986 319983.7337 271601.72 372222.8242 505438.8534 464448.2802 367687.2312 327212.1044 434795.2376 gamma-Glutamylglutamic acid 348431.5784 310264.2889 237449.978 240746.2457 217893.3408 300602.7259 388413.303 465707.5068 407955.7452 498694.0471 367240.2848 452310.802 Loteprednol 516442.7789 562234.3709 488387.8606 153556.3302 110807.2853 111632.8029 568863.9719 411527.131 579051.5732 71100.13433 41837.52441 43459.58757 Aspartyl-Proline 296723.2534 253499.6263 246334.385 331868.2366 307509.3124 288478.5102 371606.0977 408193.7105 407603.0581 405370.2602 348922.6604 487461.8882 N-Acetylneuraminic acid 1124534.095 975208.0797 1109068.828 1061266.194 921318.2032 881361.1811 1311254.652 1341163.41 1233846.251 1296236.511 972227.321 1162577.061 Acetohydroxamic Acid 890803.651 970404.9006 1006265.727 977553.7913 989398.9835 925310.6828 1071109.608 1208162.997 1068742.305 1110324.083 1019550.211 1252021.467 4',5,6-Trimethylscutellarein 7-glucoside 6262336.4 5752724.261 5197941.471 4065022.041 3712761.855 2988149.704 5760022.831 4090199.758 8083090.323 3079554.135 2325305.856 2898900.094 L-2-Amino-3-(oxalylamino)propanoic acid 4085863.132 3988742.409 4057602.077 3739982.096 3448770.158 2567525.567 5352711.425 4927430.815 4891786.555 4563044.716 4135000.94 4606089.246 Piperidine 3534924.766 4231184.635 3750030.804 3629634.72 3893725.806 3242179.336 4503639.604 4617365.907 4080168.081 5028688.111 3930790.565 4700183.605 Malondialdehyde 3747434.272 6472813.149 5004561.428 3640054.843 3900857.443 3023395.583 3563665.307 4454918.52 2947798.292 4816577.944 3127337.964 4342543.56 3-Methylglutaconic acid 7389237.953 7604075.503 7158423.014 5801996.063 6527287.51 5236474.036 6394632.932 8379179.375 4633370.663 7014497.48 4654580.839 6273151.616 Sarcosine 14817519.88 14760902.23 14417158.91 14164244.37 14449465.5 12726906.82 15682013.66 15531988.84 15367472.69 13779236.53 12429428.81 12843204.08 2,5-Dihydro-2,4,5-trimethyloxazole 7080795.028 2141746.88 2211895.039 2299189.25 2879193.527 4472694.541 6162981.129 7763402.074 6019849.008 4508206.197 3090861.691 6790248.851 D-Serine 6336462.162 6388618.962 6942183.58 7465508.289 7710388.617 6711417.831 6232878.033 6933312.428 6918843.056 6154934.056 5483251.039 6767414.95 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 5388058.081 6557977.239 5770805.423 5413761.329 5716280.925 4599888.932 6725877.154 6629510.788 5972062.193 7405585.589 5843247.488 7049145.817 Sorbitol 5873519.867 7312755.483 6145675.074 5799730.804 6111539.211 4945166.041 5768569.109 5729195.317 4336288.318 7090610.399 4351274.215 5426807.15 Glycodiazine 5395202.512 4682504.429 3839969.123 5894797.069 5952189.698 4757090.719 4923289.176 3136055.482 7048491.688 6347851.851 5742077.213 7252881.191 Penicillamine 5444105.542 5882705.912 5430763.133 5579451.867 5754560.859 4680418.934 6464770.132 6519514.267 6249905.039 7146245.72 6000567.203 6985832.69 D-Alanine 5873465.882 6770647.729 6093836.813 5413017.816 5604141.117 3736415.338 6057926.939 5923126.872 5809014.737 4528292.865 4364247.268 4913887.166 N2-Fructopyranosylarginine 3207381.566 7802829.144 3296264.243 2920487.384 2847282.198 1398376.601 9093101.305 4852362.811 2181428.202 8813700.614 5451286.206 5321880.356 D-Xylose 1232239.931 1336335.911 1525880.555 1352523.957 1062552.643 1658711.813 1571311.094 2062715.212 1598077.172 3683671.23 804040.313 1596194.518 Ethyl nitrite 4235912.957 4525845.192 4574124.093 5142829.468 5052993.281 4368832.116 5502115.961 5268415.492 5773475.671 4850390.741 