#METABOLOMICS WORKBENCH oryamush_20250114_103237 DATATRACK_ID:5526 STUDY_ID:ST003779 ANALYSIS_ID:AN006207 PROJECT_ID:PR002357 VERSION 1 CREATED_ON March 7, 2025, 8:48 am #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 MGH PR:DEPARTMENT KF-CCR 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 - Intracellular metabolomics of B7.H3 human CAR-T cells ST:STUDY_TYPE Intracellular 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 intracellular metabolomics of B7.H3 ST:STUDY_SUMMARY human CAR-T cells. Results can be found in Fig. 4 and Fig. S7 in the paper ST:STUDY_SUMMARY Overcoming resistance to immunotherapy by targeting CD38 in human tumor explants ST:STUDY_SUMMARY (Revach et al.) 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 - OYR88 Sample source:Human CAR-T cells | Stimulation:acute Donor=d1; Group=acute donor 1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR88.raw SUBJECT_SAMPLE_FACTORS - OYR89 Sample source:Human CAR-T cells | Stimulation:acute Donor=d1; Group=acute donor 1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR89_20230704015504.raw SUBJECT_SAMPLE_FACTORS - OYR90 Sample source:Human CAR-T cells | Stimulation:acute Donor=d1; Group=acute donor 1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR90_20230704025636.raw SUBJECT_SAMPLE_FACTORS - OYR91 Sample source:Human CAR-T cells | Stimulation:chronic Donor=d1; Group=chronic d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR91_20230704022550.raw SUBJECT_SAMPLE_FACTORS - OYR92 Sample source:Human CAR-T cells | Stimulation:chronic Donor=d1; Group=chronic d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR92.raw SUBJECT_SAMPLE_FACTORS - OYR93 Sample source:Human CAR-T cells | Stimulation:chronic Donor=d1; Group=chronic d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR93_20230704060112.raw SUBJECT_SAMPLE_FACTORS - OYR94 Sample source:Human CAR-T cells | Stimulation:chronic+78c Donor=d1; Group=chronic+78c d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR94_20230704012418.raw SUBJECT_SAMPLE_FACTORS - OYR95 Sample source:Human CAR-T cells | Stimulation:chronic+78c Donor=d1; Group=chronic+78c d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR95_20230704053026.raw SUBJECT_SAMPLE_FACTORS - OYR96 Sample source:Human CAR-T cells | Stimulation:chronic+78c Donor=d1; Group=chronic+78c d1; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR96.raw SUBJECT_SAMPLE_FACTORS - OYR97 Sample source:Human CAR-T cells | Stimulation:chronic Donor=d2; Group=chronic d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR97_20230704035808.raw SUBJECT_SAMPLE_FACTORS - OYR98 Sample source:Human CAR-T cells | Stimulation:chronic Donor=d2; Group=chronic d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR98_20230704045940.raw SUBJECT_SAMPLE_FACTORS - OYR99 Sample source:Human CAR-T cells | Stimulation:chronic Donor=d2; Group=chronic d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR99.raw SUBJECT_SAMPLE_FACTORS - OYR100 Sample source:Human CAR-T cells | Stimulation:chronic+78c Donor=d2; Group=chronic+78c d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR100.raw SUBJECT_SAMPLE_FACTORS - OYR101 Sample source:Human CAR-T cells | Stimulation:chronic+78c Donor=d2; Group=chronic+78c d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR101_20230704032722.raw SUBJECT_SAMPLE_FACTORS - OYR102 Sample source:Human CAR-T cells | Stimulation:chronic+78c Donor=d2; Group=chronic+78c d2; RAW_FILE_NAME(Raw file name)=20230630_QEF1_HILIC_CellsMedia_OYR102.raw #COLLECTION CO:COLLECTION_SUMMARY Four million cultured CAR-T cells (donor 1-d1) or two million cultured CAR-T CO:COLLECTION_SUMMARY cells (donor 2-d2), in three technical replicates were collected, centrifuged, CO:COLLECTION_SUMMARY washed with 0.9% NaCl, and resuspended in 300 μL extraction buffer (80% CO:COLLECTION_SUMMARY Methanol, 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC-MS CO:COLLECTION_SUMMARY water, supplemented with isotopically-labeled amino acid standards [Cambridge CO:COLLECTION_SUMMARY Isotope Laboratories, MSK-A2-1.2], aminopterin, and reduced glutathione standard CO:COLLECTION_SUMMARY [Cambridge Isotope Laboratories, CNLM-6245-10]). CO:SAMPLE_TYPE T-cells #TREATMENT TR:TREATMENT_SUMMARY Acutely or chronically stimulated CAR-T cells or chronically stimulated +3 days TR:TREATMENT_SUMMARY treatment of CD38 inhibitor 1uM 78c (6391, Toris) of two different donors (d1 TR:TREATMENT_SUMMARY and