#METABOLOMICS WORKBENCH xliu68_20200611_073356 DATATRACK_ID:2052 STUDY_ID:ST001441 ANALYSIS_ID:AN002407 PROJECT_ID:PR000991 VERSION 1 CREATED_ON August 6, 2020, 5:00 pm #PROJECT PR:PROJECT_TITLE SUCLA2 mutations cause global protein succinylation contributing to the PR:PROJECT_TITLE pathomechanism of a hereditary mitochondrial disease PR:PROJECT_SUMMARY Mitochondrial acyl-coenzyme A species are emerging as important sources of PR:PROJECT_SUMMARY protein modification and damage. Succinyl-CoA ligase (SCL) deficiency causes a PR:PROJECT_SUMMARY mitochondrial encephalomyopathy of unknown pathomechanism. Here, we show that PR:PROJECT_SUMMARY succinyl-CoA accumulates in cells derived from patients carrying recessive PR:PROJECT_SUMMARY mutations in the tricarboxylic acid cycle (TCA) gene succinyl-CoA ligase subunit PR:PROJECT_SUMMARY beta (SUCLA2) causing global protein hyper-succinylation. Using mass PR:PROJECT_SUMMARY spectrometry, we quantified nearly 1000 protein succinylation sites on 366 PR:PROJECT_SUMMARY proteins from patient-derived fibroblasts and myotubes. Interestingly, PR:PROJECT_SUMMARY hyper-succinylated proteins are distributed across cellular compartments, and PR:PROJECT_SUMMARY many are known targets of the (NAD+)-dependent desuccinylase SIRT5. To test the PR:PROJECT_SUMMARY contribution of hyper-succinylation to disease progression, we developed a PR:PROJECT_SUMMARY zebrafish model of the SCL deficiency, and find that SIRT5 gain-of-function PR:PROJECT_SUMMARY reduces global protein succinylation and improves survival. Thus, increased PR:PROJECT_SUMMARY succinyl-CoA levels contribute to the pathology of SCL deficiency through PR:PROJECT_SUMMARY post-translational modifications. PR:INSTITUTE North Carolina State University PR:LAST_NAME Liu PR:FIRST_NAME Xiaojing PR:ADDRESS Polk Hall, RM 128 PR:EMAIL xliu68@ncsu.edu PR:PHONE 9195154387 #STUDY ST:STUDY_TITLE Metabolomics of patient-derived fibroblasts ST:STUDY_SUMMARY 7 control fibroblasts samples and 7 patient-derived fibroblasts samples were ST:STUDY_SUMMARY collected at day 0 and day 5. Intracellular metabolites were extracted from ST:STUDY_SUMMARY cells cultured in 6 well plate while acyl-CoA and 5-methyltetrahydrofolate were ST:STUDY_SUMMARY extracted from cells cultured in 60 mm dish. ST:INSTITUTE North Carolina State University ST:LAST_NAME Liu ST:FIRST_NAME Xiaojing ST:ADDRESS Polk Hall, RM 128 ST:EMAIL xliu68@ncsu.edu ST:PHONE 9195154387 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - D0-control1 Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control1.raw SUBJECT_SAMPLE_FACTORS - D0-control2 Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control2.raw SUBJECT_SAMPLE_FACTORS - D0-control3 Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control3.raw SUBJECT_SAMPLE_FACTORS - D0-control4 Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control4.raw SUBJECT_SAMPLE_FACTORS - D0-control5 Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control5.raw SUBJECT_SAMPLE_FACTORS - D0-control6 Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control6.raw SUBJECT_SAMPLE_FACTORS - D0-control7 Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control7.raw SUBJECT_SAMPLE_FACTORS - D0-patient1 Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient1.raw SUBJECT_SAMPLE_FACTORS - D0-patient2 Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient2.raw SUBJECT_SAMPLE_FACTORS - D0-patient3 Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient3.raw SUBJECT_SAMPLE_FACTORS - D0-patient4 Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient4.raw SUBJECT_SAMPLE_FACTORS - D0-patient5 Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient5.raw