#METABOLOMICS WORKBENCH oryamush_20250210_191426 DATATRACK_ID:5615 STUDY_ID:ST003830 ANALYSIS_ID:AN006291 PROJECT_ID:PR002357 VERSION 1 CREATED_ON March 31, 2025, 4:13 pm #PROJECT PR:PROJECT_TITLE Overcoming resistance to immunotherapy by targeting CD38 in human tumor explants PR:PROJECT_SUMMARY T cell exhaustion is a major driver of immune checkpoint blockade (ICB) PR:PROJECT_SUMMARY resistance and clinically effective strategies to prevent or reverse itT cell PR:PROJECT_SUMMARY exhaustion to restore ICB sensitivity are lacking. CD38, an ecto-enzyme involved PR:PROJECT_SUMMARY in NAD+ catabolism, is highly expressed in exhausted CD8+ T cells in human PR:PROJECT_SUMMARY melanoma, yet its role in T cell exhaustion remains to be elucidated. Here we PR:PROJECT_SUMMARY show that CD38+CD8+ T cells are enriched during tumor progression and are PR:PROJECT_SUMMARY strongly associated with ICB resistance in melanoma. Chronic TCR activation and PR:PROJECT_SUMMARY type I interferon stimulation upregulate CD38 in human T cells, leading to PR:PROJECT_SUMMARY mitochondrial dysfunction and reduced anti-tumor activity. Disrupting CD38 PR:PROJECT_SUMMARY restored cellular NAD+ pools and T cell bioenergetics, leading to increased TCF7 PR:PROJECT_SUMMARY expression, improved T cell proliferation, and enhanced effector function. PR:PROJECT_SUMMARY Importantly, targeting CD38 in a cohort of patient-derived organotypic tumor PR:PROJECT_SUMMARY spheroid (PDOTS), human living tumor explants, demonstrates that CD38-directed PR:PROJECT_SUMMARY therapies can overcome ICB resistance in clinically resistant human melanoma, an PR:PROJECT_SUMMARY effect that is furthered induced by supplementation with NAD+. These results PR:PROJECT_SUMMARY emphasize the need for further preclinical and clinical evaluation of CD38 PR:PROJECT_SUMMARY directed therapies in melanoma and underscore the importance of NAD+ as a vital PR:PROJECT_SUMMARY metabolite to enhance those therapies. PR:INSTITUTE Massachusetts General Hospital PR:DEPARTMENT Krantz Family Center for Cancer Research PR:LABORATORY Jenkins lab PR:LAST_NAME Revach PR:FIRST_NAME Or-Yam PR:ADDRESS 55 Fruit street, Boston, MA, 02114, USA PR:EMAIL oryamush@gmail.com PR:PHONE (617) 726-5130 #STUDY ST:STUDY_TITLE Overcoming resistance to immunotherapy by targeting CD38 in human tumor explants ST:STUDY_TITLE - Extracellular metabolomics of B7.H3 human CAR-T cells ST:STUDY_TYPE Extracellular metabolomics ST:STUDY_SUMMARY CD38 is an ectoenzyme on the surface of T cells and controlling both ST:STUDY_SUMMARY intracellular and extracellular NAD+ levels, which are important for T cell ST:STUDY_SUMMARY function. In this study we profiled the extracellular metabolomics of B7.H3 ST:STUDY_SUMMARY human CAR-T cells that were chronically stimulated using TCR activation for 10 ST:STUDY_SUMMARY days and were treated with CD38 inhibitor (78c). ST:INSTITUTE MGH ST:DEPARTMENT KF-CCR ST:LABORATORY Jenkins lab ST:LAST_NAME Revach ST:FIRST_NAME Or-Yam ST:ADDRESS 55 Fruit street, Boston, MA, 02114, USA ST:EMAIL oryamush@gmail.com ST:PHONE (617) 726-5130 #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 - OYR103 Sample source:human CAR-T cell media | Stimulation:CART acute Group=CART(d1) acute; Donor=d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR103.raw SUBJECT_SAMPLE_FACTORS - OYR104 Sample source:human CAR-T cell media | Stimulation:CART acute Group=CART(d1) acute; Donor=d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR104.raw SUBJECT_SAMPLE_FACTORS - OYR105 Sample source:human CAR-T cell media | Stimulation:CART acute Group=CART(d1) acute; Donor=d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR105.raw SUBJECT_SAMPLE_FACTORS - OYR106 Sample source:human CAR-T cell media | Stimulation:CART chronic Group=CART(d1) chronic; Donor=d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR106.raw SUBJECT_SAMPLE_FACTORS - OYR107 Sample source:human CAR-T cell media | Stimulation:CART chronic Group=CART(d1) chronic; Donor=d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR107.raw SUBJECT_SAMPLE_FACTORS - OYR108 Sample source:human CAR-T cell media | Stimulation:CART chronic Group=CART(d1) chronic; Donor=d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR108.raw SUBJECT_SAMPLE_FACTORS - OYR109 Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Group=CART(d1) chronic +78c; Donor=d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR109.raw SUBJECT_SAMPLE_FACTORS - OYR110 Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Group=CART(d1) chronic +78c; Donor=d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR110.raw SUBJECT_SAMPLE_FACTORS - OYR111 Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Group=CART(d1) chronic +78c; Donor=d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR111.raw SUBJECT_SAMPLE_FACTORS - OYR112 Sample source:human CAR-T cell media | Stimulation:CART chronic Group=CART(d2) chronic; Donor=d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR112.raw SUBJECT_SAMPLE_FACTORS - OYR113 Sample source:human CAR-T cell media | Stimulation:CART chronic Group=CART(d2) chronic; Donor=d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR113.raw SUBJECT_SAMPLE_FACTORS - OYR114 Sample source:human CAR-T cell media | Stimulation:CART chronic Group=CART(d2) chronic; Donor=d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR114.raw SUBJECT_SAMPLE_FACTORS - OYR115 Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Group=CART(d2) chronic +78c; Donor=d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR115.raw SUBJECT_SAMPLE_FACTORS - OYR116 Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Group=CART(d2) chronic +78c; Donor=d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR116.raw SUBJECT_SAMPLE_FACTORS - OYR117 Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Group=CART(d2) chronic +78c; Donor=d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR117.rae SUBJECT_SAMPLE_FACTORS - OYR118 Sample source:RPMI control media | Stimulation:RPMI Group=RPMI; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR118.raw SUBJECT_SAMPLE_FACTORS - OYR119 Sample source:RPMI control media | Stimulation:RPMI Group=RPMI; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR119.raw SUBJECT_SAMPLE_FACTORS - OYR120 Sample source:RPMI control media | Stimulation:RPMI+DMSO Group=RPMI+DMSO; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR120.raw SUBJECT_SAMPLE_FACTORS - OYR121 Sample source:RPMI control media | Stimulation:RPMI+DMSO Group=RPMI+DMSO; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR121.raw SUBJECT_SAMPLE_FACTORS - OYR122 Sample source:RPMI control media | Stimulation:RPMI+78c Group=RPMI+78c; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR122.raw SUBJECT_SAMPLE_FACTORS - OYR123 Sample source:RPMI control media | Stimulation:RPMI+78c Group=RPMI+78c; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR123.raw SUBJECT_SAMPLE_FACTORS - OYR124 Sample source:RPMI control media | Stimulation:RPMI+IL-2 Group=RPMI+IL-2; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR124.raw SUBJECT_SAMPLE_FACTORS - OYR125 Sample source:RPMI control media | Stimulation:RPMI+IL-2 Group=RPMI+IL-2; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR125.raw SUBJECT_SAMPLE_FACTORS - OYR126 Sample source:RPMI control media | Stimulation:RPMI+aFAS Group=RPMI+aFAS; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR126.raw SUBJECT_SAMPLE_FACTORS - OYR127 Sample source:RPMI control media | Stimulation:RPMI+aFAS Group=RPMI+aFAS; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR127.raw SUBJECT_SAMPLE_FACTORS - OYR128 Sample source:RPMI control media | Stimulation:RPMI+CD3/CD38 Group=RPMI+CD3/CD38; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR128.raw SUBJECT_SAMPLE_FACTORS - OYR129 Sample source:RPMI control media | Stimulation:RPMI+CD3/CD38 Group=RPMI+CD3/CD38; Donor=-; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR129.raw #COLLECTION CO:COLLECTION_SUMMARY 100 μL of 3 days culture conditioned media of CAR-T cells cultures from two CO:COLLECTION_SUMMARY different donors (d1 and d2) (chronic/ chronic+CD38i). Media was collected and CO:COLLECTION_SUMMARY centrifuged at 1500 RPM for 5 min. Supernatant was collected and 30 μL of media CO:COLLECTION_SUMMARY was resuspended in 300 μL of lysis buffer, followed by sample prep processing CO:SAMPLE_TYPE Media #TREATMENT TR:TREATMENT_SUMMARY Acute or chronically