d2) were analyzed. In vitro T cell chronic stimulation. For chronic TR:TREATMENT_SUMMARY stimulation assays B7-H3.CAR-T cells were activated with washed αCD3/αCD28 TR:TREATMENT_SUMMARY Dynabeads ® (ThermoFisher Scientific, 11161D), according to the manufacturer TR:TREATMENT_SUMMARY protocols, in a 1:1 ratio of beads to cells, or 3 μg anti-human CD3 and CD28 TR:TREATMENT_SUMMARY antibodies (Biolegend, 300438, 377604), 20 ng/mL of IL-2 (PeproTech, 200-02), TR:TREATMENT_SUMMARY 0.6 μg/mL aFAS neutralizing antibody (EMD Millipore, 05-338) and RPMI (Corning, TR:TREATMENT_SUMMARY 10-040-CV), supplemented with 10% FBS and 1% penicillin/streptomycin. After 3 TR:TREATMENT_SUMMARY days, the beads were removed using a magnet/antibodies were washed and cells TR:TREATMENT_SUMMARY were divided into acute and chronic conditions. Acute and chronic were cultured TR:TREATMENT_SUMMARY in the media above, and only the chronic got restimulated with 1:1 Dynabeads ® TR:TREATMENT_SUMMARY to T cells ratio or anti-human CD3 and CD28 antibodies. Media and beads were TR:TREATMENT_SUMMARY replaced every 2-4 days for a total of 10-14 days. Donor 1 conditions: acute TR:TREATMENT_SUMMARY stimulation, chronic stimulation, chronic+CD38i(78c) Donor 2 conditions: chronic TR:TREATMENT_SUMMARY stimulation, 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 extraction 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 OYR88 OYR89 OYR90 OYR91 OYR92 OYR93 OYR94 OYR95 OYR96 OYR97 OYR98 OYR99 OYR100 OYR101 OYR102 Factors Sample source:Human CAR-T cells | Stimulation:acute Sample source:Human CAR-T cells | Stimulation:acute Sample source:Human CAR-T cells | Stimulation:acute Sample source:Human CAR-T cells | Stimulation:chronic Sample source:Human CAR-T cells | Stimulation:chronic Sample source:Human CAR-T cells | Stimulation:chronic Sample source:Human CAR-T cells | Stimulation:chronic+78c Sample source:Human CAR-T cells | Stimulation:chronic+78c Sample source:Human CAR-T cells | Stimulation:chronic+78c Sample source:Human CAR-T cells | Stimulation:chronic Sample source:Human CAR-T cells | Stimulation:chronic Sample source:Human CAR-T cells | Stimulation:chronic Sample source:Human CAR-T cells | Stimulation:chronic+78c Sample source:Human CAR-T cells | Stimulation:chronic+78c Sample source:Human CAR-T cells | Stimulation:chronic+78c acetylaspartate 183156092.6 207367473.7 210383521.1 201860615.6 209166891.4 172686189.9 215228103.1 176819771.6 197170397.3 101128034.9 183148811.2 136063958.4 186560985.7 142574242.7 166352816.3 acetylcarnitine 2582632547 2801192372 2601084567 1601210012 1696160903 1544248347 1911225338 1357526289 1646209666 475913710.1 705134552.5 594208418.5 880737228.1 648570790 768701826.3 ADENOSINE.DIPHOSPHATE.RIBOSE 31465504.81 9880242.936 27286528.32 16980214.42 20702336.86 19109608.52 2155367.834 8085610.037 1249295.407 16256218.55 6284384.861 29012574.6 982738.0225 2943235.129 7977685.823 ADP 171190209 134446099.5 173455786.9 146639583.3 197116866.8 147284002.1 111507791.9 87848784.75 302548873.8 54846460.13 131867433.2 247563315.5 104952772.6 120044888 99074198.97 Alpha.Ketoglutarate 17910935.2 19095335.94 19650354.75 21345042.29 19948134.03 18909049.03 20403261.17 14742368.34 21785558.65 24541845.13 34293654.12 28556045.02 33574584.74 25662478.3 29241092.43 Alpha.Lipoic.Acid 10304975.68 10960613.5 10210105.28 12529621.31 10733252.99 11378161.12 13532699.39 6877210.44 13490413.77 13821202.89 26402446.01 18514657.66 20263882.91 15664693.85 16949885.11 AMP 77793596.01 48480321.97 65023443 75870037.83 78490158.25 78344685.69 66251180.5 64440552.69 142092167.6 33201519.56 46557962.4 166296665.7 35424477.68 48801148.22 38864628.17 arginine 5612888640 4775477460 5146003281 3135379295 4490739811 4782260437 3207816730 4824773399 2419123870 8433856816 3393596890 3347802008 3729076568 2344033603 5405312686 argininosuccinate 4725563.278 6832273.846 4560382.697 7491954.304 5859516.465 5333464.505 6089219.972 6158395.571 5365319.955 6023057.051 6437886.924 5667725.399 6925626.422 5198505.089 6412787.557 ascorbate 4181710236 4624471531 4501276236 5106968963 4850285919 4489955902 5038545332 2758243168 4610332986 6461606412 7734075510 6232984385 7061150136 5465982333 7796929338 asparagine 134082763.1 130808889.7 114320645 139914678.9 160687765.2 152878171.9 149415422.7 137773270.1 143433603 227900822.9 166200523.6 151328524.6 174958173.6 138354504.1 178927770 aspartate 199146336 