4967161.95 5567897.333 D-Tryptophan 2539217.529 3010207.498 2696387.519 2613417.49 2734168.878 2237204.819 3145995.665 3138977.063 2868761.507 3505941.602 2875923.601 3335484.897 alpha-Ketoisovaleric acid 2614772.968 3260810.2 2070499.96 1433766.059 1838339.044 1694343.124 2911525.022 3498192.72 2522019.979 2832216.72 1876733.684 2347344.441 1-Pyrroline-5-carboxylic acid 2793818.672 3264875.639 2217393.817 228504.0884 246590.699 601435.8263 2769780.765 3030240.819 3430626.088 1949589.809 965838.5243 1235705.74 Acetylhomoserine 1492246.249 2914447.608 1561709.803 1739926.909 1633100.871 785530.2233 5063568.454 2562412.001 1260948.958 3851159.36 3082316.117 2584092.777 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 2386328.169 2826638.798 2326226.772 3128437.001 3522266.51 2596645.462 3809086.261 3509793.804 3445519.763 4538779.611 3599798.473 4409491.268 Neuraminic acid 1306575.034 3138834.396 1463378.144 2015708.399 1845746.819 895691.3612 4296022.553 1775692.081 897984.2484 3899381.97 2620562.352 1928967.185 5'-Methoxycurcumin 2304156.389 2385042.034 2891337.093 3398606.393 4277488.472 3058373.215 3493071.46 3199076.871 2613565.217 2961021.367 2592871.313 2705936.435 (S)-2-Azetidinecarboxylic acid 1938220.396 1829392.269 1796143.933 2815955.633 2766267.95 2447431.5 2664125.29 2602795.572 2633307.023 3749963.125 3839353.544 4245210.272 L-Allothreonine 1732989.362 2588273.583 1530317.442 1840740.231 4159522.831 1536219.548 1935413.772 596217.1585 1954067.861 3575078.143 3858327.65 3855467.365 Stearic acid 3361742.449 4045497.984 3687000.695 1200909.91 1312568.347 1810552.71 3405200.954 3551619.915 2994932.759 3034843.678 2658133.89 2973629.035 N-Nitroso-pyrrolidine 3991788.398 4104763.09 3918841.681 4490844.313 4396932.972 4084750.342 4697145.532 4830193.114 4770134.988 4695831.344 4334626.973 5431768.756 Acetoacetic acid 5811864.208 5579657.975 6182102.071 5586323.434 5921737.529 5447263.371 9162393.431 7864583.895 4341008.008 6892948.118 4254541.771 6355103.895 N-lactoyl-Leucine 24068476 22447946.35 22520681.73 20242232.75 22688828.4 16476539.57 36354934.24 35403629.38 36358855.14 26886467.03 28405187.82 31740079.51 Pyrophosphate 22843205.82 26124195.38 24651780.74 34761092.88 36328409.11 35849047.38 22909436.18 21354765.29 25544685.83 27520926.51 29697628.32 29143327.77 Trifluoroacetic acid 31973166.93 30135128.35 32439605.81 33973259.43 33485735.02 31641471.32 35921247.98 33006104.67 31884133.03 31620292.06 30377905.35 31878791.69 L-Sorbose 19804584.04 18791900.91 18661272.26 20021709.11 18961294.44 17728069.51 34102840.3 33943635.1 35407188.4 30085409.07 30834413.66 32595650.61 Norepinephrine 22562715.96 29515588.09 22954092.74 17294698.4 18589434.38 18140177.57 29669957.95 28949146.92 23470790.96 34208780.99 22154274.74 26569020.48 L-2-Amino-3-(1-pyrazolyl)propanoic acid 26800038.23 17710631.38 33004989.34 30433942.32 32262229.31 21941468.42 27108962.09 27072232.26 26236481.57 21056841.29 39020268.54 18585072.79 Pipecolic acid 21694454.8 30096599.92 23009218.59 23004858.64 24692270.82 21177673.49 31130621.33 31984323.11 25261486.34 32625632.61 24108130.44 29826262.57 5-Aminopentanoic acid 29733883.7 31224756.33 30561415.88 11176363.64 12236091.92 9936117.131 23271579.75 23599249.22 21800238.22 13343266.01 10165121.36 11463402.26 dGTP 14679117.42 19548811.84 29294982.87 16506668.15 26279310.16 23738474.3 22423209.91 21736024.37 29019233.84 8184596.224 17818559.25 7944231.098 O-propanoyl-carnitine 50869277.68 49653786.86 50678857.45 27370124.79 