stimulated CAR-T cells or chronically stimulated +3 days TR:TREATMENT_SUMMARY treatment of CD38 inhibitor 1uM 78c (6391, Toris) from two different donors (d1 TR:TREATMENT_SUMMARY and d2) were analyzed. For prepare the T cells, B7-H3.CAR-T cells were activated TR:TREATMENT_SUMMARY with washed αCD3/αCD28 Dynabeads ® (ThermoFisher Scientific, 11161D), TR:TREATMENT_SUMMARY according to the manufacturer protocols, in a 1:1 ratio of beads to cells, or 3 TR:TREATMENT_SUMMARY μg anti-human CD3 and CD28 antibodies (Biolegend, 300438, 377604), 20 ng/mL of TR:TREATMENT_SUMMARY IL-2 (PeproTech, 200-02), 0.6 μg/mL aFAS neutralizing antibody (EMD Millipore, TR:TREATMENT_SUMMARY 05-338) and RPMI (Corning, 10-040-CV), supplemented with 10% FBS and 1% TR:TREATMENT_SUMMARY penicillin/streptomycin. After 3 days, the beads were removed using a TR:TREATMENT_SUMMARY magnet/antibodies were washed and cells were divided into acute and chronic TR:TREATMENT_SUMMARY conditions. Acute and chronic were cultured in the media above, and only the TR:TREATMENT_SUMMARY chronic got restimulated with 1:1 Dynabeads ® to T cells ratio. Media and beads TR:TREATMENT_SUMMARY were replaced every 2-4 days for a total of 10-14 days. Donor 1 conditions: TR:TREATMENT_SUMMARY chronic stimulation, chronic+CD38i(78c) Donor 2 conditions: chronic stimulation, TR:TREATMENT_SUMMARY chronic+CD38i(78c) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY At the day of the metabolomic analysis cells were cultured in fresh full RPMI SP:SAMPLEPREP_SUMMARY media in equal concentrations for 2h. Four million cultured CAR-T cells (donor SP:SAMPLEPREP_SUMMARY 1) or two million cultured CAR-T cells (donor 2), in three technical replicates SP:SAMPLEPREP_SUMMARY were collected, centrifuged, washed with 0.9% NaCl, and resuspended in 300 μL SP:SAMPLEPREP_SUMMARY lysis buffer (80% Methanol, 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate SP:SAMPLEPREP_SUMMARY prepared in LC-MS water, supplemented with isotopically-labeled amino acid SP:SAMPLEPREP_SUMMARY standards [Cambridge Isotope Laboratories, MSK-A2-1.2], aminopterin, and reduced SP:SAMPLEPREP_SUMMARY glutathione standard [Cambridge Isotope Laboratories, CNLM-6245-10]). Samples SP:SAMPLEPREP_SUMMARY were vortexed for 10 sec, then centrifuged for 10 minutes at 18,000g to pellet SP:SAMPLEPREP_SUMMARY cell debris. The supernatant was dried on ice using a liquid nitrogen dryer. SP:SAMPLEPREP_SUMMARY Dried samples were resuspended in 25 μL water and 2 μL was injected into a SP:SAMPLEPREP_SUMMARY ZIC-pHILIC 150 x 2.1 mm (5 um particle size) column (EMD Millipore). Operated on SP:SAMPLEPREP_SUMMARY Vanquish™ Flex UHPLC Systems (Thermo Fisher Scientific, San Jose, CA, USA). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% acetonitrile CH:SOLVENT_B 100% water; 20 mM ammonium carbonate; 0.1% ammonium hydroxide CH:FLOW_GRADIENT 0–20 min: linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; CH:FLOW_GRADIENT 20.5–28 min: hold at 20% B CH:FLOW_RATE 150 uL/min CH:COLUMN_TEMPERATURE 25 °C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS MS data acquisition was performed using a QExactive benchtop orbitrap mass MS:MS_COMMENTS spectrometer equipped with an Ion Max source and a HESI II probe (Thermo Fisher MS:MS_COMMENTS Scientific, San Jose, CA, USA) and was performed in polarity switching positive MS:MS_COMMENTS and negative ionization mode in a range of m/z = 70–1000, with the resolution MS:MS_COMMENTS set at 70,000, the AGC target at 1 × 106, and the maximum injection time (Max MS:MS_COMMENTS IT) at 20 msec. HESI settings were: Sheath gas flow rate: 35. Aux gas flow rate: MS:MS_COMMENTS 8. Sweep gas flow rate: 1. Spray voltage 3.5 (pos); 2.8 (neg). Capillary MS:MS_COMMENTS temperature: 320ºC. S-lens RF level: 50. Aux gas heater temp: 350ºC. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS a.u. MS_METABOLITE_DATA_START Samples OYR103 OYR104 OYR105 OYR106 OYR107 OYR108 OYR109 OYR110 OYR111 OYR112 OYR113 OYR114 OYR115 OYR116 OYR117 OYR118 OYR119 OYR120 OYR121 OYR122 OYR123 OYR124 OYR125 OYR126 OYR127 OYR128 OYR129 Factors Sample source:human CAR-T cell media | Stimulation:CART acute Sample source:human CAR-T cell media | Stimulation:CART acute Sample source:human CAR-T cell media | Stimulation:CART acute Sample source:human CAR-T cell media | Stimulation:CART chronic Sample source:human CAR-T cell media | Stimulation:CART chronic Sample source:human CAR-T cell media | Stimulation:CART chronic Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Sample source:human CAR-T cell media | Stimulation:CART chronic Sample source:human CAR-T cell media | Stimulation:CART chronic Sample source:human CAR-T cell media | Stimulation:CART chronic Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Sample source:human CAR-T cell media | Stimulation:CART chronic +78c Sample source:RPMI control media | Stimulation:RPMI Sample source:RPMI control media | Stimulation:RPMI Sample source:RPMI control media | Stimulation:RPMI+DMSO Sample source:RPMI control media | Stimulation:RPMI+DMSO Sample source:RPMI control media | Stimulation:RPMI+78c Sample source:RPMI control media | Stimulation:RPMI+78c Sample source:RPMI control media | Stimulation:RPMI+IL-2 Sample source:RPMI control media | Stimulation:RPMI+IL-2 Sample source:RPMI control media | Stimulation:RPMI+aFAS Sample source:RPMI control media | Stimulation:RPMI+aFAS Sample source:RPMI control media | Stimulation:RPMI+CD3/CD38 Sample source:RPMI control media | Stimulation:RPMI+CD3/CD38 CDP 3734976.946 3507652.234 3364561.429 6899932.391 7853530.831 6750619.433 6505140.278 6093929.355 7961101.115 5594757.591 2977506.412 6419204.467 4637385.85 6189131.675 4043497.697 418080.8758 427224.6773 438316.2483 435554.6801 410100.5203 398494.1951 475892.9705 441767.0716 450536.827 479043.6303 473686.3434 413814.5364 CMP 9292061.993 9892655.687 9814559.536 21862927.63 21833982.26 22659207.5 22228235.38 20123060.3 21228497.9 15842405.39 13940414.57 15601657.01 15194739.1 15553544.14 9138247.98 482497.7901 511634.2738 508319.9633 453759.6708 465288.406 497102.1924 671217.0921 580613.3897 671553.7023 495002.9271 586807.0681 514955.286 D.MANNOSAMINE 106343525.3 246894165.3 133820012.6 85402550.89 105614961.2 90569088.76 99916515.47 87980716.08 94941563.3 108926204.3 105105170.6 63572391.39 114615566 89249073.07 71901360.67 163055415.1 167889116.6 142177061 153196385.2 129384305.3 153898461.3 103640317.4 173617087.7 136304107.6 148153722.2 120921536.7 300594524 DEOXYURIDINE 2284257.741 12450255.69 24398357.88 11503413.1 33051388.54 38878780.94 21976155.74 30250543.39 9774995.852 1912502.062 49289116.83 2075965.726 41652561.1 38807041.25 59488195.38 84191001.54 20273799.7 37250349.06 53621529.84 66595022.66 55444335.61 1707235.593 1234534.981 4219629.354 41371201.39 9232532.3 22030956.34 Glucose.6.phosphate 24931983.54 24209259.31 24880935.77 46597010.88 43825244.64 45057726.58 44265580.6 44802977.66 46218235.09 41607207.02 38830924.46 44282792.11 39256231.6 41533454.37 33820792.58 359772.6049 409595.0627 683887.8073 368254.5301 375896.6677 534181.4062 354724.9756 344503.8245 377512.951 387355.7854 498607.3863 365337.908 Glycerophosphocholine 3172995081 3399230687 3401301610 4919834987 4393219453 4259984473 4852704304 4022458949 4535568525 6136865964 6119966751 6451778745 6008455647 6102735144 6223943471 1586987715 1787158136 1706213045 1791383974 1908747967 1730227031 1989391292 1846103301 1663718735 1960692557 1979346506 1944977803 Methionine.sulfoxide 2598432854 2848419617 2886278816 2720130920 2455932155 2542999536 2423762496 2632592246 2361454366 2597078255 2803655411 2804998336 2818311730 2923908590 3093411003 3929848593 3912303596 4349124804 3824191392 4284391523 4189589761 4040057166 3887578629 3805088350 3871202103 4321974235 3927503402 N.acetyllysine 90132193.97 88579384.91 85684782.05 88714336.2 70813359.17 78840161.8 78251553.76 80061347.32 71880344.7 86327273.51 86299304.23 92987408.76 87098667.3 94592130.21 102543113.6 90526859.41 99081449.62 96161112.21 93088601.1 103501995.2 90507421.63 101014338.4 97621284.69 97282072.53 94990529.79 106811372.8 93833297.78 Pyridoxal 407252478.1 302757900.1 262692556.2 281578795.7 261301032.8 249409130.2 283233792.8 241199195.4 325943680.6 330896424.3 207615954.6 325811789 222695222 224733486.3 235479932.8 37659041.58 53264179.07 39899154.46 69702184.09 35544210.74 47347508.88 36784550.25 