209834275.6 203090284.7 263317664.1 278428585.7 240840787.1 282943943.9 263630442.8 250767787.9 240866260.4 318414804.1 254236821.5 326184754.1 275856139 308783497 asymmetric.dimethylarginine..ADMA. 61153358.36 55179466.82 51702783.15 34855899.18 46506082.18 50086679.58 36099104.69 51659089.86 29396769.99 68652612.72 25574111.69 24398530.78 28966439.88 31267340.8 40398600.22 ATP 350314757.9 467178618.8 415760590.8 484788842.1 490785281.2 437295587.2 534197266.8 433759716.2 501973525.8 227513548.2 325304770.7 182127101.7 392466845.1 247936862.7 358602019.5 betaine 5059345210 5587773226 4951651347 2086219547 2264024694 2042602538 2356636580 1909643723 2030642588 3339814771 4055766957 3649950489 4823816708 3341563591 4008834956 Butyrylcarnitine 32358004.34 32176697.1 29459929.28 38276946.99 38526618.25 37258904.04 39652483.23 36007929.58 36108735.19 55605888.28 63235683.17 50864729.16 69207642.03 51669529.36 63520527.19 C5.Carnitines 58929461.46 62880768.7 55848749.54 252071283.1 267752912.1 217197826.3 263517908.1 219999132.9 271863506.2 131935671.1 200832922.4 163080754.1 218020666.7 166001974.1 187959337 carnitine 4764555108 5716708489 5477282290 3066861592 2956235580 2723020868 3219010766 2648232213 3220860297 974347053.9 1465343341 1200258956 1773779609 1254987462 1622072652 carnosine 16573270.48 14522457.64 13523611.49 17582182.15 20612331.35 20877892.41 17865660.28 16652229.08 17635065.67 23363088.6 15640411.61 12106405.4 14739385.67 10675751.53 15317548.43 CDP 3733113.359 2580017.705 3505795.48 3777331.545 4467419.517 3005309.097 2783799.608 1893662.13 6938013.716 1244634.438 2528112.247 6479522.751 2337907.345 2639036.092 2030898.711 CDP.ETHANOLAMINE 16328252.59 20343552.79 19041192.76 12678942.95 13350436.09 11527711.26 14604304.21 11387347.82 14398021.75 3564235.336 6343145.932 5485002.959 6287181.866 5152423.829 5799115.631 citrulline 34422739.6 34072132.32 22410948.41 29298950.54 28645363.08 31408777.01 25397571.79 43939449.37 18174860.01 68409535.83 42275272.07 37977806.34 38116229.55 55081184.24 46991396.77 CMP 3145713.707 4152794.603 4380960.511 2214050.649 2610814.658 3528321.239 2949189.39 2567917.727 2971203.875 1109153.499 1642639.887 1243063.56 1251101.156 1193090.134 1281901.786 CTP 15322563.18 18409892.35 16723487.98 19274241.39 21924098.8 19805732.75 21621122.29 18098432.45 25156361.43 10921728.43 17940066.32 13183333.18 20677851.3 13108039.69 19346992.71 cystine 114508647.8 79300332.8 80872172.56 39477636.8 67436008.34 83873910.95 42646532.21 73982823.48 27763115.34 214126525.6 46425694.4 57154965.21 58716265.61 32496295.83 100744884.1 cytidine 20657773.47 17892597.21 19520798.07 18302606.19 17625556.49 22571338.2 16888338.58 30203171.33 14299861.93 23929351.27 13128600.81 13589497.61 15677873.74 13677824.28 27810177.09 D.GLUCURONOLACTONE 122660250.5 124661801.2 142073782.2 149946230.8 139577331.4 157917859.3 182102731.3 104502188.5 167725352.2 202166334.9 314378488.7 250868248.7 263861950.6 217765616 262010217.9 D.MANNOSAMINE.GALACTOSAMINE 79038115.88 61079449.2 71601744.67 50453413.26 68012117.91 77603796.22 59192870.19 55263536.84 72954525.43 530584833.1 2180437450 1614183883 1626148097 1327219094 2236608926 DEOXYADENOSINE 50222979.26 75507651.55 56199709.2 68264518.7 75690635.51 82450207.28 97883778.33 40076703.97 108740763.1 105847893 134704288.2 126118708.8 151793268.4 137079106.1 110038045.8 DEOXYCARNITINE 503834059.1 584415449.1 557334901.9 295326193.9 294199757.6 272844065.6 318200009.8 261984837.8 309756404.7 137832380.5 232620130.4 190791455.6 273696440.2 197436636.7 251289937.4 DEOXYCYTIDINE 11872674.73 15159405.41 19570612.05 25870818.44 11048852.71 17683254.13 15605066.69 9073397.458 13964550.17 16759859.14 23159233.98 22080534.73 25667373.57 31447292.63 17799398.33 DEOXYURIDINE 145364949.7 188572281.5 177152972.5 168861870.5 176026867.2 104010480.4 92348203.25 107822416.1 56936970.94 92795230.62 139404435.8 94279389.85 124482574.7 99835726.82 228749143.9 DGDP.ADP 37727532.26 42909855 42437004.45 45439398 49311692.94 41052666.49 44721057.41 39357247.68 52691772.1 21207188.94 29062884.5 26954594.02 35161863.35 25473680.61 31448977.51 dihydroxyacetone_phosphate 1386483.191 1519625.014 1520909.618 3548571.092 3542959.942 3376592.02 3277887.576 3101083.288 3875335.356 3651471.758 5224407.542 4330475.965 5352827.719 4318316.871 5275051.003 dTTP 9440965.023 9830256.339 8817297.817 11362533.56 10949148.67 10645630.85 11223598.02 