26596667 21422510 50930324.25 51174567.71 50502890.59 19761947.15 15636340.48 18402484.14 D-Glutamine 1360029278 1305646776 393734592.6 1380931445 1404488670 1243184760 1350948280 502991960.8 1536972110 1498899317 1415834760 1627754842 Glutaconic acid 176203828 166479765 168197005.8 244709332.8 243284541.1 212142464.3 235199143 232306524.1 232889527.6 326633351.3 314437948.5 354823351.7 L-Alloisoleucine 85078361.87 98986420.86 91575866.35 87645123.36 96456177.21 76061024.85 112084586.9 112141794.6 97230012.69 121656160.2 94442760.16 113034199.3 D-Proline 61710345.21 69539471.6 62957640.44 59398780.85 63674179.44 47843875.53 83925282.05 85928979.61 79821142.37 72276452.39 60549635.52 71334914.67 Ethyl 2-aminobenzoate 59016093.68 70329466.58 59992920.41 62320437.89 66141980.88 52219415.06 77108137.82 76081124.59 66961030.06 83587381.32 65607339.14 78460957.11 scyllo-Inositol 56966910.03 74972562.13 65902542.45 54088028.74 63728590.86 46299856.94 56314850.82 58755445.06 46626047.72 78875907.63 39125693.18 58850111.96 4-Amino-3-hydroxybutyrate 70023785.11 72010576.31 68701890.21 74272691.3 73852355.54 67374748.72 76279754.53 86568775.23 81851473.01 83945681.72 73446939.06 88977938.15 D-Arginine 57637069.78 63017680.28 58958655.76 57259223.24 56877417.8 51013548.56 62989060.56 67106749.35 63169917.82 78117417.51 56963422.13 72560732.87 Malonyl-Carnitin 70312295.03 68293666.55 67196098.27 35041223.68 32948571.82 29449622.95 58142414.52 59402636.21 60061323.63 29280054.9 23734643.53 25216952.31 Pyrrolidonecarboxylic acid 34194489.62 33776095.72 33046315.37 45333256.32 46463424.18 40082637.84 45979105.19 46597310.93 46520201.24 63527918.09 59687967.7 68049312.97 D-glycero-L-galacto-Octulose 31642342.92 29804856.45 29505548.1 31875877.85 30240923.74 28524583.34 53549182.17 53373044.44 55959756.93 47808168.31 47778112.54 52083315.31 7-beta-D-Glucopyranosyloxybutylidenephthalide 49131914.47 49189112.54 49527409.27 4139711.671 3422082.543 2410663.319 40454120.09 44378753.23 40133623.83 1744110.947 993235.258 1248197.085 Beta-Citryl-L-glutamic acid 15913324.99 16240805.57 17372447.85 19898801.33 19582205.34 15374148.08 20970453.56 20807758.78 19621832.81 18353983.64 19909492.75 23333595.75 Ketoleucine 18428290.11 24105967.84 14801809.24 10198976.77 12969883.79 12336354.1 18494641.46 23112029.86 16752623.62 22090613.16 14321653.4 16035110.39 3-O-Caffeoyl-1-O-methylquinic acid 9114811.329 13707234.86 10253731.4 6141864.214 7316038.775 5093273.625 9487719.856 10216158.62 6368533.608 11499911.6 4676044.316 8218035.052 2-Hydroxyadipic acid 8796989.216 10469656.45 8400288.102 7950313.048 8030704.562 7095515.081 10191910.33 11200077.19 6933266.512 11288642.2 6462168.306 8371541.963 D-Lysine 6744207.72 8194003.227 7925917.214 7235292.303 7685987.813 6424787.074 9453708.825 10704128.17 8011244.789 11048468.25 8094995.41 9104817.592 Norfuraneol 9345896.432 11734288.34 9881236.949 8749413.09 8748158.074 8485928.606 9165758.359 10707232.6 7361642.224 10533158.46 6630217.354 9676661.151 1-Nitroheptane 9929185.266 9469189.052 9130576.498 5143837.75 4935652.204 4100379.931 9292129.367 8926847.619 9285641.554 4661533.958 4251639.869 4826781.323 Valerylcarnitine 9597208.46 9357148.736 9178575.249 4642449.266 4624537.797 3781518.408 8310888.759 8179249.927 7780835.931 3672073.376 2672454.73 2987554.577 Norepinephrine sulfate 1877747.212 2055315.676 3142131.651 3310964.606 4191369.508 2498298.046 3892882.062 3949800.037 3565334.17 8235736.829 9353959.979 7320883.07 Dihydrothymine 