80824509.34 44136029.5 59119169.55 37742983.56 73641335.36 Pyridoxine 7532878641 7018170787 7128677115 6717347506 6146806739 6026884299 6108972953 6094297422 6521988326 7911298694 7228672953 7880500585 7360308567 7516089485 7611618612 8885584354 10314945774 9790253722 9912759050 10177465625 10390590590 10335778053 10583727524 10998494121 9731512248 11159109838 10126154159 Riboflavin 80007233.8 55510503.67 61305694.75 55160628.66 47709669.97 47529739.48 48640885.89 41508856.05 66195720.55 83405715.32 51768289.2 82674305.14 41894595.6 52307040.37 44175776.85 60799490.11 73093147.97 66018094.76 57067406.26 68059694.47 64990282.33 100777778.9 99959680.93 95254791.39 62981062.88 105979606.8 88083437.52 3.METHYL.L.HISTIDINE 1862701146 1739969560 1809864357 1696698812 1610273132 1492163792 1631864006 1552667055 1587340122 1829926286 1712165859 1798446589 1739360852 1761313589 1622045451 2077470783 2239554633 2197233413 2266904465 2304512041 2007524053 2269637168 2310553528 2358011736 2199764795 2589772157 2184010327 3.phosphoglycerate 40259685.88 39603239.14 39296297.03 26096209.99 25594170.77 24398862.02 28273548.39 25172349.75 32695526.16 9184165.736 8156398.329 10553895.17 11371986.1 13962219.47 3505822.225 465825.898 459787.2992 535734.1219 415686.4056 482237.7805 486055.9996 453531.8712 433709.7825 490517.3992 456070.824 490716.0636 470842.7528 4.PYRIDOXATE 95167137.95 100556093.1 110347365.7 91270765.18 107428164.5 93759561.23 107824381 82163000.23 85984125.72 102446667.2 139592698.5 94545268.44 120213591 123015354.9 134143228.9 167826895.3 126551228.2 153831071.2 139935540.8 149656467.7 158383281.5 122743289.5 116931650.7 119046657.3 124778533.2 114304537.1 140596197.7 acetylcarnitine 1007420418 1021448721 1048582125 973844775.4 925897381.5 909924416.7 929484699.1 965387252 918682196.6 995457863.9 981387771.4 963152235.2 1021308994 1021325581 1090394141 1078041733 1141440182 1139091564 1104691237 1182510250 1181140434 1127786580 1180183893 1130977226 1097389618 1186144487 1103083556 amidoadipate 194583195.4 345369973.4 462128569.9 227642877.3 771482365.2 378978981.6 542649096.2 345240584.3 282470079 189944476.4 859492638.5 188519626.6 653245180 510516178.3 711063750.9 1388568924 561075638.7 526460512.7 843931610.7 920449841 803747185.8 263416394.7 239901436.6 239211045.9 603576915.2 273569443.6 607829890 anserine 39811790.59 34562805.58 32987253.32 33542022.03 30725936.97 30215716.07 29900725.83 29636582.2 31341983.13 40459513.11 32877217.76 40517009.16 34173854.3 35082051.77 30711331.32 41884372.83 41372135.8 45347953.57 40858668.88 44341635.64 45562503.37 48473640.21 46562615.75 59541358.92 41918769.21 53102083.38 43568732.83 arginine 47447100525 44285877879 46276024247 43548629656 41141538047 41018241113 42082705991 40699733775 40499934005 46222552665 46200774824 53587351067 46809000000 47197641382 59784061431 52692685774 56554706523 55064574972 56603593317 58051255856 57655383623 62800742080 56521720553 57436578968 55788901079 60309230594 55338066942 argininosuccinate 26518376.95 26029272.82 23480981.99 38079678.52 32963892.53 34938577.8 34384134.85 35714052.46 32237970.14 33568837.47 33696969.33 35930296.48 31755863.3 31988483.99 35440171.61 5431966.522 5815773.182 6263304.476 6332814.601 6515498.873 5838896.908 6411491.951 5917213.144 5116509.204 6438258.324 6498426.564 5884300.714 asparagine 1626140213 1629520649 1603593089 1559517336 1554376649 1501305219 1491130707 1534581758 1450037271 1644770398 1728533812 1689439987 1664151925 1648485367 1684446521 1777856912 1923216400 1977400451 1925906232 1905632659 1935722553 1975228016 2004201506 1874734166 1936221143 1971307709 1841048537 aspartate 1309502364 1333838941 1324992577 1200831272 1249604969 1259041103 1232090883 1238556032 1185118525 1324797213 1475215959 1441120699 1471012133 1435711283 1889005172 1710283769 1644947134 1678092314 1749700945 1732885759 1669126087 1729861513 1603376278 1642847968 1669058378 1735255223 1590725370 asymmetric.dimethylarginine..ADMA. 1270543903 1206794306 1250524743 1331706741 1330147102 1155874328 1201885911 1278889038 1178922313 1203607866 1167455600 1323253730 1278384228 1277694275 1122824732 1237955991 1232431421 1185510018 1197489040 1334747494 1325568538 1258617665 1255254037 1261113280 1182475489 1360568056 1241263030 biotin 281089520.2 279396304.1 377411982.7 257529973.2 246287776.8 237327128.3 237209234.2 241529269.5 269422793.3 290401353.2 278597060.5 286969258.3 248107506 287231856.3 255931800.6 309327739.3 337517611.3 320460726.1 321636974.7 337063484.8 464945655 366823256.1 336560817.2 341329273.2 346298553.4 384376894 332112761.1 carnosine 527429171.4 498246487.5 524947952.3 503640685.5 467752666.2 467384937.1 491152475.3 469351879.5 450528326.4 549246327.5 537061224.4 547285702.8 517632518 532716302.5 401591077.4 554439977.9 598751750.6 631322200.1 649553075.7 676239908.2 620439963.4 679784175.9 634174141.8 671051497.1 610159366.3 689901811.2 598413008.3 citrulline 1123004273 1090587534 1093746264 957933554.6 859323224.8 905022674.6 913565639.6 889489718.2 872956731.9 1036327109 1053207540 1140996627 985027247 1047944782 1108881556 1189376743 1314728791 1319466038 1362763909 1460665132 1345551995 1521636808 1402030684 1345380151 1362094172 1480529078 1359082081 creatine 10451687685 10147500247 10647921320 9874611650 9284870593 9188900342 10251968578 8533262799 9726409382 13997995702 10208196195 11800288157 9694269404 10371385023 15518389416 13368471498 11846575710 13656796458 12765622850 12329584947 12225067347 13399412643 13636847026 11655491066 13326348067 15613340632 11526886488 cystine 3064248832 2865277547 2801872598 2403265140 2259159951 2426560094 2401020903 2310423025 2484700527 2977727102 2714186020 3319970867 2571120446 2753013135 3138860749 3333172497 3587969263 3474843638 3645760073 3773953019 3582298771 4327004981 3904340095 3817954725 3634285684 3864004796 3411564980 cytidine 335113183.6 332775342.8 324934091 341142156.5 316101974.8 326224253.9 325961565.8 334674761.3 325221519.9 343920891.4 360297799.5 386022081.7 347045940 368121881.4 400682813.6 227728314 235732052.1 245803374.3 249056218.5 260646698.3 252220903.1 275587366.4 249311714.9 256656988.6 258514587 281604158.5 239324663 cytosine_unc 596451621 556658738.3 557812900 615942991.8 542737469.5 557184768.7 568770138 586658358 570441655.9 615041500.4 622970073.8 680752428.3 607423987 657033997.4 693113209.8 409781533.4 436497925.7 438350516.8 449226109.8 473284516.6 461031882.5 498325790.6 467228238.4 471191467 457229701.8 511032983 432612351.9 folic_acid 69873803.88 68947773.23 65968043.17 60623427.3 59161679.15 55166907.23 59729692.62 62849554.09 57656631.37 65944471.99 65618521.13 67707983.63 66594136.4 64811525.22 59112473.67 75839978.54 80669329.63 75633213.08 80394685.62 83816169.3 80576443.93 87342878.19 82209895.13 80871015.83 78898815.59 89289268.61 76263113.3 glutamate 4881643065 4874740025 4860517747 5471701451 5052032033 5350900875 5141571587 5170839392 5095820073 6695795350 6639997299 7282848720 6241763022 6484696700 7205095288 4098693788 4393251730 4609493684 4640653482 4836821255 4494402512 5316709438 5057373443 4893080333 4679728407 5107106601 4501822025 glutamine 22008927289 21294903265 21394434231 17981260684 17230150660 18593630325 17765392103 17670718599 17494672479 20235443480 20231362464 22586377629 19526000000 19709072570 28043546016 24360645159 25964154500 26172671954 26755345529 26147432802 27165913749 29086655757 27529162348 26213487355 27504027502 28305278108 24428323581 glycine 161620650.7 169409677 173658311.4 129462400 175414562.5 135237481.7 159351036.1 169458321.1 152612438.3 163365765.6 146180324.3 126683774.2 180380156 141986629.2 134269335.8 179347071.1 174503247.3 180903558.6 169213243.7 135601440.2 159938748.6 109398539.8 153543395.3 164223489.9 144312817.6 136707840.4 180727415.8 isoleucine 22600889313 21340752182 20917723370 16955020478 17449785325 18036348862 18655971480 18448328796 18392459691 21578146723 21552882128 22146505725 20371000000 19278853072 25457167877 23641363362 23796123530 25180327052 26008402803 24550781949 26284816101 25789125860 26596589219 26462444421 25918795675 24413805026 24380732965 lysine 5713943065 5306928650 5768332709 4872141627 4804770696 4935670876 5064053690 4879304661 4788517626 5610207476 5347585172 5591534783 5457980577 5316945046 5448920415 6149538193 6568021358 6447244381 6708228230 6242088124 