SUBJECT_SAMPLE_FACTORS - D0-patient6 Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient6.raw SUBJECT_SAMPLE_FACTORS - D0-patient7 Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient7.raw SUBJECT_SAMPLE_FACTORS - D5-control1 Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control1.raw SUBJECT_SAMPLE_FACTORS - D5-control2 Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control2.raw SUBJECT_SAMPLE_FACTORS - D5-control3 Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control3.raw SUBJECT_SAMPLE_FACTORS - D5-control4 Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control4.raw SUBJECT_SAMPLE_FACTORS - D5-control5 Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control5.raw SUBJECT_SAMPLE_FACTORS - D5-control6 Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control6.raw SUBJECT_SAMPLE_FACTORS - D5-control7 Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control7.raw SUBJECT_SAMPLE_FACTORS - D5-patient1 Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient1.raw SUBJECT_SAMPLE_FACTORS - D5-patient2 Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient2.raw SUBJECT_SAMPLE_FACTORS - D5-patient3 Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient3.raw SUBJECT_SAMPLE_FACTORS - D5-patient4 Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient4.raw SUBJECT_SAMPLE_FACTORS - D5-patient5 Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient5.raw SUBJECT_SAMPLE_FACTORS - D5-patient6 Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient6.raw SUBJECT_SAMPLE_FACTORS - D5-patient7 Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient7.raw SUBJECT_SAMPLE_FACTORS - D0-control1_luna Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control1_luna.raw SUBJECT_SAMPLE_FACTORS - D0-control2_luna Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control2_luna.raw SUBJECT_SAMPLE_FACTORS - D0-control3_luna Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control3_luna.raw SUBJECT_SAMPLE_FACTORS - D0-control4_luna Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control4_luna.raw SUBJECT_SAMPLE_FACTORS - D0-control5_luna Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control5_luna.raw SUBJECT_SAMPLE_FACTORS - D0-control6_luna Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control6_luna.raw SUBJECT_SAMPLE_FACTORS - D0-control7_luna Sample Source:Control | Treatment Duration:Day0 RAW_FILE_NAME=D0-control7_luna.raw SUBJECT_SAMPLE_FACTORS - D0-patient1_luna Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient1_luna.raw SUBJECT_SAMPLE_FACTORS - D0-patient2_luna Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient2_luna.raw SUBJECT_SAMPLE_FACTORS - D0-patient3_luna Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient3_luna.raw SUBJECT_SAMPLE_FACTORS - D0-patient4_luna Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient4_luna.raw SUBJECT_SAMPLE_FACTORS - D0-patient5_luna Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient5_luna.raw SUBJECT_SAMPLE_FACTORS - D0-patient6_luna Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient6_luna.raw SUBJECT_SAMPLE_FACTORS - D0-patient7_luna Sample Source:Patient | Treatment Duration:Day0 RAW_FILE_NAME=D0-patient7_luna.raw SUBJECT_SAMPLE_FACTORS - D5-control1_luna Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control1_luna.raw SUBJECT_SAMPLE_FACTORS - D5-control2_luna Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control2_luna.raw SUBJECT_SAMPLE_FACTORS - D5-control3_luna Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control3_luna.raw SUBJECT_SAMPLE_FACTORS - D5-control4_luna Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control4_luna.raw SUBJECT_SAMPLE_FACTORS - D5-control5_luna Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control5_luna.raw SUBJECT_SAMPLE_FACTORS - D5-control6_luna Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control6_luna.raw SUBJECT_SAMPLE_FACTORS - D5-control7_luna Sample Source:Control | Treatment Duration:Day5 RAW_FILE_NAME=D5-control7_luna.raw SUBJECT_SAMPLE_FACTORS - D5-patient1_luna Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient1_luna.raw SUBJECT_SAMPLE_FACTORS - D5-patient2_luna Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient2_luna.raw SUBJECT_SAMPLE_FACTORS - D5-patient3_luna Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient3_luna.raw SUBJECT_SAMPLE_FACTORS - D5-patient4_luna Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient4_luna.raw SUBJECT_SAMPLE_FACTORS - D5-patient5_luna Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient5_luna.raw SUBJECT_SAMPLE_FACTORS - D5-patient6_luna Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient6_luna.raw SUBJECT_SAMPLE_FACTORS - D5-patient7_luna Sample Source:Patient | Treatment Duration:Day5 RAW_FILE_NAME=D5-patient7_luna.raw #COLLECTION CO:COLLECTION_SUMMARY 7 control fibroblasts samples and 7 patient-derived fibroblasts samples were CO:COLLECTION_SUMMARY collected at day 0 and day 5. Intracellular metabolites were extracted from CO:COLLECTION_SUMMARY cells cultured in 6 well plate while acyl-CoA and 5-methyltetrahydrofolate were CO:COLLECTION_SUMMARY extracted from cells cultured in 60 mm dish. Intracellular metabolites and CO:COLLECTION_SUMMARY acyl-CoA from cells were harvested as described previously using 80% CO:COLLECTION_SUMMARY methanol/water as solvent (PMID: 24410464, PMID: 24894601, PMID: 25795660) and CO:COLLECTION_SUMMARY dry pellets were stored in -80 °C freezer until ready for LC-MS analysis. For CO:COLLECTION_SUMMARY acyl-CoA and 5-methyltetrahydrofolate analysis, dry pellets were reconstituted CO:COLLECTION_SUMMARY into 30 μL of sample solvent (water containing 50 mM ammonium acetate), and 10 CO:COLLECTION_SUMMARY μL was injected into the LC-MS. For non-acyl-CoA polar metabolite analysis, CO:COLLECTION_SUMMARY pellets were reconstituted into 30 μL of sample solvent CO:COLLECTION_SUMMARY (water:methanol:acetonitrile, 2:1:1, v/v), and 3 μL was injected into the CO:COLLECTION_SUMMARY LC-MS. CO:SAMPLE_TYPE Cultured fibroblasts #TREATMENT TR:TREATMENT_SUMMARY Patient-derived fibroblasts cultured in standard culture conditions TR:TREATMENT_SUMMARY (proliferative condition) and cells cultured for 5 days in low-serum conditions TR:TREATMENT_SUMMARY (non-proliferative condition). Patients carry disease-causing mutations in TR:TREATMENT_SUMMARY SUCLA2. Controls are fibroblasts from age-matched patients with other TR:TREATMENT_SUMMARY mitochondrial diseases. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Intracellular metabolites and acyl-CoA from cells were harvested as described SP:SAMPLEPREP_SUMMARY previously using 80% methanol/water as solvent (PMID: 24410464, PMID: 24894601, SP:SAMPLEPREP_SUMMARY PMID: 25795660) and dry pellets were stored in -80 °C freezer until ready for SP:SAMPLEPREP_SUMMARY LC-MS analysis. For acyl-CoA and 5-methyltetrahydrofolate analysis, dry pellets SP:SAMPLEPREP_SUMMARY were reconstituted into 30 μL of sample solvent (water containing 50 mM SP:SAMPLEPREP_SUMMARY ammonium acetate), and 10 μL was injected into the LC-MS. For non-acyl-CoA SP:SAMPLEPREP_SUMMARY polar metabolite analysis, pellets were reconstituted into 30 μL of sample SP:SAMPLEPREP_SUMMARY solvent (water:methanol:acetonitrile, 2:1:1, v/v), and 3 μL was injected into SP:SAMPLEPREP_SUMMARY the LC-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC method is for general metabolomics analysis. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters Xbridge amide (100 × 2.1 mm i.d., 3.5 µm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS It was operated in the full-scan mode with the resolution set at 70 000 (at m/z MS:MS_COMMENTS 200).LC-MS data were analyzed using Sieve 2.0 (Thermo Scientific), and the MS:MS_COMMENTS integrated area under metabolite peak was used to compare the relative abundance MS:MS_COMMENTS of each metabolite in different samples in the same batch. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples D0-patient5 D0-patient4 D0-patient7 D0-patient3 D0-patient6 D0-patient1 D0-patient2 D0-control1 D0-control3 D0-control5 D0-control2 D0-control4 D0-control6 D0-control7 D5-patient5 D5-patient4 D5-patient7 D5-patient3 D5-patient6 D5-patient1 D5-patient2 D5-control1 D5-control3 D5-control5 D5-control2 D5-control4 D5-control6 D5-control7 Factors Sample Source:Patient | Treatment Duration:Day0 Sample Source:Patient | Treatment Duration:Day0 Sample Source:Patient | Treatment Duration:Day0 Sample Source:Patient | Treatment Duration:Day0 Sample Source:Patient | Treatment Duration:Day0 Sample Source:Patient | Treatment Duration:Day0 Sample Source:Patient | Treatment Duration:Day0 Sample Source:Control | Treatment Duration:Day0 Sample Source:Control | Treatment Duration:Day0 Sample Source:Control | Treatment Duration:Day0 Sample Source:Control | Treatment Duration:Day0 Sample Source:Control | Treatment Duration:Day0 Sample Source:Control | Treatment Duration:Day0 Sample Source:Control | Treatment Duration:Day0 Sample Source:Patient | Treatment Duration:Day5 Sample Source:Patient | Treatment Duration:Day5 Sample Source:Patient | Treatment Duration:Day5 Sample Source:Patient | Treatment Duration:Day5 Sample Source:Patient | Treatment Duration:Day5 Sample Source:Patient | Treatment Duration:Day5 Sample Source:Patient | Treatment Duration:Day5 Sample Source:Control | Treatment Duration:Day5 Sample Source:Control | Treatment Duration:Day5 Sample Source:Control | Treatment Duration:Day5 Sample Source:Control | Treatment Duration:Day5 Sample Source:Control | Treatment Duration:Day5 Sample Source:Control | Treatment Duration:Day5 Sample Source:Control | Treatment Duration:Day5 N-Methylethanolamine phosphate 11116747.33 6002012.535 14565931.38 6398091.828 9492248.067 15045164.77 7512117.846 12238461.2 15567043.1 13950089.6 13693929.69 14777141.04 7223951.385 5977063.866 1000 159802.416 347780.607 646204.278 283684.815 1742957.04 1703391.78 237403.323 194157.03 597253.686 91958.607 44907.678 487922.151 1285452.555 creatinine 1759933869 1328152881 1750064754 1547572508 1534621367 1812766845 1570524174 1617855182 1601690027 1629743868 1629502956 1591051742 1370251182 1430408846 82364416.64 109796530.6 87306580.21 105724732.8 98756993.21 120859615.4 111025213.3 87141248.54 92955415.83 108455587.1 86970109.07 87405465.83 133375727.9 119174801.6 creatine 1509785612 2190239235 1944270347 1678985621 1897392757 1835199075 1586223243 2114856269 2489628187 1804645542 2271596563 2245638357 2235959441 1693723645 580225780.2 1219351325 943843765.4 729712515.8 1133627698 1186551211 284324724.6 1189247656 1229299322 775862795.5 1108730019 1496651380 1406915818 1113532995 Phosphodimethylethanolamine 28436273.63 30667947.06 57288934.61 12355261.41 29668224.04 28981507 16126272.27 62524208.34 60152178.09 28691915.2 36734408.52 39768984.22 48586272.47 12813900.47 1347539.829 4802066.172 8846136.564 1904575.749 5181517.488 5472615.918 630122.403 9618942.903 11698727.88 2300461.404 3725355.912 3796625.463 9554808.678 2564201.253 5,6-dihydrothymine 41221507.1 60561860.18 46476713.45 58613166.07 52134190.29 66866652.34 