11523832.3 11916984.84 11156209.59 10796046.03 10460531.3 9147290.503 13935447.72 14255481.95 13121588.62 12187409.55 9528311.971 13116797.63 Squamolone 10880723.22 11625155.67 10097795.8 12484744.92 12094376.27 11090273.81 11999834.97 12676033.36 13075272.37 13652068.63 12803432.97 14869773.64 N-Acetyl-a-neuraminic acid 5426193.808 12424027.7 5049729.831 4898263.828 3560893.476 1326499.878 21441969.2 11275089.83 5346273.629 19834755.58 13652603.95 13313025.87 D-Glutamic acid 14820182.59 14404149.01 13958484.55 13967693.07 13972409.49 11288188.98 19961610.39 19678284.2 19781591.61 17848775.79 15962396.32 17885808.7 2-[(Methylthio)methyl]-2-butenal 49779036.05 4082001.337 45263334.83 63776018.06 52260884.05 53447089.54 69934025.73 8781332.208 65586028.43 60195024.25 48157928.18 22493791.56 3-Methyl sulfolene 13979526.41 14232431.65 13697480.57 13352176.99 14659751.55 11499850.32 17522545.12 16959821.98 16218092.95 18107427.58 15092910.13 17723822.96 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 4159032.385 10690606.5 4189204.793 4519283.828 3783509.05 1592955.605 17328547.76 9138196.125 4427367.011 17564219.07 12307325.56 10396650.91 m-Coumaric acid 13543671.57 14777181.82 14175214.23 13108136.85 14093959.38 11470501.92 16023710.08 16739923 14205359.88 17254008.6 13320999.45 15884348.32 Phosphodimethylethanolamine 16582556.25 15730749.92 16246688.37 5080587.6 4525347.611 3992243.267 14902679.59 14979103.52 15856909.17 3904473.269 2746182.397 3037489.407 Glycyl-glycine 14714476.15 12913046.38 12435308.35 15719376.51 15551760.25 13453048.62 12255585.49 12878839.6 14742127.2 8434846.223 7624201.514 9555040.661 Tromethamine 1150611.219 1062977.089 1074140.464 1174358.389 1160189.985 1261989.267 1224191.395 4162136.735 15715465.04 1150658.543 968424.1634 1954355.431 Isobutyryl-L-carnitine 10260161.76 9937099.283 10026422.04 7640501.953 7608960.965 6186001.067 14778176.94 14570201.34 13410722.45 11444510.23 9667797.18 10281898.88 Eplerenone 10601052.05 14629880.63 12119080.65 6354773.588 5920448.338 6182057.706 7788941.233 11312651.16 10184021.33 8962278.805 6112542.163 7986320.288 2-Acetylpyrazine 2012154.39 2991402.935 2597699.629 2355311.98 2281063.317 1800000.328 2629150.488 2884876.069 2200630.946 3717708.591 2218986.463 2677225.593 N-Acetylarylamine 1369455.727 1474934.394 1439757.395 1421586.777 1430360.901 1153762.163 1593448.604 1681629.947 1434269.37 1660893.883 1359029.487 1569765.349 PC(14:0/18:1(11Z)) 1224190.715 1253864.387 1195602.932 512827.0201 647470.2482 446865.4588 1673955.138 1394750.526 1661927.604 1227937.085 1068294.177 809937.2226 Glycerol 1-propanoate 2191666.699 2459158.941 2208955.606 2612382.764 2538034.162 2279362.195 2463075.234 2789295.298 1608319.484 2780850.999 2642495.101 3022526.88 Acetylglycine 328293.5558 1005242.999 346466.6495 350526.8448 337359.0769 110028.2209 1541788.336 886559.5629 368890.8676 1450393.952 971414.0373 981304.1957 2-O-Caffeoylarbutin 561137.285 952122.208 652096.6508 1165877.486 1089932.725 631114.5694 1876243.227 923205.4455 628200.5502 1711329.318 1923092.264 1254880.707 L-glycyl-L-hydroxyproline 511776.8759 1118463.125 528390.9899 640108.1257 511926.0871 263081.0539 1905638.352 976387.1674 554473.5524 1628320.749 1318504.476 1152490.252 N-Acetyltaurine 655286.777 1109778.753 700094.1519 1092387.535 1071327.936 627831.5472 1900337.175 841657.1203 518785.6648 1539021.777 1562586.402 985885.3422 Aspartylglycosamine 1531454.787 1896047.594 1698151.223 1428791.189 1517708.921 1198380.744 