6482403835 6647998366 6613706550 6609901102 6543513569 6479997281 6333670170 methionine 9386317992 8680937506 8603922842 7915374561 7476900370 7747731894 7617634532 7736168883 7607231848 8960132637 8569021713 9574543420 8710408061 8772996742 10327274698 9512392834 10103662165 10142511487 10541337897 10222204605 10251398812 11131065504 10696919552 10958564436 10494957351 11138903363 9913704525 niacinamide 7927327458 6911563183 6968968994 7138988368 5708355314 6184034866 6120576465 6184646059 6396905380 7703654512 6695665686 8760098160 6757050924 7439193451 8847778392 6967772974 8736666374 8510817904 8333280080 8852716359 8451793668 10359539117 9551829904 9856046200 8404256562 10289725084 8360823229 phenylalanine 15837560101 15646591661 15583861322 13856189480 13482146076 14077166012 13974831223 13766849786 13857257890 15593503486 15660741937 15997752275 14610000000 15365256024 16946874999 16922938949 18265583779 17614815673 18539778125 18146903624 18526933025 19361555012 18165725733 18848705841 18714753979 19351041820 17670833997 serine 846541130.6 900103173.1 868211275 749967210.8 714037481.8 715758429.3 697563490.2 752245243.6 686511016.3 851935396.9 846997527.8 836282833.9 858967462 812747221.4 773458614.7 1110571249 1186322906 1215029465 1137984875 1163801301 1177701371 1199450865 1239717500 1209799479 1169999545 1218467282 1163221633 threonine 1764020490 1870894024 1826709933 1490375008 1563705365 1576513345 1597644552 1501876668 1595979304 1775523123 1739994546 1868738220 1736274837 1668157911 2352771839 2053366190 2132907383 2138105732 2213883268 2110264602 2086663261 2344048823 2241912736 2081524130 2286747411 2145464994 2170015665 tryptophan 2979392855 2869064218 2816200529 2643465151 2442733397 2499357068 2475014296 2574554100 2506801973 2882477214 2817951847 3066173245 2793446400 2873418787 2952346637 3130531058 3292636875 3355321004 3375159949 3336629862 3323628377 3607207961 3498834967 3474934175 3359858818 3621854816 3237055957 tyrosine 6048171893 5796511245 5830559184 5181841094 5102717649 5047765160 4990682512 5103920771 5087222640 5870447949 5651329205 6164283773 5628853520 5950963430 6300126868 6481109261 7059437379 7027684891 7025496863 7037033633 6883597263 7470389654 7208115208 7086912753 6960555548 7687468484 6749877538 1.METHYL.L.HISTIDINE 16196247.77 18792033.75 19609127.74 16561600.01 18753716.02 17629270.62 18357603.18 17185320.16 18596080.09 20293227.17 19844426.93 17023306.35 16790216.2 17038685.57 21469492.77 21032087.99 23718963.61 20477592.45 23243981.05 21003843.19 21221781.98 21231839.15 19729609.49 20770994.74 22946076.54 22230288.62 21828258.21 2.hydroxybutyric_acid 88716361.01 90419220.84 93544391.28 81975802.37 82388795.93 83687696 82965271.69 83544236.48 80867208.18 92446083.4 92282435.28 89857348.14 90992346 85249993.66 82149182.9 100279136.7 100137238.9 102340375.8 104984569.6 102856724.3 99128958.13 98423570.39 99128972.56 92008391.37 101603249.4 105286888.7 100422428.2 2.hydroxyglutarate 2204259759 1471448554 1307176135 1451144619 1061519523 1138174714 989962710.1 1182613990 1329239249 2218262699 1171179191 2330152437 1222704169 1241959352 1492709088 1364594949 1776784875 1745468782 1463771275 1458708766 1559838189 2639039545 2674412606 2751515046 1610200303 2541405650 1705992725 2.oxobutyric_acid 37739338.15 33792165.95 40103427.17 26027936.73 28461964.14 39739344.16 28970725.64 26613988.15 33822063.53 38639799.34 31876223.02 37773923.03 34144315.3 33000809.93 31135816.73 43131582.4 53624936.06 51057903.3 41600007.62 49467175.13 44142619.77 46723358.54 41027352.85 38216862.21 62576229.25 48714291.36 49665574.46 3.DEHYDROSHIKIMATE 91628537.53 121269917.1 134354975.7 89129306.9 139235440.1 145590859.8 188101543.2 115897469.4 178497561.1 116121054.7 112870590.8 110034027.6 146813983 116406851.4 156996047.6 192228370.1 150405871.8 113989788 186181112.9 147114786.4 209731496.1 125898456.1 167273016.1 50040216.79 177201996.3 147267829.2 213338251.3 3.hydroxy.iso.butyric_acid 109760369.1 105995669.9 81107298.54 99590362.12 112553946.5 68251429.87 104611730.3 35169098.23 111035592.3 112360236.3 126716362.4 95660476.8 37045119.8 118387263.9 123757418.8 146228083.6 140757329.8 148857827.6 133892082.2 152454756.6 148844469.4 134394006.4 135863996.8 168271111 134859205 152505829.1 156047106.7 3.methyl.2.oxopentanoic_acid 1013970148 960104782.2 952057369.8 2011189326 1500747163 1951950471 1918726090 1867087704 1677468949 1249112310 1117297298 1198239243 1131125556 1090211763 942161412.6 53778366.33 74481542.88 59378836.1 63589945.4 57078768.89 60187167.16 69930805.49 65129518.32 63656722.66 60908169.42 72292049.24 62027889.51 4.ACETAMIDOBUTANOATE 109220852.5 111558134.2 111188923.8 101569971.7 100472838.7 100727278.6 100090790 99408586.64 98130088.44 110225912.5 115134880.9 113262977.8 112043609 112312420.4 108845714.2 131107499.2 136430087.3 135959552.4 133121396.2 136848154.7 127216608.5 130492548.9 136584788.4 129047433.9 136686482.5 59388260.81 135760312.6 ADENOSINE.DIPHOSPHATE.RIBOSE 6877739.007 2663579.193 4383501.345 3834029.552 2845577.852 3087436.542 2683968.965 668273.5311 3047683.457 5230053.575 3006850.921 887903.5149 2807497.57 4373593.316 761801.454 1060555.064 2769002.513 3890679.648 3287342.803 5163130.076 3399586.635 4584410.324 6568604.973 9017850.409 4887787.004 7277886.801 4290104.946 Alpha.Ketoglutarate 30224918.6 26118379.6 25715849.22 27396883.77 23133278.99 22726946.65 20050921.4 23788745.92 18341571.7 28602818.33 23742240.84 34480333.92 32927858.7 25812910.95 31204036.62 35591466.96 34458634.74 33665883.07 27209198.72 29957838.44 32230169.35 39308921.85 35131635.71 42350689.33 28924059.7 15368917.43 43328333.79 anthranilic_acid 11642911.54 19670665.78 17401835.66 9991710.224 12797163.14 17847162.01 19017966.63 15615347.41 17261732.45 16777173.41 17001182.47 8799905.867 16447254.2 14438877.61 22584814.99 16965184.17 24705621.41 23446547.05 24228762.48 25426224.91 25953379.27 19742211.49 20810908.72 20390118.9 20715027.01 17185358.27 15800694.82 ascorbate 4183985614 5008271795 5515126461 4782938927 5465167751 4931906026 4814891093 4868906636 4404066599 4250531076 5295228320 4922428368 5608193808 5544904080 6784195087 6453002924 6387232354 3380967340 6405551632 7064727260 6680272506 6080361915 5498569099 2694102733 6796814329 6592269359 5596565704 creatinine 662667856.6 667571258.9 685143968.3 511238227.5 580439886.2 614527903.9 604709825.4 571273285.4 614656221.7 684568233 667449000.7 609108737.2 634620501 591485505.2 585737533.7 726904756.3 709478075.4 688600475.2 807520866.5 722057073.5 650330188.5 719240115.8 776336021.1 697534913 816746699.6 684737095.9 738065734.5 dCytidine 3650768.306 1037636.555 1418000.883 3416847.146 4513668.573 2092964.505 2136420.087 4458577.824 2432200.377 3455537.2 4049471.083 4552537.089 1916688.44 4074940.25 3833944.638 10174703.93 9117748.965 9240236.762 9250003.029 11166116.07 10090488.03 11061600.43 8577695.614 10490434.96 9923517.631 10435731.18 10575336.41 formyl_methionine 12134867.82 28155085 22087925.32 22694818.86 31551245.09 27935672.21 28944379.63 33720909.75 24489223.78 14212660.24 28348459.28 13878948.23 29136558.3 24499831.73 25355364.85 33704654.89 26387229.1 19842066.15 21836789.53 19846800.95 23100165.77 6805965.875 8427261.244 6534166.672 18955767.77 10271856.34 20677081.97 FRUCTOSE.6.PHOSPHATE.glucose.1.phosphate 34065072.35 34315653.85 34350904.73 37513365.41 34464492.84 36763363.37 39704274.09 34613628.52 37835446.84 30841586.93 28572174.06 29900950.87 28414022.7 29451673.2 23760361.35 3366194.652 3328413.593 3957809.49 1822090.416 1721900.699 2544225.483 1853876.773 2187302.054 2038778.301 1813517.043 1786415.948 3363585.998 fumarate 44224711.21 45856675.56 45999710.13 43131296.82 43356111.28 44081886.72 43848884.63 45095457.24 38040017.62 51890995.13 49492370.81 49680147.46 52236406.6 49000294.05 52559720.07 59942046.98 60347460.65 57165663.68 54816396 60061805.46 56687830.35 65921152.08 60211837.02 65044708.3 58225421.09 66575307.29 58907580.69 GALACTARATE 49251107.81 52049433.24 47717048.13 44828258.91 42431662.93 47362771.2 42917588.64 41431404.51 49096433.55 47021394.17 48418723.34 52945616.62 43399420.3 50140338.11 39743681.34 50771433.23 52997151.5 55904573.86 53993274.94 57568616.59 53618428.45 61283011.76 54362622.41 48941311.55 63419343.97 56810069.86 56181077.04 gamma.aminobutyric_acid 125435685.5 122901417.1 122737621 144531700.6 