49390311.53 43956137.89 51216663.43 45224240.04 62632246.7 38460786.29 56997835.66 55650568.32 41071498.45 41046613.52 42394573.22 36774240.25 39441392.02 55569218.18 26358718.01 52504175.44 68840934.5 36985522.5 44485928.16 40207205.46 32493511.55 32264299.99 2-keto-4-methylthiobutyrate 993842.883 734404.455 724702.236 680106.114 643847.691 526742.46 504942.777 1023155.514 842152.284 844598.469 1037214.465 1281467.421 1061032.65 682637.238 1529455.956 451340.478 1187455.953 502986.012 337142.433 491169.177 1236692.28 1511603.187 834428.265 956508.204 948426.045 1215685.668 789705.621 485089.482 L-cysteinylglycine 100718.772 445112.508 581734.704 1000 152677.806 2493921.93 1000 1439878.026 1804415.256 1000 1000 167680.092 531701.472 1000 19618.26 85328.544 33141.624 1000 1000 1196716.488 25441.722 230031.822 856471.548 1000 130339.392 134354.802 97427.394 1000 choline phosphate 1557614089 2450504441 2742756400 1472101117 2270865571 2262458546 537946907 2962217587 3670284255 1887763507 2160897772 3427405409 2340581411 763405844.1 981069404.1 2617371523 1912805854 1853299607 2123500264 2341764617 328682668.7 2981621586 3729184646 1500623852 1546945581 1783293289 2179808587 1149582335 Nicotinamide 1163428153 1502124286 1184786224 1170694300 1154499791 956690346.1 1002509082 1258012477 1531050695 1107096764 1649437981 1438709468 1327119307 1263349082 1837408644 1287271089 1780428125 1309567122 1346784743 1176460404 1325647755 1476768697 1497228237 1287490929 1634335267 1673822752 1108626647 1276451838 Urocanate 48831347.32 56038504.63 44060129.44 46024030.62 63242313.22 57421080.55 35851198.59 50021611.47 60518204.33 34558321.64 69776480.01 114881429.3 66827963.84 46840651.75 10979190.48 8270927.886 10464789.02 4144616.079 24883011.56 4959989.607 5989150.644 11319600.88 12521647.28 5129512.833 8610616.479 5443876.977 20155005.09 26111047.29 Methylimidazoleacetic acid 24090887.55 21911456.36 24781723.43 19816615.93 21343763.7 15192902.21 16484773.49 24385915.31 22225492.07 20197476.06 19337456.8 24896981.5 21096837.52 22755214.34 1080616.785 1266599.907 1066728.117 1239025.167 1350490.209 1269589.875 1707099.858 1259309.604 1449355.725 1437490.431 838959.51 1113335.181 1268366.016 1340607.528 4-Imidazolone-5-propanoate 224864.943 246609.843 217972.902 166267.845 143488.038 111828.984 121647.768 256734.498 355713.972 278245.956 595031.664 343310.487 433027.797 410443.074 270956.727 135185.418 108795.111 193389.912 84701.358 374533.827 242760.003 136165.878 559558.935 475052.256 448817.316 455120.373 368770.437 481821.759 D-Alanyl-D-alanine 1539834.396 3232904.73 2481031.8 2461472.544 2673003.273 2798410.887 2976650.64 2355124.284 3594721.758 3280163.493 3431554.593 3326352.534 4128295.485 3867770.178 2486684.295 1446308.532 2909862.945 2159317.014 3092305.551 2186031.576 3209135.55 1088486.289 1368967.923 2069041.491 3714287.955 3691828.809 2627015.025 2844738.717 citr_L[e] 24599081.5 26289268.71 22247261.87 22876497.53 23175036.78 19143720.46 19722869.14 25085957.28 26757771.33 24152825.23 29244989.46 25534307.36 26601775.09 25370072.03 1868666.127 1297552.278 1567741.515 1061184.159 1646537.619 1160972.877 1643992.467 1435392.315 1189863.234 1123283.466 1614726.24 1471339.881 1517587.998 2001152.517 benzoate 210011169.4 290733895.9 233625250.4 236889242.2 226127219.3 186477667.9 199450350 254603687.6 293734953.3 225790190.1 274664471.9 263119100.7 290323845 242702260.6 304279072.4 211179042.4 306780053.7 222477920.6 245823344.7 213546776.6 243367781.6 266808974.3 265592209.6 216414444.4 298709202.3 300759785.5 211616865.2 222580326 4-trimethylammoniobutanal 132452.532 64694.169 31547.472 62593.98 140787.423 67132.812 195629.751 