1836825.813 1827652.017 1491857.443 1877750.937 1284320.188 1709858.102 gamma-Aminobutyric acid 1859021.763 1886302.146 1786494.853 2023516.665 1889919.941 1819098.567 1460924.944 1211836.477 1242914.132 1206429.874 1222403.971 1200324.625 Iminodiacetic acid 1605512.024 1546684.061 1519741.207 1397991.019 1192289.694 944368.856 1989403.428 1838235.607 1805434.985 1752043.109 1600653.017 1806145.857 6,8-Dihydroxypurine 1038577.42 1428363.816 1069705.157 1163040.294 1353009.333 847135.2866 1354084.518 1321044.81 1134853.458 1714490.85 959131.139 1511385.347 Dihydrobiopterin 480178.2902 1158593.358 684587.0661 465869.8793 453791.9981 196941.1902 1336553.81 961572.0147 397022.9772 1164864.772 1281140.507 1075382.709 5,6-Dihydrouridine 765965.21 978248.5994 545284.0559 558171.1922 742961.2971 853244.6043 759853.6259 797835.4943 1331032.753 805543.6594 1251543.05 733611.4398 N-Acetylhistidine 651248.8785 978451.9371 725503.2919 714678.9286 879471.9397 667419.1174 971850.5313 998466.842 696809.1583 1324653.229 787307.1773 1047923.183 Tenofovir 473660.3203 1246372.439 567257.5768 385464.5622 336402.8686 200376.7283 1323441.095 818488.3027 307196.1704 919782.1416 719545.2248 498410.3929 (S)-Homostachydrine 1233834.697 1288058.63 1234888.704 608172.081 663719.6165 531712.9231 1112455.932 1119321.307 1000226.741 734121.858 564411.4674 635729.4039 Symmetric dimethylarginine 849979.0217 980629.1171 744668.893 734315.0869 789003.8558 686533.6045 1194780.081 1259126.1 949647.5875 1106265.403 846707.6855 1086013.087 N2,N2-Dimethylguanosine 1051731.735 1117591.096 1050358.983 1010040.22 1057553.843 826462.821 1133162.174 1181562.6 1013304.525 1258618.531 872344.3532 1166159.102 Pyrrolidine 868728.6736 1050301.799 907846.9307 923519.5748 1009095.621 680210.9942 1172489.476 1132570.859 1039833.183 1253459.543 984940.2456 1144724.81 PC(16:0/18:2(9Z,12Z)) 1360077.827 1169761.192 1042607.842 462609.2906 623495.9881 475507.5409 1279535.835 1086078.949 1053565.622 906602.9508 804303.6316 591822.5198 N-Acetyl-beta-alanine 1083766.645 990648.8374 1084189.096 1127373.193 1194329.596 924273.6749 1306564.86 1333106.063 1180243.953 1327955.264 1155934.534 1370238.08 L-alpha-Aminobutyric acid 1050949.996 1447825.043 954056.0532 1515747.823 1308005.594 1028194.33 912057.5475 1070275.085 702786.683 1195995.068 801215.2229 1063901.973 Austalide B 1053730.64 1496072.193 1124899.733 745006.8678 583135.4777 611585.0813 902523.2363 1445259.56 1263898.389 984543.1718 658161.2321 1004099.349 Dimethylglycine 961366.6739 883575.3076 993969.1331 1112166.981 1115169.099 997611.1002 1187016.847 1242199.967 1210630.107 1424136.514 1260782.477 1491693.028 Homocysteinesulfinic acid 983950.3671 1017303.445 1156571.971 949229.1481 1009713.406 744124.1056 1376308.608 1242922.688 1267575.057 996381.5865 905158.8203 969615.3199 Aspartyl-Glutamate 2925280.099 2543350.638 2427584.75 2430241.725 2233377.467 2541369.278 3149663.246 3964645.182 3913188.071 3459786.178 3059765.539 3918234.477 Propionylglycine 2704527.871 2801890.275 2576998.246 2524610.481 2404188.397 2150316.745 2043464.136 2272519.616 2292562.685 1950771.767 1762157.27 1962439.81 Daucic acid 1473055.051 2211844.981 1849638.783 1988824.819 2302408.023 2330557.115 2424059.617 2645299.613 2424336.681 2717499.648 2786721.86 2762187.709 Glycerylphosphorylethanolamine 1223569.902 1579656.046 1213732.138 991328.7447 1047553.685 632058.0311 2721452.508 1230076.887 1007594.866 1711975.474 2405176.319 1429854.111 Glutamylaspartic acid 1563665.243 