147444241.6 142316974 146757547 145736747.6 139553328.6 182392422 188778721.9 192171688.2 191923711 185572149.2 212327062.8 123179229.1 113960277.1 121330109.5 120092673.2 126177046.1 110302379.3 126554202 117356735.1 114810517.9 114152014.5 121415882.4 112530718.3 GLUCONATE 155203533.4 218411175 189297639.7 169926532.4 189786986.9 158700239.2 189173634.1 261209954.4 151728128.3 191497205.8 338781926.6 208320895.5 249880025 199318550.6 302928631.1 291269576.1 255147753.2 345005141.2 299376646.4 374063194.7 362975569.6 345617757 283799072.8 408635855.9 245352212.7 239882016.8 303427563.7 glucose 1027457765 926643337.2 1081445113 653966441.3 880745968 873575375.4 786826625.3 842513431.5 840065078.2 989986309.9 894237551.5 876701948.9 973880368 824060831.7 1119735848 1418812316 1324061591 1375481849 1363624721 1092603696 1364038975 1161175704 1408102393 1308573474 1309209202 1067888630 1350181450 glycerate 255386534.8 226238714.3 228894120.6 195478547.2 198597786.5 188745096.9 192514697.3 195194692 188118699 237362964.1 204529437.3 229851080 217073474 206767014.8 200416993.2 278650121 286111509.3 312874018.6 265967724.7 285459793.2 267453073.2 330281389.8 347129013.7 348041248.2 288772843.2 328212528 300252145.6 Glycerol.3.Phosphate 22801767.01 23569482.58 23599109 16742236.23 15273279.67 40972070 17613172.96 16310185.7 48688798.81 14646747.29 14947307.33 14595152.76 16775910.6 16885028.84 12731071.07 10181258.95 10203147.17 10782911.57 10112327.88 10424350.35 8986719.551 10331202.81 10332453.49 9911513.141 11304723.93 11876085.41 9727720.388 histidine 1164679705 1123922130 1127172719 1031952200 933671044.2 1008042721 1019077982 944382583 1011806387 1121472659 1159242071 1340960661 1092412952 1176571888 1081002991 1206050371 1224990004 1287572245 1309730275 1338533140 1291262882 1523924266 1261106561 1256147556 1266513884 1416429465 1258652203 hypoxanthine 417659022.9 393834269.6 406484065.8 309694315.6 295787644.1 305864204 299400964.1 301645657.1 311350042.6 372243289.7 365613712.8 398625310.6 363332647 344588824.3 380843312.5 333928562.9 345184436.1 363982440.6 358794500.3 361186864.8 341035085.1 370162306.4 370367448.8 371970395.3 355555109.4 390424500.5 363304515.3 IMP 12230823.72 10725628.22 9855850.696 12055640.36 7795260.122 8005078.481 7500875.842 9582742.277 10763063.86 12834378.38 7179876.353 16735829.88 8533461.06 7622005.48 4125805.32 10102835.54 13305077.47 13552136.63 9121111.31 9895147.401 9736843.971 19983627.06 19746081.58 20053484.68 9630243.536 20354332.01 13471227.43 indolelactate 55931881.3 57299731.15 60388063.89 55616977.62 54193744.93 54474935.88 52965448.37 55798901.13 52045165.78 61952139.5 59627592.07 59847786.41 58618037.9 58133232.66 52486050.46 65379647.69 69111799.9 70275253.09 69292625.89 72739824.94 70198987.88 68362845.45 67648900.7 63627606.86 70537314.28 73700038.36 67796151.91 INDOXYL.SULFATE 36945563.01 26769186.04 25687168.86 27588819.73 24215160.48 23286602.01 22983712.72 24633926.64 25637873.12 37402874.59 25377893.17 40116744.74 25917521.4 27282655.18 30018846.33 26524743.97 30479904.71 30160655.63 28584072.33 30480769.16 30105655.94 43941478.69 41052989.38 43682370.97 28388629.46 45390590.26 30493737.16 Itaconic.Acid 172931631.6 361079625.6 317195488.2 364961921.6 185817365.1 309983591.7 218949081 306051634.4 307653834.3 185031782.2 220570287.8 133656798.9 248224835 282967185.7 306489162.7 247139177.4 414267179.2 379578876.1 306262436.3 280839702 335242248.4 248492481.3 186259540.3 202427483.3 384623645.4 320442890.8 409845751.3 Kynurenic.Acid 13712530.79 12821590.93 12780288.64 12914602.31 12746785.13 11770741.18 11622838.99 12314062.4 12059773.14 13348655.84 13519681.81 14257416.86 13767333.6 14339937.63 14343378.6 15288710.66 16999793.87 9378476.383 15991236.87 17659496.97 16021668.54 16690163.1 17348408.17 16788322.14 15694078.71 18003437.4 17294878.26 leucine 11513093093 11646705414 11921008847 9185585178 9869258495 9987984558 10137627169 9893250453 10184236138 11432293472 11655338735 10704386024 11136000000 10346921397 10151499467 13605084340 13467929531 13993989367 14411923622 12898376566 13166363910 12986871009 14058959393 13027444357 14168513750 13173118499 13735851847 malate 587469486.5 618397776.9 640800014.8 712304228.2 731552611.5 660962363.7 659236192.4 713913324.7 649241283.6 570634589.6 604751154.6 606033317.9 659839742 633649346.7 672375309.8 438664736.4 465977231.3 442339873.7 422409221.9 446122236.4 467232502.7 402874104.5 396994303.4 409528344.5 419242624.4 441087041.8 467673149.5 mannose.tagatose 136420836.8 124797327.3 127791671.6 108669398.5 122480620.3 110816516.2 132312754.6 119525831.6 112297668.2 144432020.9 122303857.4 128244594.6 137603117 114813095.8 100968546.5 156828988.6 153740975.4 161185403.9 162285554.2 139006852.6 146800967.7 152191033 181206454.8 182549207.3 147845587.3 156488327.1 155132785.4 myo.inositol 1429478257 1561679563 1602243541 1146809134 1577973766 1341684005 1422561829 1527158763 1385210830 1530139744 1488049665 1221120019 1699703092 1324784835 1133486425 1983832383 2108613265 2036389148 1794666585 1610371848 1906966889 1472837524 2023006597 1888590575 1830981928 1584926205 2002857782 N.acetylmethionine 6357078.843 3643417.038 3701468.114 5554920.698 4520915.74 4477842.039 4652486.5 4064103.625 4430649.033 6239437.66 4484231.911 5733114.761 4228236.69 4393313.426 4219174.363 987606.7314 1344542.05 1901214.172 1096548.94 1797205.186 1641202.09 5525762.229 4611434.552 6109825.151 1365417.335 3847194.343 1802486.442 N.acetylphenylalanine 6887737.106 7746389.275 7096601.925 9266022.438 9058019.767 8624559.805 8626811.048 9733162.783 7970190.21 7168991.951 7907392.103 7212083.917 7586707.77 7692492.02 6514046.797 6809308.597 7682837.613 7688745.416 6788056.03 7403632.035 7047029.22 6636912.359 7103773.217 6586834.596 6920099.001 7396655.873 7740429.127 ornithine 429754002.8 420986908.2 472362316.2 293849989.3 372818306.7 387552842 446099478.8 379946109.5 404809951.2 432758900.8 393625954.2 310058506.5 412861779 324817863.2 384556621.3 444710938.6 433913990.4 451930179.8 521517150.2 356204269 433740937.7 336606413.2 464380451.5 419447864.3 499905690.8 326890661.5 456409049.6 OXALATE 477826840.1 845188555.8 807322013.8 618944192.1 1020497774 801922565.4 861583206.7 792600880.6 720700843.8 435514884.7 971703447 492626387 989890781 946069129.2 968466203.6 1272732824 1045409904 1023067943 1032710662 1103610127 1120137784 651670561.3 601094791.4 586622066.6 1068183628 651491867.9 1106706007 palmitate 2188299379 1651692146 1238992520 1731746922 3167207579 1813711311 1069483620 8295306603 4596153563 1401143353 974611193.8 3465110355 823321820 3225682710 2630894081 1084046421 973351534.7 4054236043 1494806597 2050910657 3244191835 3397763324 4230559574 3505766488 1885834710 2031601522 2160062690 Pantothenate 832823234.5 832136908.1 862961816 804038506.9 753860637.2 760161510.2 751077249.4 759445591.5 768836632.6 872720942.7 853397625.5 835942081.1 827327263 835505603.3 702883056 973978467.8 1012580337 1040685811 1027263709 1045378308 979319082.1 1024645537 1035307894 979513903.8 1040851976 1100826427 1019904969 phosphoenolpyruvate 15051872.21 14082776.89 14203262.39 9967248.649 9894016.698 8960365.873 9774400.443 9769331.159 11518416.68 3422296.564 2901334.959 4170593.312 4803121.1 5049601.84 2291887.094 211206.6498 190565.1713 209680.994 177337.998 180986.8629 219818.6582 158220.9922 123359.3899 183475.8935 175301.3491 156747.3534 189712.0811 proline 2476571825 2583169359 2547897314 1881360104 2526410802 2318435208 2172715821 2458772978 2353786288 2619665597 2535789887 1867976981 2693294068 2155409222 2129683998 2959500730 2886611554 2970852771 2723987955 2299818575 2623262979 2177489729 2973930918 2775301474 2797045516 2217172335 2374691280 pyruvate 270975137.8 307292268 226400934.5 621599162.3 657041132.6 657156000.6 618558211.4 654922265.8 640607760.7 544460414.8 459851127.9 633846453.3 503218770 463006367.8 552903866 58859994.11 48358815.97 45727803.11 40897994.78 47662456.37 51974004.31 19501744.98 13372989.83 22309696.9 40960102.91 18326588.8 46999419.78 quinolinic_acid 21247069.79 24011258.24 26422181.85 20869046.99 24139762.7 22772770.53 24299301.98 22108981.27 19957770.23 19329941.39 26848436.77 21928435.51 27846543.7 27965333.82 35376302.34 33847526.36 31960098.17 30833241.13 33754334.04 36252014.67 33094340.27 26741726.55 24796737.97 25792230.9 32280423.7 26786596.97 