7931257.19 12874129.48 13464754.89 23427151.99 21454222.73 22564725.55 16179024.08 18280364.1 FAD 1289884.705 1438242.303 1472863.597 2069306.629 2070909.806 1822161.288 2504514.626 1269674.959 2549434.624 575538.718 1582761.725 792764.5394 2070708.48 1487811.942 1315960.03 folic_acid 2544175.065 1589790.538 1471742.106 748130.9317 1509898.186 1639224.588 596668.293 1477268.627 405407.8458 2557135.262 260161.7639 316110.5456 421022.2264 238750.6936 1265569.15 Fructose.1.6.bisphosphate 20540497.6 25855206.73 21919992.4 10163499.97 12636140.13 8945437.505 9798628.969 7685599.347 13379565.74 7818978.873 10197865.8 9912959.483 10128659.52 8106173.989 9861490.54 GALACTARATE.SACCHARATE 51583693.39 54694968.37 53135972.32 64573535.64 58759604.01 54640450 61817174.85 46431877.97 67105268.53 68068835.93 97395491.37 89512543.84 93559205.16 72640547.19 87662254.97 GDP 13823105.56 11480372.24 14306993.55 12336869.21 16555384.71 12779022.6 10449649.74 8797163.87 26132961.64 6049114.307 11134375.35 21008940.93 12115085.58 11142284.01 12206257.73 GLUCONATE 5968338.713 3942664.94 4444997.925 3683678.169 4076414.512 5700673.657 5157773.428 11655447.34 3151038.681 7656785.859 4533456.516 6866088.552 3580478.312 8837199.446 3607674.023 Glucose.6.phosphate 10933324.84 11921486.58 10178604.01 12314835.74 12394606.61 11830098.74 12826742.44 11553093.19 10089004.56 7289521.853 10738453.31 7725926.043 8812128.858 6854591.295 7811297.87 glutamate 3168305018 3542222204 3376587606 3505851235 3442588884 3144573366 3812955121 3142888580 3719969684 2933758995 4262739115 3631186640 4656909677 3112282084 4116741820 glutamine 2746625039 2632385668 2341476339 2303954061 2540885800 2507516338 2445789931 2523078635 2240579159 4212224145 2625369433 2401355598 2847683764 1939452484 2944931314 glycerate 157627624 169850068.8 156023303.9 187764066.4 174116012.4 158114220.8 188088893.3 116258313.9 188917970.2 66647023.77 282452464.4 237427870.4 283938146.9 217704018.1 266702189.5 Glycerol.3.Phosphate 90560081.81 109263510.4 105763359.9 195088994.1 198219795.5 172873203 212718162 167559144.5 209587280.7 96773650.78 169380471.1 128123179.2 168512231 131570636.5 150301130 Glycerophosphocholine 14430065652 16742157934 16185997518 20146107628 19462883483 17292957302 22831078246 16177647006 20556615648 2885180801 14065224886 10598836425 16816346980 11570033817 13540995558 glycine 13069358.71 15578595.04 12110750.88 13324652.94 13677415.97 11606073.7 15470308.75 14330353.2 14415698.74 10751410.32 9787400.113 9518613.969 12717613.46 15303531.7 11193734.12 GMP 3989201.966 2997677.275 4284389.108 4079769.405 3922574.42 5072269.45 3745258.357 5172167.861 6933485.782 1292077.093 2216564.984 6154966.722 1579278.118 1723183.527 2196342.161 GSH 334910691.7 424598722.1 399000177.8 487301867.1 425757545.2 532320952.3 691387873.6 361717413.8 524175281.7 210761294.4 566786716.9 428429321.1 524348608.2 347395736.4 476424377 GSSG 13620005.79 18902970.94 17080228.79 22514791.75 21203416.65 17420364.84 19566405.93 25351312.94 19480213.7 10550844.56 11918027.7 9650600.494 12231461.68 9911641.062 12531636.9 GTP 20420362.09 25873475.83 22489075.83 24591339.95 24733189.71 24169824.97 26936569.63 21155807.97 27789762.91 13799565.23 20223060.58 12622368.47 21966884.06 15919177.88 23216516.62 guanosine 9899381.619 5304132.926 11272859.72 14161084.27 1430114.472 10251888.52 7039458.968 28480015.78 2681032.03 1465838.129 1092728.371 1083866.991 1295844.416 940672.585 1892412.429 GUANOSINE.DIPHOSPHATE.MANNOSE 1431563.116 1625257.296 1567522.056 1538693.805 1540095.103 836321.0187 1622969.924 1412059.062 1745744.487 621168.916 1053493.902 756353.2247 1131661.576 714922.2587 850577.3834 HYDROXYKYNURENINE 15029227.55 17218579.19 16153697.48 13329424.78 19820834.52 15867312.94 19518358.58 8780673.639 13715501.79 18293922.41 32746739.16 19666473.85 26401734.07 12701967.73 13749275.64 hydroxyproline.5.aminolevulinic.acid 362301696.1 380023220.1 357948790 400988595.6 482958218.3 496813285.9 409204546.3 496311882.4 388069646.8 368944516.8 620773467.5 656425744.1 700301139.5 496942758.6 811723961.4 hypotaurine 16963555.63 21347495.66 18890846.8 24599017.56 23333535.17 20765114.87 27793375.92 18056144.81 28082962.11 13962619.59 21317267.16 17169345.5 23009615.14 17353746.32 17803923.7 hypoxanthine 336346852.7 254117830.5 288543957.8 178796239.5 167295663.7 279187042.8 112225998.4 381113542 92182641.38 314539178.9 103026407.1 111853121.9 