1415426.457 1459923.904 1607724.899 1583190.751 1235824.766 2832704.772 2653856.841 2907463.63 2370619.999 2275440.834 2529087.892 Glutaric acid 2346129.261 3298133.732 3004069.476 2147405.584 2524867.448 1868598.172 2997600.537 3017861.341 1829637.531 3213963.493 1784315.141 2424973.344 2'-Hydroxyacetanilide 1959288.315 2590215.669 1975803.343 1471651.403 1558879.369 1466811.992 2582401.74 2514052.667 1956605.14 3194688.743 1925322.797 2316874.395 N-Acetylserine 253410.4075 473287.8061 480760.7237 368101.7716 294351.1471 345315.103 643144.8926 3988349.505 559937.6498 749046.3097 721885.1224 2499954.564 DL-2-Aminooctanoic acid 2849670.815 2824634.325 2736799.225 1624888.61 1511017.408 1294902.055 3033456.98 2884694.948 2945855.201 1398944.979 1247930.571 1389891.381 5'-Methylthioadenosine 2425508.271 2698800.565 2342982.268 465272.1916 21087.02568 817085.3843 1560093.588 2825844.878 2293965.148 3009533.694 458473.3322 1902339.85 Phosphocreatinine 2226358.364 2182191.978 1975977.458 2134290.962 2137726.983 1768310.489 2919895.631 2975655.264 2761213.922 2282626.381 1886860.994 2566846.914 L-2-Amino-5-hydroxypentanoic acid 2017880.93 2070738.843 2141883.981 2033458.214 1928392.817 1778092.373 2192762.962 2075972.457 2109066.924 2121173.769 1931192.219 2009285.605 PC(14:0/20:1(11Z)) 2391744.86 2019243.006 1883237.134 933004.3751 1156365.778 806596.6336 2239350.967 1878749.688 2300023.677 1712108.759 1356213.924 1012434.051 3-Sulfinato-L-alaninate 29161.90378 56548.35592 27191.20278 41902.09993 43131.05287 40733.114 807314.6885 903840.6861 1109983.365 1976884.763 1579993.663 1343799.204 8-Oxo-dGTP 1004513.285 1407824.856 1818539.845 1143127.826 2254745.682 1742122.039 1694356.067 1646588.01 1816551.695 519011.0901 1374191.011 467943.6475 1-Methylhistidine 1831590.949 2504837.743 2024869.954 1795536.953 2069223.873 1593674.85 2156403.563 2111530.875 1802333.251 2358258.918 1684573.615 2068096.996 Methionine sulfoxide 1925136.115 2245855.171 2003503.99 1759110.297 1952538.21 1550414.264 2165015.552 2392725.962 1869008.534 2464896.186 1565966.485 2356519.596 Calebin A 776503.3313 1307289.133 790731.7443 1073485.427 1010072.667 607825.7747 2463586.83 1037670.642 710175.1153 1832706.488 1888180.798 1126167.724 Adenosine 3',5'-diphosphate 1175268.893 1534256.254 2321720.266 1332175.042 2106557.604 1859192.267 1947759.743 1961096.129 2415605.43 755399.7495 1456296.643 610944.1018 N-Methylethanolaminium phosphate 2138449.259 2132407.199 2045234.579 2040422.505 1857525.87 1648431.549 2402061.858 2177158.777 2360909.089 1709358.231 1806506.008 2040547.73 (2S,4S)-Pinnatanine 669486.0807 640250.4026 621952.4566 1127605.972 1231718.28 1187548.536 940552.1384 1010650.754 1119687.558 1639016.896 1571316.227 1958245.744 2-Furoic acid 2146210.046 1847305.695 1669210.149 1450190.415 1729095.262 1602702.581 2101714.431 2281338.464 2212300.757 1329605.191 1433099.093 1496407.238 Dimethyl sulfoxide 1739117.114 2003190.357 1815310.502 930195.5055 1308062.27 907033.5905 1574816.428 2262344.878 1629522.596 1685732.631 1305705.552 2065408.511 1-Aminocyclopropanecarboxylic acid 1015748.369 1106675.192 1055585.194 1121371.904 1175754.286 1011140.449 1219899.437 1408271.936 1469265.727 2318299.094 1210995.644 1550087.878 Alpha-D-Glucose 7430.038539 60583.3834 10545.48279 11925.01381 8739.622442 7374.972528 13476.42196 10709.61623 7965.344657 13455.70145 9649.015375 10211.23285 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Thymidine 5'-triphosphate Uridine 5'-diphosphate