31177373.86 Ribose.1.phosphate 9537479.84 9437017.4 9523014.271 6038354.195 5522558.592 5937230.645 6040714.294 5436460.839 6161061.394 5786993.754 5773488.651 6234001.6 5407496.53 5863204.871 4249458.099 6452579.514 6392592.586 6554073.569 7038188.127 6017551.239 6051563.576 6453504.092 7447763.01 5971749.318 7611949.997 6958518.82 6517109.955 Sedoheptulose.7.phosphate 12906812.14 12241854.89 11995981.59 12384542.17 10469974.79 11888483.82 11902652.15 11517914.78 11893268.18 14615074.37 14142311.74 14983053.15 14418899.8 14402550.9 12416250.79 472279.572 439522.3347 486219.7023 420306.5746 444206.9667 484455.7259 477557.3393 477477.409 509601.0698 449957.4055 441859.9113 451907.6187 sorbitol 754584599.5 786585064.5 759949931.6 687897625.9 689034834.4 678979722.5 699603509.9 688922452.2 691140527.2 768063731.9 773460033.3 740114384.9 768415928 714331372.2 649100677.2 859972398 879357342.1 926395376.8 873685553.6 894499747 862699118.5 906017619.6 924034971.8 885584584.4 907424425.9 935058068.2 903079131.5 succinate 368179478.2 384621670.6 371937666.2 333287533.9 339779763.6 330730151.1 328719299.1 323058672.6 322461836 397560984 386801678.2 370202548.6 386917099 359259108.6 354255930.7 481447451.5 510434362.4 497202464.2 481229215.8 483916490.4 492154890.3 469237009.9 559223771 537349847.6 477071833.6 503557923.3 498351389.8 TARTRATE 23964019.17 23204348.88 23716299.27 21568999.5 20216170.52 20740933.9 19661400.76 19939267.03 20293202.11 22764725.87 23113719.51 24575946.39 21642955.6 23221874.21 19162052.34 27728420.05 27544453.4 27528926.29 27358978.29 29243950.21 27743293.72 34403430.04 31940144.1 28382570.93 30096904 32961610.01 31088796.35 THREITOL.ERYTHRITOL 34004279.73 35308137.4 34684880 27110254.97 32383563.69 31117009.5 32005703.94 31233962.06 29457544.52 34484524.82 34716570.83 30191333.61 33164776.3 28911130.28 22183445.76 38543433.65 37593318.33 39806913.44 39345782.75 35142219.33 36408519.63 34076120.51 41302514.84 37901098.42 39968342.51 32466515.94 35180852.32 TRIGONELLINE 28092591.78 22303690.91 24778305.96 16312121.11 19553027.61 16956808.12 22293921 18432913.53 19380438.14 66456390.14 47318517.14 54433221.72 51977822.3 43941592.81 26507825.36 78576273.51 79826138.16 73890619.54 84578486.63 68976555.09 71060414.47 83585997.08 97600377.24 101049590.5 75833955.62 71096462.4 66223839.32 uracil 62937186.45 63098431.06 68242380.11 67948077.55 71428259.14 76474362.09 73495631.21 71349748.64 73418359.89 113662616.3 111181926.3 103174603.9 105871405 99776545.54 100245645.5 101026318.6 103456469.6 109254320.7 100668563.4 102778100.3 98829166.07 97447274.98 107489615.2 96159378.75 110373456.8 102035429 105209403.8 uric.acid 58949754.77 56810124.87 57347772.92 59921154.62 55250859.35 55379346.47 57097000.88 49457871.78 55514579.58 60984996.66 64610301.77 60174572.37 62755433.6 60335698.31 70386908.46 50676775.93 50160953.27 47341602.43 49792238.87 53236818.59 45540477.4 55797557.18 54572543.69 52409302.62 49057443.09 59528640.96 57712656.16 uridine 125533331.4 127185307.4 132520649.2 88792557.11 108021248.3 98227076.48 102041245.2 94125606.94 95598863.87 99395998.69 100348547.5 78833510.98 107157641 86800050.9 96068410.14 93202698.67 95863278.9 93494005.77 89784980.37 80132713.17 92578082.68 73240917.25 96725112.03 88919292.55 88980071.08 77038747.02 89478540.41 valine 3155291261 3154676161 3234425932 2097359942 2817178233 2683884866 2709368553 2695481970 2702416473 3163745479 2998276057 2533946000 3125998140 2584543480 2817321520 3682923402 3752716139 3646889058 3649893863 2861645025 3290220919 2948233110 3667095517 3490808621 3635871109 2822122010 3270021852 xanthine 490320820.9 461620189.8 482583055.2 496778264.9 506077083.6 500604815.2 508631684.4 515340592.4 498904653.6 490265514.8 521381677.9 545488470.4 539453988 563185375.5 656638021.6 335038056.1 316830011.8 352095452 355896618.7 346919096.1 338344118.8 354949868.7 332206558.4 343084187.6 325333058.9 341821562 327934708.1 1.METHYLADENOSINE 28815228.74 28077791.92 29629468.33 42348286.72 38822992.56 41776101.71 40353699.86 39877060.7 41197524.3 36831465.94 35526010.33 37863224.06 35804369.8 36252867.51 43596821.43 8749023.462 9761892.097 8408430.588 10080492.83 9234399.328 9751497.671 10129737.4 8295188.769 9112276.813 10455400.67 9747217.736 9560615.944 3.METHYLHISTAMINE 18296589.74 19502013.72 18496601.56 19917743.81 20075860.91 17654817.98 9444020.778 20801045.87 16402555.85 18320548.94 18053633.06 13662901.37 20754807.3 20088990.37 22374779.94 27667121.39 26770778.88 33002569.89 22683838.64 26008353.77 6431117.224 23411451.93 32552838.03 31090887.94 20754076.27 29355147.81 30449425.12 4.GUANIDINOBUTANOATE 304958982.2 281015477.7 308784008.5 299403507.1 294040293.7 287631035.9 301804015.4 296688214 291778956.2 302191428.4 295547736.7 316614977 318583192 308181724 402477697.6 368045788.1 377210052.1 398793306.3 356146550.9 405552840 410915702.4 404407064.4 411472525 391208695.7 380080951.8 423569841.4 385864988 acetylaspartate 572263.2966 2406037.856 3153851.724 21552680.62 13326316.44 14621169.29 16157854.45 14800317.04 15334300.99 762021.7306 9479199.508 865593.3696 7977123.84 8570000.815 7261549.878 667396.9361 705136.9278 1055287.936 644210.8218 714888.2973 196854.0342 2470955.575 1672622.7 1565590.86 631642.7648 773287.01 852754.803 alanine 730152023.1 721513634.9 775895185.3 938925298 979343160.5 950785684 1024269911 944790118.9 952678606.9 837142374.1 814248786.3 791166083 820122436 775123820.8 1095619863 702373456.7 741355191.8 718059295.1 756744544.1 710443956.1 757646509.1 735742506.2 776420506.7 708664560.2 789148453.1 730536194 760218781.4 amidoadipate.1 208806659.7 234615182.8 273777630 171750971.3 222590275.8 188978515.1 227279517.9 193895942.2 158144273.3 226153286.5 259036786.5 200056618.2 302897456 258638638.6 322345978.4 433812782 250235221.1 307816227.6 385060155.7 391504006.1 235220971.4 253386231.7 192290833.9 262276803.6 312904672.1 165559993.3 221639596.1 beta.alanine 84338279.45 85382444.26 78797384.08 70543755.87 98297758.97 88555538.45 88696148.11 89994974.08 91132289.59 87817641.66 84862389.64 74804559.52 88566607.3 78094866.42 87934707.61 63073464.93 85083695.51 83782588.56 83712573.4 80325817.49 82429197.98 80483113.96 80007949.86 83287045.88 79934911.87 65715052.34 72582578.29 biotin.1 112224666.6 101520485.3 97255253.7 109054289.5 85421931.68 100670546.7 95895740.09 98630260.12 78536010.3 107230141.4 105843913.1 111788379.1 114782770 104546716.8 109756009.7 105141407.3 121226455 127121486.6 121275454.1 135917959.6 118525601.7 139700306.4 126045114.7 136174921 124313093.3 127119923.2 111414813.7 Butyrylcarnitine 631683471.3 640771561 633457876 566885220.8 554508237.3 512735763.5 537484461.7 555403487.1 572149927.2 669217995.7 612275453.4 592246872.2 636670980 599668286.8 572157157.8 747194293.4 871747933.2 799801072.4 800959021.6 808217818.1 839322200.2 730921809.3 840147394.3 808946779.8 823462301.9 809183106.5 829471144.5 C5.Carnitines 224806132.2 225381355.2 232457960.8 228109029.2 223064464.5 213654663.9 219795371.5 227060384.3 214938866.2 247503275.1 245015427.1 230994881.8 257407510 238528563.1 218400340.6 266520659.3 300586383.1 296319875.6 285648791.5 278910185.7 291451866.7 259592082.3 296841137.6 283526175.9 287250154.1 285144128.9 288887861.5 carnitine 4944535239 4637090703 4919208647 4487798484 4537651570 4023135429 4332021044 4403066700 4104111768 4661756341 4469781404 4420128888 5153537636 4701138748 4469311552 5973697310 6103486729 6369040390 5801688928 5975818236 6216731468 5378994851 6444842990 6308922530 5735538588 6497660864 6025187177 cystathionine 8420145.637 7911999.505 8168177.352 7881635.704 7268858.171 7246934.456 8074269.392 7686448.105 7354820.157 8458790.503 8158979.244 8788823.957 7651978.37 7601482.028 7114161.121 9169931.185 9733257.01 10093329.53 10093301.01 10088316.45 9715746.447 10048991.87 9227626.651 10301536.36 10712966.53 11084038.43 9156543.931 DEOXYADENOSINE 234300359.9 60736184.37 69179763.5 64653461.44 50358150.09 57305028.79 48276490.98 59595189.59 63089368.99 156431367.8 49350273.44 177449623.3 45880645.8 58171569.2 39678517.54 71457131.07 87875600.39 70541025.37 64230483.98 75602725.85 75332558.26 283089383.1 211163916.9 320116090.4 85529269.98 104255186.1 81304191.52 DEOXYCARNITINE 339982669 324189297 347473020.7 332102056.9 328891783.9 289980185.1 318847338.9 332261277.6 290209300.6 323686291.4 308620119 