115636652.5 102771458.1 174716092.1 IMP 7650490.959 9171544.079 8152153.774 9135330.279 5459345.835 7502679.466 9514919.137 6541158.891 9831633.671 9505880.444 13449747.86 11056570.31 13633954.96 10944419.98 9821425.287 inosine 53189200.25 24134262.06 56776025.58 74140790.1 6440219.835 67895124.21 35082255.94 157894494 19640281.51 16308597.95 10836665.85 8548118.657 9429584.156 9165561.403 10039391.09 isoleucine 176793004.5 136226204.9 135183090.8 103837007.6 151578144.2 142781160.7 115136914.1 143923358.5 97177157.21 288837189.4 109580857.6 106439027.6 125248847.7 111761797.9 176390330.8 Itaconic.Acid 801309501.6 877981500.5 856419928.2 991197764.4 865114471.7 835295854.7 1080012455 733515286.6 1119607267 1074918981 1645027112 1508088615 1686345892 1308599908 1389332469 lactic_acid 382977504.9 292721499.1 285064378.3 254167337.1 363410435.3 373734990.3 271306948.9 550844275.7 184961364.5 901511723.8 304929454 311335932.5 302061689.4 447346684.2 623995593 LEUCINE 235029228.8 184496893.2 187643127 150722585.5 189392375.1 198297260.5 157558549.9 183069487.8 127499094.3 390514536.9 155813542.5 144322142.3 160707881.6 158021732.1 225182692.5 lysine 209175334.2 155574062.5 160483773.6 95206317.52 140099245 151656171.7 95544764.03 158768581.9 74077004.66 290180273.4 86485805.48 94017073.62 99727441.42 115621745.2 158638325.2 malate 89429524.68 103998598.1 101240158.4 154227454.9 141927739.8 126606415.9 156530578.2 135722437.6 154462223.2 129005442.6 203407351.2 165140299.3 187368632.3 164096700.8 168570329.8 MESOXALATE 535775973 600192855.7 592306917.7 603120713.3 592735223.1 690792616.3 799576229 482526323.5 782647316.4 804956174.8 1283357957 1103872357 1245899231 945569743.3 1062225014 methionine 294786901.2 230336571.6 224721799.5 191561923.1 256297407 261570716.8 209180608.6 283873474.5 188584335.8 491200346.4 196568861.4 196141070.9 234841576.1 180722023.2 298220899.5 Methionine.sulfoxide 182640333.8 159441623.9 146648099 129517148 161648810.5 148799132.2 132170724.9 188111253.5 110944442.3 214365791 112284252 104693816.6 128352707 135011693.7 192766994 myo.inositol 177427119.4 194401261.8 187517360.9 244649703.3 268577130.1 222603548 291585850.8 209948289.6 292494755.4 149661593.5 242976049.5 224989294.6 294899163.6 207512611.7 249546395.4 N.ACETYLASPARAGINE 41971402.26 58396860.19 62057762.69 53077385.12 56438507.45 69272410.14 79447882.61 23188158.84 49249000.82 56592564.64 119110557 69399048.85 100792496.2 65601533.55 73836640.57 N.ACETYLGALACTOSAMINE 6226953.31 8720379.891 7624341.622 7634241.145 8666307.385 8841911.263 11939644 5972526.117 10535174.28 15219964.12 21580755.83 18472190 17252878.63 13193846.21 1392557.772 N.acetylglutamine 24261009.29 30560701.32 30886469.03 32325481.61 23411005.69 30041993.05 34405302.09 19377127.67 25192672.02 31221871.7 49816097.88 35544150.2 53351954.45 33992689.61 39850050.05 N.METHYLASPARTATE 36414930.46 40456963.52 40428394.54 53221082.47 36790328.89 37120525.66 38503091.64 27645246.69 53846191.08 40325401.87 65582322.63 69981926.63 66567437.77 68415900.22 61157614.77 N.N.N.TRIMETHYLLYSINE 39486051.05 33836826.43 32615199.74 23825442.62 30578536.72 33777931.4 24106798.71 32901188.14 20404917.73 47833070.12 20846819.22 20107178.42 23011669.18 18868843.06 33186537 NAD. 87935592.22 141770886.6 107500602.8 147144854 132299510 126284422 184493470.6 127519709.1 182928664.9 43662397.76 102810467.7 54824352.86 122381833.5 94128399.18 95597665.5 NADP 331124.1148 1498164.265 1064630.833 1118954.922 1076542.933 921813.7438 1606579.42 1200674.097 2806964.418 401144.1825 785544.1078 580578.514 1018835.05 1361360.27 836626.1428 NADPH 489520.9642 977979.2604 671828.9974 1572658.443 1546027.322 1419481.301 1770713.764 1459988.613 1540238.175 754253.8279 1980500.357 234226.9254 2244572.774 627951.6323 921732.1712 niacinamide 1372252035 566448620.1 1040547271 791559249.5 896541906.3 790758873.9 254815104.1 656499114.9 197574496.8 1001972118 435034440.6 1227969497 234081306.2 463019480.7 573891501.7 O.PHOSPHOETHANOLAMINE 46520355.64 54971974.47 53243154.55 34588874.72 32059469.62 31078770.99 35709270.85 29481638.68 37389465.6 15384189.06 25487476.68 20796421.74 27511241.82 21714195.15 24599910.33 ornithine 104770414.3 95292145.94 84015927.17 68646758.76 73124339.4 85664726.23 56534928.39 111338412.9 39006550.99 135924276.2 53064951.74 59524968.43 56198517.68 276019939.5 87628928.73 OXALATE 1170991735 1285442209 1280787183 