Uridine 5'-monophosphate 1-Methyladenosine 2-Hydroxyvaleric acid 3-Hydroxymethylglutaric acid 3-Methylhistidine 3-Phosphoglyceric acid 4-Acetamidobutanoic acid 4-Guanidinobutanoic acid 4-Hydroxyproline 4-Pyridoxic acid 4-Trimethylammoniobutanoic acid 5-Thymidylic acid 6-Phosphogluconic acid ADP ADP-glucose Acetylcholine Acetylcysteine Adenine Adenosine Adenosine monophosphate Adenosine triphosphate Allantoin Aminoadipic acid Anserine Argininosuccinic acid Asymmetric dimethylarginine Betaine Butyrylcarnitine CDP Caprylic acid Carnosine Citicoline Citric acid Citrulline Coenzyme A Creatine Creatinine Cytidine Cytidine monophosphate Cytidine triphosphate Cytosine D-2-Hydroxyglutaric acid D-Fructose D-Glucose D-Glucuronic acid D-Glyceraldehyde 3-phosphate D-Ribose 5-phosphate D-Sedoheptulose 7-phosphate Deoxyadenosine triphosphate Deoxycytidine Deoxyribose 5-phosphate Deoxyuridine FAD Fructose 1,6-bisphosphate Fructose 6-phosphate GDP-glucose Galactonic acid Gluconic acid Glucose 6-phosphate Glutathione Glycerol 3-phosphate Glycerophosphocholine Glycine Guanosine Guanosine diphosphate Guanosine monophosphate Guanosine triphosphate Hexanoylcarnitine Hippuric acid Hypotaurine Imidazoleacetic acid Inosine Inosinic acid Isovalerylcarnitine Kynurenic acid L-Acetylcarnitine L-Alanine L-Arginine L-Asparagine L-Aspartic acid L-Carnitine L-Cystathionine L-Dihydroorotic acid L-Glutamic acid L-Glutamine L-Glyceric acid L-Histidine L-Homoserine L-Isoleucine L-Kynurenine L-Lactic acid L-Leucine L-Lysine L-Methionine L-Palmitoylcarnitine L-Phenylalanine L-Pipecolic acid L-Proline L-Serine L-Threonine L-Tryptophan L-Tyrosine L-Valine Malic acid N-Acetyl-D-glucosamine N-Acetyl-L-alanine N-Acetyl-L-aspartic acid N-Acetyl-L-methionine N-Acetyl-glucosamine 1-phosphate N-Acetylasparagine N-Acetylaspartylglutamic acid N-Acetylglutamic acid N-Acetylglutamine N-Acetylornithine N6,N6,N6-Trimethyl-L-lysine N6-Acetyl-L-lysine NAD NADH NADP Niacinamide O-Phosphoethanolamine Ornithine Orotic acid Oxidized glutathione Oxoglutaric acid Palmitic acid Pantothenic acid Phosphocreatine Phosphoenolpyruvic acid Phosphorylcholine Phosphoserine Propionylcarnitine Pyridoxine Pyroglutamic acid Pyruvic acid S-Adenosylhomocysteine S-Adenosylmethionine Sedoheptulose 1,7-bisphosphate Succinic acid Taurine Thiamine Thymidine Thymine Uracil Ureidopropionic acid Ureidosuccinic acid Uric acid Uridine Uridine diphosphate glucose Uridine diphosphate glucuronic acid Uridine diphosphate-N-acetylglucosamine Uridine triphosphate Urocanic acid Xanthine Xanthosine cis-Aconitic acid dCDP dCTP dUMP myo-Inositol Fumaric acid Cysteinylglycine Methoxypyrazine L-Xylonate Diacetyl Oleic acid Fenamiphos Casimiroin PC(14:0/22:4(7Z,10Z,13Z,16Z)) 2-Aminomuconic acid Methylphosphate Lithocholyltaurine Folic acid Berberrubine 5-Aminolevulinic acid Dihydrouracil Thiosulfate N-methyl-L-glutamic Acid Trans-urocanate Dihydroxyacetone phosphate 1H-Imidazole-1-acetic acid (S)-3-Sulfonatolactate Guanidinosuccinic acid Methyl acrylate Muramic acid 7,8-Dehydro-beta-micropteroxanthin Ribothymidine Alanyl-Histidine 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose Capric acid N-Acetylthreonine 1,3-Dihydro-(2H)-indol-2-one 1-(sn-Glycero-3-phospho)-1D-myo-inositol Maleic acid Aspartyl-Aspartate L-3-Aminodihydro-2(3H)-furanone PC(18:1(9Z)/18:1(9Z)) 1-Isothiocyanato-7-(methylsulfinyl)heptane Distichonic acid A beta-Alanine Pseudouridine Tetradecanedioic acid Ribitol 3-O-Feruloylquinic acid Pyrroline hydroxycarboxylic acid Flazine