297611294 370536420 328087535 306580604.8 407699079.4 416913315.7 429182142.2 383100178.3 388879002.8 415804030.8 348941003.3 445111413.9 424232529.3 379291988.7 435263043.3 415094183.9 DEOXYCYTIDINE 8711872.555 10377621.47 9677141.092 14832424.21 13467655.1 16506355.04 15802209.42 14678666.82 18586007.53 17103316.26 17425366.57 18600989.73 12837154.7 21401166.54 18959674.44 43885996.76 43476573.77 44466207.56 41538677.14 43775686.33 42719509.43 47932895.71 40734069.51 42168870.05 44618680.3 45517373.81 39937276.17 GALACTOSAMINE 38814946.53 116798307 117459546.2 64788892.82 148664103.7 95266003.33 116242100.9 87493794.82 61357682.1 88694205.19 169309684.2 35401912.63 138530404 114768304.2 143612295.8 258457342 130297906.2 141990805 148166551.7 182501993.6 183127480.2 58985258.46 69538119.33 71904453.77 146782149.7 58290347.2 152872486 GLUCOSAMINE.6.PHOSPHATE 1889523.421 1883257.518 1271433.117 1980279.53 2052962.503 1999103.495 1842574.84 2054651.808 2334356.231 2086915.312 1975052.781 2153427.811 1918830.65 2114311.035 1680603.082 1362852.547 1465861.205 1666970.514 1522241.391 1990400.876 1786993.892 684621.0326 1546684.253 1390079.808 1468102.641 1531629.377 1469916.51 glutamate.1 28699373.88 17762597.67 20952021.67 14037312.28 12852273.83 15158533.5 14965727.59 16795917.52 19835557.94 29921628.2 18819249.55 29889237.38 19015324.4 18840751.64 24059527.45 25615945.48 28433655.17 16153611.21 26319075.03 23511598.47 16995891.64 39458581.97 32013541.76 37268161.82 28792815.52 33005262.42 22634129.84 Glycerophosphocholine.2 3607329.706 17331113.93 19920633.94 15520912.65 13856278.78 19941960.37 13716925.87 19600079.08 10329904.74 3980837.684 12884193.5 5410713.259 16300648 16494549.69 41146576.11 18752128.39 25493057.54 5767623.097 23292326.69 21075548.01 25987857.84 6176475.021 5799603.511 3138420.422 25812980.38 12430396.33 16513064.74 guanidinoacetate 116193368.2 107521915.6 112716998.4 102276903.2 95262886.07 94775359.14 94962574.54 97263141.45 92963642.88 105610691.7 104862891.1 114453587 102862484 102376085.3 110010802.9 120640068 140012764.1 136841547.7 132077203.4 136000757.2 138377891.9 146401726.6 144905360.4 145945628.8 133706983.2 146555102.1 132781801.4 GUANIDINOSUCCINATE 34466802.57 31298912.47 34249465.89 30589784.59 28701782.1 29882182.7 30191124.54 29167069.5 27421051.74 35006443.72 34017296.93 37223376.52 34465618.5 33241173.79 35421209.52 36934996.92 41391860.96 42624574.07 42067320.08 43907241.74 43340366.24 45833366.47 44413491.78 44595507.57 40399663.85 44988762.96 40205040.24 guanine 57127468.96 51361960.69 50836557.62 99690711.68 83862597.88 86203080.92 86065777.81 86872018.77 90087350.16 40754069.64 39729746.81 48407389.2 36343138.8 42892095.07 39920642.85 367029.8808 354657.3707 359006.3148 360975.9868 371604.8248 382800.0861 359105.4417 346156.746 376860.692 353050.3736 391105.7037 400775.8668 homocitrulline 35053264.99 37104643.75 35505010.58 35732670.71 35439061.39 35284124.8 34423991.4 31417907.52 33211256.6 37953403.45 43468634.61 40789213.2 33391568.2 42293642.5 46163566.12 40991251.24 42385626.98 43455481.72 41088033.6 43930768.11 43420006.53 43888744.47 40405134.25 41115966.45 44119534.16 45450622 42667311.18 hydroxyproline.aminolevulinate 11749335821 12447706885 12755629140 11549427737 10766283887 10921400265 11716762565 10412753226 11199448488 12464244734 12055418245 11846402093 11535000000 11268105972 11214220271 13603315865 14802655492 14348052480 15120289113 15277386313 14487072122 15524608147 15316692348 14309437625 15658821011 15646082194 15230542083 hydroxyproline_gammaALA 65176658.42 61323623.53 58413877.09 54938452.63 49498621.7 49697325.3 54321737.81 49570539.97 50554401.66 61726086.26 58931635.08 69653355.97 60226390.5 61980346.75 69942133.35 62939863.26 72198263.04 68659487.83 73131843.52 74009918.88 73661759.25 89367139 70496064.53 77206677.28 70932968.77 78231483.7 66069724.37 kynurenine 107449379.1 129612270 123835255.8 129627545.8 116772230 124349758.9 119839177.2 121234969.3 115656558.4 116267854.6 129474509.6 131363968.2 126846871 140150223.8 147261732.7 131551493.1 140803565.1 131105553.5 131812428.3 141093264.3 139845410.1 131682139.8 118100423.2 98631525.36 132353448.5 132670937.5 131637272.2 LEUCINE 19854703994 19852459395 19520574672 17238384634 17084149765 17157116734 16456490752 17057992733 16428762869 19922091311 19402635654 19718664759 20016000000 19883467318 23406017629 22836201700 24490541052 24541673035 24071866403 24302612783 25369225232 25403538962 24193414512 26025021754 23921869263 26149788980 23780826460 methylthioadenosine 16202052.3 15537617.05 15990026.33 19619850.46 14570746.43 17525659.99 17247044.69 17587530.73 20505262.26 20806319.62 17010790.74 21530592.72 18126812.8 22083245.31 21231535.92 1237071.066 769614.7486 1646667.615 860486.0176 1343987.6 737217.1056 1986382.534 1860765.187 1668245.847 983326.4694 1880899.533 1065427.084 N.ACETYLGALACTOSAMINE 16643727.43 19421871.3 18523106.48 18231829.45 17762928.19 17355805.67 16588059.58 16868693.76 6943320.167 15187406.86 18671405.73 18469878.81 17896413.8 22008975.17 9268648.481 19779341.14 22264779.75 20613280.62 19446293.26 22117058.05 24683865.13 21049930.2 22844918.4 20044688.3 25540762 13700108.36 23555109.58 N.METHYLASPARTATE 16095542.97 18676085.56 8117451.846 14335547.24 23036043.69 18524359.99 11953631.09 21866859.61 12017861.64 8415222.19 19299671.14 11209355.06 20245224.1 14967238.49 18498333.73 29873459.54 20235653.18 28242462.69 21620343.23 23640735.6 24654510.81 14971877.7 16374780.12 17054382.43 16865956.83 28267730.74 24473079.52 N.METHYLGLUTAMATE 20546925.59 26331155.25 39439455.56 14941426.14 47259291.03 35398607.37 40589338.4 28346267.04 24188969.87 20454957.4 59963542.35 24332089.57 45154865 41635648.84 66487328.71 88498235.98 36146000.31 36664176.95 54400655.63 65206546.21 51867580.91 26639124.69 14809007.37 20343213.9 40899335.78 34439238.34 37134866.98 O.SUCCINYL.HOMOSERINE 12270718.29 9183881.612 7868258.631 7593064.265 7944822.747 7047294.88 6797524.466 8531606.544 7350261.367 9409278.058 8486532.828 12812196.21 9431174.84 9516611.128 10500235.19 9655408.497 11424507.74 11362205.56 10534942.98 9989673.612 10277553.26 15832033.37 13286938.45 15324385.36 11624358.44 12092650.92 9323071.38 OXOPROLINE 159353537.6 156886347 140533320.2 149477187.9 134709798.6 145466648.7 120257225.8 173890898.1 124148449.8 145782677.5 146930003.5 209170334.4 180199668 196619433 18895609.46 201197384.1 203462875.7 210752394.1 198776965.8 205640093.6 241474514.7 264746637.9 213461320.7 247958498 171839819.5 221753819.5 194318961.9 PANTOTHENATE 827312018.4 844681914.6 805737978.9 767041465.8 697939037.2 617192866.6 796480655.4 735457123.2 818661358.9 819922196.8 839532184.4 808115712.1 715647461 903157287.5 786009526.8 939546320.3 1045506133 1014749381 984868010.4 1064824480 1050211792 1036772204 1011202484 977529895.3 1091734404 1064111620 1030095688 phosphocholine 709692711.6 711998745.7 718549148 1710696701 1488201303 1520440568 1603051377 1474908593 1427974590 784751583.7 783895809.8 784055510.6 724393958 775416228.5 520915193.6 84625637.29 105694683.7 308116417.4 110658986.4 130039457.9 95760575.31 101313601.1 110057706.1 99526919.69 102720359.1 122530916.6 106843805 phosphocholine.tail 8689343.743 7995693.403 7070078.858 20231270.26 19290899.33 16209305.64 16523991.72 19005504.38 14787508.47 7793009.271 8498590.017 9524929.41 8949011.28 8992322.717 5533532.374 974747.3834 1080422.067 2108573.667 761262.7987 980690.5729 1091718.612 794703.1802 762569.3533 852807.7087 831487.1911 1318280.23 1438954.558 Pipecolate 176840635.6 165095492.6 171773583.5 166393223.4 146273372.6 151901511.9 152494906 170339384.9 155634091.5 178274935 166844946.9 199342342.4 169268915 184144288.4 185427551.4 194350041.2 205844257.8 211593259.9 212681134.5 214364320.2 222110972.8 220981905.9 212526868.2 227510787 204035358.8 227832861 206218774.7 propionylcarnitine 586093884.5 593631087.2 600998388.9 758621374.7 721775727.5 679782768.8 705369695.7 710338782.4 680560543.4 662345505.4 645234934.8 633474245.8 673001528 638052981.7 666034772.9 695753512 753472088.3 731459916.6 713315086.6 732703990.4 752380183.3 704653621.9 724568581.1 773489732.4 745725408.4 773731530.8 738330259.1 S.Adenosyl.L.methionine 3639382.198 4045861.725 4277110.58 3976928.696 3314228.265 3229702.189 4053304.444 3690900.846 3725506.918 2496573.975 603003.4746 2210656.071 