1393674693 1346233486 1319655568 1458204760 825776930.8 1385176663 1423629691 2322156774 1974713707 2241502437 1680818070 2018750950 palmitate 502545382 698258172 746115847 864346287.2 715156579.2 1034600754 1641648732 1318282987 732796946.6 1760173153 1309393841 765598693 1608284991 1976658122 915534734.5 phenylalanine 632720891.6 542965202.2 507497739.6 457493048.5 551131714.3 578256434.6 475019981 597398254.9 415329565.5 993227612.3 426654209.3 424492016.1 477963160.4 571928872.2 597274933.1 phosphocholine 7700637130 9099783744 8490011173 8626554273 8559515061 7820915759 8951211320 7330218444 9082137876 1511752126 2805497022 2442825275 2754710731 2212288342 2477293072 proline 2911791252 2822223420 2563472386 2500173381 2755139210 2523751656 2596027864 2812284024 2465052178 3259455469 2507748359 2317606592 3019897267 2519703499 3151885966 propionylcarnitine 383894800.1 401104521.2 379241370.8 2069437519 2057863492 1776232749 2163670273 1645915812 2076658067 688789311.3 1037291626 901908642.7 1257270623 917388279.8 1114016870 pseudouridine_unc 13603879 18421137.14 15896109 18808867.93 14817048.87 10149624.07 14809556 4804043.611 13784139.76 20720867.76 22774309.42 13211896.79 24664363.17 14657382.34 20380292.18 pyruvate 26951841.48 33655527.11 33458867.25 37089157.42 42082721.06 47410061.01 49966593.28 26104325.8 37638052.04 57385604.71 56438376.83 43782088.13 52309799.49 48274989.12 51325705.06 S.Adenosyl.L.methionine 32054994.02 35350555.61 33537962.26 52516528.19 49901814.82 45860873.77 54255853.91 45862850.52 57243606.01 29136976.93 48388953.13 38446734.43 50577978.3 38977413.75 42839050.09 serine 37193934.46 35728268.59 28251455.26 39082371.4 41236880.15 36762789 39284386.88 48935369.72 30194344.42 74163099.19 39688594.48 38972969.08 41455756.57 138179244.5 45367708.25 sorbitol 12548303.03 10434630.15 9971657.22 9039509.772 10656848.97 11589730.79 9677250.602 10207909.25 7412631.598 27640389.22 16562736.2 14939805.31 15116678.55 13054115.44 17007593.47 SUCROSE 1892513.006 8227588.615 3140710.667 5307075.27 1038957.52 3699030.593 7609064.643 33177456.48 3198190.092 5022382.421 6104356.182 114072938 1482562.651 183060705.4 2555293.826 TARTRATE 21343532.93 23764470.32 22442241.94 25764102.43 23541400.66 22664521.66 25114709.39 16156247.11 26550296.74 27422599.93 43427854.13 35716553.44 40730891.88 31754522.2 36764983.37 taurine 1425506480 1658102376 1566140286 1084809406 1073323873 975706577.5 1205621468 918155636.1 1165447314 573663545.9 890669727.3 707026432.6 931101966.2 733124384.9 807660873.5 THIAMINE.PYROPHOSPHATE 2431481.02 3275971.309 2729081.105 3870395.491 3269594.265 2810404.816 3452502.347 2714984.212 3494311.108 1596550.909 2908663.561 1837983.348 2652513.627 2428663.666 2188206.016 threonine 112104620.7 131321707.9 119374897.3 122505688.3 114637841.8 103746542.2 119715104.8 76887523.47 89972282.81 48918475.18 203076255.3 110239281.2 180637670.6 168175056.5 159439523.3 thymidine 828516027.6 978557668.4 747159008 1064569996 838913489.5 792514933.7 993037951.9 496815642.9 1211363073 1146755425 1579667328 1499424324 1891618698 1471268117 856614893.4 tryptophan 104138719.2 83980224.32 83273354.1 66837732.77 92736517.88 94350523.55 71285517.97 97283457.15 62902400.32 147085753.3 64046116.84 61812332.56 75205057.01 78637386.74 95082055.19 tyrosine 308446853.2 259415848.3 236700751.3 210718773.2 253165799.5 248517556.9 218411414.8 288607005 196296491.4 373944663.5 179347702.7 175680723.8 218095161.1 241219126.6 264532741.8 UDP 10916839.78 12830382.33 12061963.76 13635243.64 11869282.22 11546646.66 13235288.48 10886112.39 15324442.73 5446274.814 9293438.814 8999687.225 8415073.044 7687933.741 8189756.735 UDP.GlcNAc 39594150.19 46628172.66 44416000.65 53795314.44 51746231.99 46110663.29 57448360.71 44662795.16 57924204.14 18825219.56 30821110.26 24369638.63 32522224.76 23755472.61 28194348.52 UDP.GlcNAc.UDP.GalNAc 15575662.21 19508256.1 18005458.26 23625819.58 19860252.62 19372075.88 24188443.35 19011524.67 22317838.34 7838471.737 12690974.55 10295935.77 13098731.78 10913824.08 11862772.88 UDP.hexose 27628174.71 32402231.13 31325919.4 33235165.33 31128450.09 27794233.88 36801387.94 28574713.22 34423560.77 13152810 21868974.57 17203928.22 22922902.16 18328360.87 20295975.25 Ureidosuccinic_acid 960929.0801 2193791.382 2705809.986 1966796.362 1142447.54 1728087.377 1705022.643 1320955.982 976698.2031 1059043.512 3453517.394 1569752.865 2351394.983 1624492.842 