methyl ether 2-Aminobenzoic acid Beta-Guanidinopropionic acid N,N'-Diacetylhydrazine Afzelechin 7-apioside 1-Isothiocyanato-7-(methylthio)heptane Cinnamic acid Shoyuflavone B Glutamylhistidine Indoleacetaldehyde 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside Orotidine D-Galactose Alanylglycine S-Lactoylglutathione Hallacridone D-Mannose Fructosamine Hirsutin 7-Acetoxy-6-methoxycoumarin D-Aspartic acid 5-Aminoimidazole ribonucleotide Ureidoisobutyric acid 3-Hydroxyisovalerylcarnitine N-Succinyl-L,L-2,6-diaminopimelate Citraconic acid 1,2-Benzisothiazol-3(2H)-one N-gamma-Glutamylglutamine Proline betaine Dodecanoic acid Pelargonic acid Kuwanon Z Methylimidazoleacetic acid Argininic acid Furazolidone Homovanillic acid Glutamylglycine N-Acetylmuramate Myristic acid Nopalinic acid Cepharadione A Mevalonic acid Melleolide M Koeniginequinone B gamma-Glutamylglutamic acid Loteprednol Aspartyl-Proline N-Acetylneuraminic acid Acetohydroxamic Acid 4',5,6-Trimethylscutellarein 7-glucoside L-2-Amino-3-(oxalylamino)propanoic acid Piperidine Malondialdehyde 3-Methylglutaconic acid Sarcosine 2,5-Dihydro-2,4,5-trimethyloxazole D-Serine 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine Sorbitol Glycodiazine Penicillamine D-Alanine N2-Fructopyranosylarginine D-Xylose Ethyl nitrite D-Tryptophan alpha-Ketoisovaleric acid 1-Pyrroline-5-carboxylic acid Acetylhomoserine 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione Neuraminic acid 5'-Methoxycurcumin (S)-2-Azetidinecarboxylic acid L-Allothreonine Stearic acid N-Nitroso-pyrrolidine Acetoacetic acid N-lactoyl-Leucine Pyrophosphate Trifluoroacetic acid L-Sorbose Norepinephrine L-2-Amino-3-(1-pyrazolyl)propanoic acid Pipecolic acid 5-Aminopentanoic acid dGTP O-propanoyl-carnitine D-Glutamine Glutaconic acid L-Alloisoleucine D-Proline Ethyl 2-aminobenzoate scyllo-Inositol 4-Amino-3-hydroxybutyrate D-Arginine Malonyl-Carnitin Pyrrolidonecarboxylic acid D-glycero-L-galacto-Octulose 7-beta-D-Glucopyranosyloxybutylidenephthalide Beta-Citryl-L-glutamic acid Ketoleucine 3-O-Caffeoyl-1-O-methylquinic acid 2-Hydroxyadipic acid D-Lysine Norfuraneol 1-Nitroheptane Valerylcarnitine Norepinephrine sulfate Dihydrothymine Squamolone N-Acetyl-a-neuraminic acid D-Glutamic acid 2-[(Methylthio)methyl]-2-butenal 3-Methyl sulfolene 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid m-Coumaric acid Phosphodimethylethanolamine Glycyl-glycine Tromethamine Isobutyryl-L-carnitine Eplerenone 2-Acetylpyrazine N-Acetylarylamine PC(14:0/18:1(11Z)) Glycerol 1-propanoate Acetylglycine 2-O-Caffeoylarbutin L-glycyl-L-hydroxyproline N-Acetyltaurine Aspartylglycosamine gamma-Aminobutyric acid Iminodiacetic acid 6,8-Dihydroxypurine Dihydrobiopterin 5,6-Dihydrouridine N-Acetylhistidine Tenofovir (S)-Homostachydrine Symmetric dimethylarginine N2,N2-Dimethylguanosine Pyrrolidine PC(16:0/18:2(9Z,12Z)) N-Acetyl-beta-alanine L-alpha-Aminobutyric acid Austalide B Dimethylglycine Homocysteinesulfinic acid Aspartyl-Glutamate Propionylglycine Daucic acid Glycerylphosphorylethanolamine Glutamylaspartic acid Glutaric acid 2'-Hydroxyacetanilide N-Acetylserine DL-2-Aminooctanoic acid 5'-Methylthioadenosine Phosphocreatinine L-2-Amino-5-hydroxypentanoic acid PC(14:0/20:1(11Z)) 3-Sulfinato-L-alaninate 8-Oxo-dGTP 1-Methylhistidine Methionine sulfoxide Calebin A Adenosine 3',5'-diphosphate N-Methylethanolaminium phosphate (2S,4S)-Pinnatanine 2-Furoic acid Dimethyl sulfoxide 1-Aminocyclopropanecarboxylic acid Alpha-D-Glucose METABOLITES_END #END