2361038.43 2226825.317 1311194.147 559424.0881 654337.7695 640500.0126 695332.1103 720448.9919 671584.1896 661790.8691 692824.9806 591096.7033 748870.7638 666069.6227 639107.4977 sarcosine_unc 53483866.65 51138128.2 49686536.63 44421664.33 43018218.76 43791455.1 44601200.78 44297523.34 42084904.01 51145749.29 50844073.44 53745157.49 50091059.6 47921337.59 59672267.21 59375178.54 63364996.99 60438712.35 61436442.19 62264760.85 64547374.8 64851716.59 63066365.54 66275604 64773437.47 68110437.2 58508100.92 STACHYOSE 2287274.632 2293803.954 2058161.068 1621607.176 1122335.207 1661939.929 1991717.205 1512029.132 1539647.852 2412770.039 2588667.379 2241882.098 2019115.78 2478100.771 2139916.718 2405065.378 2354379.712 2060987.672 2705725.934 2282571.399 2677559.738 3255255.414 2792736.759 2968102.242 2709417.783 3118741.879 2916925.039 thymidine 106102980.9 1950143931 1312812052 1270891925 1320908878 1688282942 1497205255 1902296766 1328307192 140684670.4 1312108828 96257058.14 1483426658 1313034979 1065770799 1578740379 2258136350 1501320729 1375114801 1117566875 1515714472 170221324 251808152.2 107177061.9 1584116191 392741670.4 1450427652 trans.urocanate 47453519.45 23024033.07 31089608.23 23371894.26 20406048.02 33715907.2 24877678.09 27805131.88 23790807.09 20399049.01 27435534.63 36783495.86 25775335.6 35412248.85 14278167.07 35568327.81 37674073.19 35343301.54 45068261.92 38555345.24 44477848.07 45171630.1 26368319.76 51868311.82 34737862.16 27118373.84 64668692.61 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time quantified m/z PubChem KEGG HMDB Compound Formula CDP 11.84 402.0109 6132 C00112 HMDB0001546 C9H15N3O11P2 CMP 10.6 322.0446 6131 C00055 HMDB0000095 C9H14N3O8P D.MANNOSAMINE 8.71 180.086651 C03570 C6H13NO5 DEOXYURIDINE 3.7 227.0673445 13712 C00526 HMDB0000012 C9H12N2O5 Glucose.6.phosphate 11.28 259.0224 5958 C00092 HMDB0001401 C6H13O9P Glycerophosphocholine 8.75 258.1101 C8H20NO6P Methionine.sulfoxide 7.98 166.0531 C5H11NO3S N.acetyllysine 7.58 189.12337 C8H16N2O3 Pyridoxal 3.76 168.065 C8H9NO3 Pyridoxine 3.64 170.081 C8H11NO3 Riboflavin 3.49 377.116 C17H20N4O6 3.METHYL.L.HISTIDINE 7.77 170.092407 C01152 HMDB0000479 C7H11N3O2 3.phosphoglycerate 11.26 184.9857 C3H7O7P 4.PYRIDOXATE 2.31 184.060435 C00847 HMDB0000017 C8H9NO4 acetylcarnitine 5.56 204.123 C9H17NO4 amidoadipate 10.06 162.076 C6H11NO4 anserine 8.61 241.1295 C10H16N4O3 arginine 14.23 175.119 6322 C00062 HMDB0000517 C6H14N4O2 argininosuccinate 11.47 291.1299 C10H18N4O6 asparagine 9.32 133.0608 C4H8N2O3 aspartate 9.93 132.0302 5960 C00049 HMDB0000191 C4H7NO4 asymmetric.dimethylarginine..ADMA. 11.75 203.151 123831 C03626 HMDB0001539 C8H18N4O2 biotin 4.49 245.095 C10H16N2O3S carnosine 9.44 227.1139 C9H14N4O3 citrulline 9.73 176.103 C6H13N3O3 creatine 8.78 132.0768 C4H9N3O2 cystine 10.4 241.0311 67678 C00491 HMDB0000192 C6H12N2O4S2 cytidine 6.4 244.0928 6253 C00475 HMDB0000089 C9H13N3O5 cytosine_unc 5.88 112.0505 C4H5N3O folic_acid 11.4 442.147 6037 C00504 HMDB0000121 C19H19N7O6 glutamate 9.78 146.0459 33032 C00025 HMDB0000148 C5H9NO4 glutamine 9.15 147.0764 5961 C00064 HMDB0000641 C5H10N2O3 glycine 9.74 76.0393 750 C00037 HMDB0000123 C2H5NO2 isoleucine 6.18 132.1019 6306 C00407 HMDB0000172 C6H13NO2 lysine 13.89 147.1128 5962 C00047 HMDB0000182 C6H14N2O2 methionine 6.32 150.0583 6137 C00073 HMDB0000696 C5H11NO2S niacinamide 3.03 123.0553 936 C00153 HMDB0001406 C6H6N2O phenylalanine 4.9 164.0717 6140 C00079 HMDB0000159 C9H11NO2 serine 9.69 106.0499 5951 C00065 HMDB0000187 C3H7NO3 threonine 8.81 120.0655 6288 C00188 HMDB0000167 C4H9NO3 tryptophan 6.36 205.0972 9060 C00525 HMDB0013609 C11H12N2O2 tyrosine 7.68 182.0812 6057 C00082 HMDB0000158 C9H11NO3 1.METHYL.L.HISTIDINE 7.24 170.0924036 92105 C01152 HMDB0000001 C7H11N3O2 2.hydroxybutyric_acid 4.1 103.0401 C4H8O3 2.hydroxyglutarate 10.2 147.0299 C5H8O5 2.oxobutyric_acid 3.73 101.0244 C4H6O3 3.DEHYDROSHIKIMATE 7.78 171.0298964 439774 C02637 YMDB0000390 C7H8O5 3.hydroxy.iso.butyric_acid 5.5 103.0401 C4H8O3 3.methyl.2.oxopentanoic_acid 2.49 129.0557 C6H10O3 4.ACETAMIDOBUTANOATE 5.05 146.0811702 C02946 HMDB0003681 C6H11NO3 ADENOSINE.DIPHOSPHATE.RIBOSE 9.9 560.07895 C00301 HMDB0001178 C15H23N5O14P2 Alpha.Ketoglutarate 10.57 145.0143 C5H6O5 anthranilic_acid 4 136.0404 C7H7NO2 ascorbate 9.56 175.0248 C6H8O6 creatinine 4.86 114.0662 588 C00791 HMDB0000562 C4H7N3O dCytidine 5.15 228.098 C9H13N3O4 formyl_methionine 3.3 176.0387 C6H11NO3S FRUCTOSE.6.PHOSPHATE.glucose.1.phosphate 10.86 259.022442 C6H13O9P fumarate 10.74 115.0037 444972 C00122 HMDB0000134 C4H4O4 GALACTARATE 11.72 209.0302903 C6H10O8 gamma.aminobutyric_acid 9.43 104.071 C4H9NO2 GLUCONATE 9.37 195.0510257 10690 C00257 HMDB0000625 C6H12O7 glucose 9.04 179.0561 C6H12O6 glycerate 7.46 105.0193 C3H6O4 Glycerol.3.Phosphate 9.86 173.021 C3H9O6P histidine 8.94 156.0768 6274 C00135 HMDB0000177 C6H9N3O2 hypoxanthine 5.5 137.0458 790 C00262 HMDB0000157 C5H4N4O IMP 10.43 349.054 8582 C00130 HMDB0000175 C10H13N4O8P indolelactate 3.85 206.081 C11H11NO3 INDOXYL.SULFATE 4.15 212.002301 C08481 HMDB0000682 C8H7NO4S Itaconic.Acid 10.1 129.0193 811 C00490 HMDB0002092 C5H6O4 Kynurenic.Acid 3.2 190.0499 C10H7NO3 leucine 5.58 132.1019 6106 C00123 HMDB0000687 C6H13NO2 malate 10.81 133.0143 C4H6O5 mannose.tagatose 8.4 179.056 C6H12O6 myo.inositol 10.8 179.056 C00137 HMDB0000211 C6H12O6 N.acetylmethionine 3 192.0689 C7H13NO3S N.acetylphenylalanine 2.34 208.0968 C11H13NO3 ornithine 12.58 133.0972 C5H12N2O2 OXALATE 12.04 88.98803155 971 C00209 HMDB0002329 C2H2O4 palmitate 2.05 255.233 C5H12N2O2 Pantothenate 5.3 220.118 C9H17NO5 phosphoenolpyruvate 11.8 166.9751 C3H5O6P proline 7.33 116.0706 145742 C00148 HMDB0000162 C5H9NO2 pyruvate 4.2 87.0088 1060 C00022 HMDB0000243 C3H4O3 quinolinic_acid 10.38 166.01458 C7H5NO4 Ribose.1.phosphate 10.37 229.0119 C5H11O8P Sedoheptulose.7.phosphate 11.04 289.033 C7H15O10P sorbitol 8.2 181.0718 C6H14O6 succinate 10.19 117.0193 C4H6O4 TARTRATE 11.66 149.0091609 439655 C02107 HMDB0029878 C4H6O6 THREITOL.ERYTHRITOL 6.75 121.050633 C4H10O4 TRIGONELLINE 6.53 138.054955 C01004 HMDB0000875 C7H7NO2 uracil 4.15 111.02 C4H4N2O2 uric.acid 7.97 167.0211 C5H4N4O3 uridine 4.81 243.0623 6029 C00299 HMDB0000296 C9H12N2O6 valine 7.2 118.0863 6287 C00183 HMDB0000883 C5H11NO2 xanthine 7.15 151.0262 1188 C00385 HMDB0000292 C5H4N4O2 1.METHYLADENOSINE 3.21 282.119681 C02494 HMDB0003331 C11H15N5O4 3.METHYLHISTAMINE 8.33 126.102574 CSID62725 HMDB0001861 C6H11N3 4.GUANIDINOBUTANOATE 9.32 146.0924036 500 C01035 HMDB0003464 C5H11N3O2 acetylaspartate 9.9 176.055 C6H9NO5 alanine 9.02 90.055 5950 C00041 HMDB0000161 C3H7NO2 amidoadipate.1 10.06 162.076 C6H11NO4 beta.alanine 9.45 90.055 C3H7NO2 biotin.1 4.49 245.095 C10H16N2O3S Butyrylcarnitine 3.54 232.1543 439829 C02862 HMDB0002013 C11H21NO4 C5.Carnitines 3.26 246.17 C12H23NO4 carnitine 7.68 162.1125 10917 C00318 HMDB0000062 C7H15NO3 cystathionine 10.91 223.0747 C7H14N2O4S DEOXYADENOSINE 3.41 252.1091163 13730 C00559 HMDB0000101 C10H13N5O3 DEOXYCARNITINE 8.05 146.117557 725 C01181 HMDB0001161 C7H15NO2 DEOXYCYTIDINE 5.49 228.0978829 13711 C00881 HMDB0000014 C9H13N3O4 GALACTOSAMINE 8.98 180.086651 C02262 C6H13NO5 GLUCOSAMINE.6.PHOSPHATE 10.9 258.038426 C00352 E HMDB0001254 C6H14NO8P glutamate.1 9.78 146.0459 C5H9NO4 Glycerophosphocholine.2 guanidinoacetate 9.6 118.0611 C3H7N3O2 GUANIDINOSUCCINATE 10.32 176.066583 C03139 HMDB0003157 C5H9N3O4 guanine 6.9 152.0567 C5H5N5O homocitrulline 9.4 190.119 C7H15N3O3 hydroxyproline.aminolevulinate hydroxyproline_gammaALA 8.9 130.05097 C5H9NO3 kynurenine 5.26 209.0921 C10H12N2O3 LEUCINE 5.78 132.101906 C6H13NO2 methylthioadenosine 2.72 298.0968 C11H15N5O3S N.ACETYLGALACTOSAMINE 6.67 222.0972142 24890693 C01074 HMDB0000212 C8H15NO6 N.METHYLASPARTATE 8.74 148.0604348 22880 C12269 HMDB0002393 C5H9NO4 N.METHYLGLUTAMATE 8.48 162.076086 C01046 HMDB0062660 C6H11NO4 O.SUCCINYL.HOMOSERINE 8.94 220.081564 C01118 YMDB0000917 C8H13NO6 OXOPROLINE 6.4 128.035316 C01879 HMDB0000267 C5H7NO3 PANTOTHENATE 5.3 220.118 C9H17NO5 phosphocholine 10.17 184.0733 C5H14NO4P phosphocholine.tail Pipecolate 6.8 130.0863 C6H11NO2 propionylcarnitine 4.74 218.1387 107738 C03017 HMDB0000824 C10H19NO4 S.Adenosyl.L.methionine 9.94 399.1445 C15H22N6O5S sarcosine_unc 8.48 90.055 C3H7NO2 STACHYOSE 11.67 665.214581 C01613 HMDB0003553 C24H42O21 thymidine 3.06 241.08299 5789 C00214 HMDB0000273 C10H14N2O5 trans.urocanate 6.53 139.05 C6H6N2O2 METABOLITES_END #END