2191634.851 uridine 6504943.103 4529808.549 5756811.918 5203746.316 3210792.286 6305823.234 3666636.75 8003094.599 2331405.38 4395779.086 1278764.342 2300479.82 2804696.039 2661188.423 3369014.909 URIDINE.DIPHOSPHATE.GLUCURONIC.ACID 452255.552 563209.3596 545744.9256 899452.2545 981985.2165 853417.6806 1058064.166 867845.2632 1138130.142 257352.3989 255130.8661 249385.3028 513687.0625 291514.3898 237752.8776 UTP 33192300.24 43151701.36 38249282.56 46398853.48 47784433.77 42567250.15 49330390.89 37752461.73 51638967.39 23917928.5 35226456.27 24995886.36 40061561.59 24895938.76 33436219.55 valine 48915117.93 39599207.59 37172003.82 30743580.69 42437819.22 42149265.23 35509438.65 44075529.83 28504408.54 74809530.16 29898918.59 31435401.71 35597759.99 46796316.02 49254124.37 X1.METHYL.L.HISTIDINE 132074550.7 121065781.9 117903518.4 96901664.92 136208543 134103142.9 114265316.9 169574399.6 89045160.26 268002406.3 121500457 106626868 133186189.1 83467852.56 196823706.5 X2.5.DIHYDROBENZOIC.ACID 58770110.75 100155136.1 92884534.15 59431650.01 95409891.8 96424395.05 119103228.6 33049044.42 121034858.3 130082441.7 125189623.3 163768488.4 138857757.3 87334032.31 100023268.3 X2.oxobutyric_acid 26569485.69 28889538.92 28062822.12 40488207.25 25746317.92 33454492.18 42293526.25 17551255.68 38761985 41239056.8 60157814.14 52856075.93 58592122.55 49735475.65 40734810.8 X3.DEHYDROSHIKIMATE 83699816.36 107188291.4 101547327.5 121250822.3 93993579.59 104185168.4 120542965.6 65389913.61 119522587.8 110275644.5 197167195.1 143495006.3 172250930.8 156685190.6 152411925.6 X3.NITRO.L.TYROSINE 3074755.572 4155727.484 2969757.919 4321664.937 3140074.926 2361158.201 3621272.39 1291226.398 3318783.531 5043420.641 7466086.134 6107315.853 7550704.164 5747358.284 3997666.889 X4.GUANIDINOBUTANOATE 143277611.2 167517471.2 143465115.7 182571592 176339594.3 164129976.2 185452572.6 168823411.9 191254994.5 60826300.31 126389847.1 111456581.9 142218244.3 112842789.4 120658829.2 xanthine 12506249.11 9319819.226 8886419.236 6339093.969 11266964.21 12043784.36 7392160.364 12339625.3 5493128.719 18657512.84 5873262.097 6038914.235 6375844.844 8484414.996 9219758.143 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time quantified m/z PubChem KEGG HMDB Compound Formula acetylaspartate 9.9 176.055 65065 C01042 HMDB0000812 C6H9NO5 acetylcarnitine 5.56 204.123 7045767 C02571 HMDB0000201 C9H17NO4 ADENOSINE.DIPHOSPHATE.RIBOSE 9.9 560.0789505 192 C00301 HMDB0001178 C15H23N5O14P2 ADP 10 426.0221 6022 C00008 HMDB0001341 C10H15N5O10P2 Alpha.Ketoglutarate 13.17 145.0143 51 C00026 HMDB0000208 C5H6O5 Alpha.Lipoic.Acid 2.8 205.0362 863 C00248 HMDB0000962 C8H14O2S2 AMP 9.3 346.0558 6083 C00020 HMDB0000045 C10H14N5O7P arginine 14.23 175.119 6322 C00062 HMDB0000517 C6H14N4O2 argininosuccinate 11.47 291.1299 16950 C03406 HMDB0000052 C10H18N4O6 ascorbate 9.56 175.0248 54670067 C01041 HMDB0000044 C6H8O6 asparagine 9.32 133.0608 6267 C00152 HMDB0000168 C4H8N2O3 aspartate 9.93 132.0302 5960 C00049 HMDB0000191 C4H7NO4 asymmetric.dimethylarginine..ADMA. 11.75 203.151 123831 C03626 HMDB0001539 C8H18N4O2 ATP 10.85 505.9885 5957 C00002 HMDB0000538 C10H16N5O13P3 betaine 5.94 118.0863 247 C00719 HMDB0000043 C5H11NO2 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 carnosine 9.44 227.1139 439224 C00386 HMDB0000033 C9H14N4O3 CDP 11.84 402.0109 6132 C00112 HMDB0001546 C9H15N3O11P2 CDP.ETHANOLAMINE citrulline 9.73 176.103 9750 C00327 HMDB0000904 C6H13N3O3 CMP 10.6 322.0446 6131 C00055 HMDB0000095 C9H14N3O8P CTP 13 481.9772 6176 C00063 HMDB0000082 C9H16N3O14P3 cystine 10.4 241.0311 67678 C00491 HMDB0000192 C6H12N2O4S2 cytidine 6.4 244.0928 6253 C00475 HMDB0000089 C9H13N3O5 D.GLUCURONOLACTONE 5.59 175.024811 92283 C02670 HMDB0006355 C6H8O6 D.MANNOSAMINE.GALACTOSAMINE 8.71 180.086651 C6H13NO5 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 DEOXYURIDINE 3.7 227.0673445 13712 C00526 HMDB0000012 C9H12N2O5 DGDP.ADP 11.42 428.0366917 C10H15N5O10P2 dihydroxyacetone_phosphate 10.44 168.9908 668 C00111 HMDB0001473 C3H7O6P dTTP 11.4 480.982 64968 C00459 HMDB0001342 C10H17N2O14P3 FAD 7.14 784.1499 643975 C00016 HMDB0001248 C27H33N9O15P2 folic_acid 11.4 442.147 6037 C00504 HMDB0000121 C19H19N7O6 Fructose.1.6.bisphosphate 12.12 341.0033 10267 C05378 HMDB0001058 C6H14O12P2 GALACTARATE.SACCHARATE 11.72 209.0302903 C6H10O8 GDP 12.4 442.017 8977 C00035 HMDB0001201 C10H15N5O11P2 GLUCONATE 9.37 195.0510257 10690 C00257 HMDB0000625 C6H12O7 Glucose.6.phosphate 11.28 259.0224 5958 C00092 HMDB0001401 C6H13O9P glutamate 9.78 146.0459 33032 C00025 HMDB0000148 C5H9NO4 glutamine 9.15 147.0764 5961 C00064 HMDB0000641 C5H10N2O3 glycerate 7.46 105.0193 439194 C00258 HMDB0000139 C3H6O4 Glycerol.3.Phosphate 9.86 173.021 439162 C00093 HMDB0000126 C3H9O6P Glycerophosphocholine 8.75 258.1101 71920 C00670 HMDB0000086 C8H20NO6P glycine 9.74 76.0393 750 C00037 HMDB0000123 C2H5NO2 GMP 11.21 362.0507 6804 C00144 HMDB0001397 C10H14N5O8P GSH 9.59 308.0911 124886 C10H17N3O6S GSSG 11.95 613.1592 65359 C20H32N6O12S2 GTP 12.93 521.9834 6830 C00044 HMDB0001273 C10H16N5O14P3 guanosine 7.23 284.0989 6802 C00387 HMDB0000133 C10H13N5O5 GUANOSINE.DIPHOSPHATE.MANNOSE 12.54 606.0844298 18396 C00096 HMDB0001163 C16H25N5O16P2 HYDROXYKYNURENINE 7.52 225.0869839 89 C02794 HMDB0000732 C10H12N2O4 hydroxyproline.5.aminolevulinic.acid 8.9 130.05097 C5H9NO3 hypotaurine 9.12 110.027 107812 C00519 HMDB0000965 C2H7NO2S hypoxanthine 5.19 137.0458 790 C00262 HMDB0000157 C5H4N4O IMP 10.43 349.054 8582 C00130 HMDB0000175 C10H13N4O8P inosine 6.05 269.0881 6021 C00294 HMDB0000195 C10H12N4O5 isoleucine 5.88 132.1019 6306 C00407 HMDB0000172 C6H13NO2 Itaconic.Acid 10.1 129.0193 811 C00490 HMDB0002092 C5H6O4 lactic_acid 5.46 89.0244 107689 C00186 HMDB0000190 C3H6O3 LEUCINE 5.48 132.1019 6106 C00123 HMDB0000687 C6H13NO2 lysine 13.89 147.1128 5962 C00047 HMDB0000182 C6H14N2O2 malate 10.81 133.0143 525 C03668 HMDB0000744 C4H6O5 MESOXALATE 13.18 116.9829462 10132 C00830 HMDB0031522 C3H2O5 methionine 6.12 150.0583 6137 C00073 HMDB0000696 C5H11NO2S Methionine.sulfoxide 7.98 166.0531 158980 C02989 HMDB0002005 C5H11NO3S myo.inositol 10.8 179.056 C00137 HMDB0000211 C6H12O6 N.ACETYLASPARAGINE 7.38 175.0713338 99715 CSID15903808 HMDB0006028 C6H10N2O4 N.ACETYLGALACTOSAMINE 6.67 222.0972142 24890693 C01074 HMDB0000212 C8H15NO6 N.acetylglutamine 6.29 189.087 C7H12N2O4 N.METHYLASPARTATE 8.74 148.0604348 22880 C12269 HMDB0002393 C5H9NO4 N.N.N.TRIMETHYLLYSINE 12.5 189.1597549 440120 C03793 HMDB0001325 C9H20N2O2 NAD. 9.66 664.1164 C21H27N7O14P2 NADP 11.14 744.0827 5886 C00006 HMDB0000217 C21H29N7O17P3 NADPH 11.44 746.0984 HMDB0000221 C21H30N7O17P3 niacinamide 3.03 123.0553 936 C00153 HMDB0001406 C6H6N2O O.PHOSPHOETHANOLAMINE 10.66 142.0263713 1015 C00346 HMDB0000224 C2H8NO4P ornithine 12.58 133.0972 6262 C00077 HMDB0000214 C5H12N2O2 OXALATE 12.04 88.98803155 971 C00209 HMDB0002329 C2H2O4 palmitate 2.05 255.233 985 C00249 HMDB0000220 C16H32O2 phenylalanine 4.7 164.0717 6140 C00079 HMDB0000159 C9H11NO2 phosphocholine 10.17 184.0733 1014 C00588 HMDB0001565 C5H14NO4P proline 7.23 116.0706 145742 C00148 HMDB0000162 C5H9NO2 propionylcarnitine 4.74 218.1387 107738 C03017 HMDB0000824 C10H19NO4 pseudouridine_unc 6.91 243.0623 C9H12N2O6 pyruvate 4.3 87.0088 1060 C00022 HMDB0000243 C3H4O3 S.Adenosyl.L.methionine 9.87 400.1523406 34755 C00019 HMDB0001185 C15H23N6O5S serine 9.59 106.0499 5951 C00065 HMDB0000187 C3H7NO3 sorbitol 8.2 181.0718 5780 C00794 HMDB0000247 C6H14O6 SUCROSE 9.5 341.1089345 5988 C00089 HMDB0000258 C12H22O11 TARTRATE 11.66 149.0091609 439655 C02107 HMDB0029878 C4H6O6 taurine 9.26 124.0074 1123 C00245 HMDB0000251 C2H7NO3S THIAMINE.PYROPHOSPHATE 9.55 424.0376907 C12H18N4O7P2S threonine 8.61 120.0655 6288 C00188 HMDB0000167 C4H9NO3 thymidine 3.06 241.08299 5789 C00214 HMDB0000273 C10H14N2O5 tryptophan 6.16 205.0972 6305 C00078 HMDB0000929 C11H12N2O2 tyrosine 7.58 182.0812 6057 C00082 HMDB0000158 C9H11NO3 UDP 11.09 402.99492 6031 C00015 HMDB0000295 C9H14N2O12P2 UDP.GlcNAc 10.1 608.0888 445675 C00043 HMDB0000290 C17H27N3O17P2 UDP.GlcNAc.UDP.GalNAc 10.1 608.0888 C17H27N3O17P2 UDP.hexose 11.08 565.0478 C15H24N2O17P2 Ureidosuccinic_acid 11.24 175.036 C5H8N2O5 uridine 4.81 243.0623 6029 C00299 HMDB0000296 C9H12N2O6 URIDINE.DIPHOSPHATE.GLUCURONIC.ACID 11.26 579.0270079 17473 C00167 HMDB0000935 C15H22N2O18P2 UTP 12.13 482.9613 6133 C00075 HMDB0000285 C9H15N2O15P3 valine 7 118.0863 6287 C00183 HMDB0000883 C5H11NO2 X1.METHYL.L.HISTIDINE 7.24 170.0924036 92105 C01152 HMDB0000001 C7H11N3O2 X2.5.DIHYDROBENZOIC.ACID 4.38 153.0193317 19 C00196 HMDB0000397 C7H6O4 X2.oxobutyric_acid X3.DEHYDROSHIKIMATE 7.78 171.0298964 439774 C02637 YMDB0000390 C7H8O5 X3.NITRO.L.TYROSINE 10.99 225.051695 65124 CSID58633 - C9H10N2O5 X4.GUANIDINOBUTANOATE 9.32 146.0924036 500 C01035 HMDB0003464 C5H11N3O2 xanthine 7.15 151.0262 1188 C00385 HMDB0000292 C5H4N4O2 METABOLITES_END #END