64901.472 28967.328 90474.687 50525.415 39401.574 94886.766 130479.231 15929.829 1000 1000 21948.366 22800.243 14906.034 20108.037 27493.713 1000 12028.026 10023.552 20702.856 1000 12987.816 1-methylnicotinamide 1811346110 3088326910 4529178853 4987151755 3043375360 4906440608 2399046303 3674587166 4951696108 4312718179 3837764641 4016716867 4958780118 2863356784 2474557306 4725778267 6197735947 5388025548 3929523611 5107190003 2718350052 6276000820 7183828918 3088511534 5734059323 6031651700 5808875379 4830567449 anthranilate 11544317.65 14069985.25 20461097.25 19670514.14 16282640.15 26122998.13 9815682.864 14047887.74 18750695.12 19029209.42 18320484.32 18061296.69 19793292.42 12742946.82 14228016.97 23437933.54 25605202.9 28810591.61 25859415.46 25444937.88 12162614.75 26842703.45 36854486.36 12367585.06 26658968.06 30521023.68 28916604.01 18922684.29 N(2)-acetyl-L-ornithine 33072050.34 31333763.28 33478527.79 31444569.95 24106175.86 24088733.11 27682300.04 36147772 42203895.33 34704222.74 38385426.15 32064397.83 33307580.84 29966144.24 10904628.23 7445163.012 8662828.947 8930591.553 7562550.048 5689442.979 12439478.05 7253652.237 5509799.259 8104643.268 8683856.157 7650284.391 7437624.408 8296626.066 2-phenylethanamine 683283.036 665920.134 763599.228 721747.992 721011.396 716222.61 737627.034 656565.231 697237.782 704993.577 697003.878 660209.472 746920.758 726980.115 631303.182 669322.986 683138.463 686047.335 767518.977 779788.446 724895.817 649306.716 723050.916 734952.018 740727.054 731106.159 761147.214 720635.37 dopaminochrome 3658079.772 4267998.828 5569087.653 4994102.742 4257355.629 6082366.518 2429425.146 4245546.972 5939208.723 4399184.589 4310694.63 4789699.545 5231385.183 3054602.892 5378785.029 5857913.982 7230764.991 5120521.992 5110916.577 6425149.782 3068521.167 7097259.792 8519001.276 4445538.498 7101091.275 7202670.945 6786844.047 4804306.809 Pyridoxal 4137368.607 4935253.473 6131795.682 5708549.271 4613821.065 6783341.289 3018944.634 5098226.355 6577641.876 5218208.736 4926522.042 5351134.008 5912863.767 3630465.039 6317288.46 7067274.537 8356841.634 5978781.015 6334934.979 7127243.565 3603260.232 7899264.9 9487318.806 4952270.094 8284991.112 8187280.422 7327332.453 5480140.155 sn-Glycero-3-phosphocholine 959590731.3 1144252897 1560942243 677689463.2 688689219.3 2214651562 618536027.6 639757188.5 838009381.3 585782510.7 743673643.7 635383155.6 817378697.6 826804242.3 1759826531 2082204827 2672087125 1446918046 2030156417 2352070383 722123895.4 1847490571 3138874592 2762888260 1415419392 1282183600 1524094164 1846882980 5-amino-1-(5-phospho-D-ribosyl)imidazole 37952.811 516094.425 12711.933 60382.38 1000 1019886.144 6707.19 61206.795 1000 48678.798 58131.45 122689.764 190651.563 118818.507 372161.55 786500.262 442448.487 53439.282 1152664.029 1397174.358 190485.297 483703.254 556699.392 1658516.358 114811.92 22694.49 531564.345 1139797.005 coumarin 107040540.9 147433317.4 119164058.5 121148233.4 114893090.4 96130776.01 100421235.4 129673806.9 149727566.7 116084663.4 140096681.9 135184978 148438556.7 124044428.4 154868160.2 109205809 156774446.7 113703750.3 125714394 109982828.5 125502366.5 133800176.8 135595411.8 112156717.2 153680525.3 153906033 106445966.4 113158890.8 N6N6N6-Trimethyl-L-lysine 70524138.88 95213757.64 84193136.01 75417208.74 70985543.21 68790943.78 58846498.13 87572337.99 107457878.2 91186592.22 104989019.9 94196839.05 91641468.3 85277227.43 10280785.81 11816483.5 10324159.24 10304077.13 11064014.69 11521715.45 6196880.13 12642759.34 17962732.03 9240492.555 14980443.27 14080203.06 12922971.41 12229864.54 L-Alanyl-L-leucine 7281246.405 8535589.185 8923856.283 7297181.967 7520311.437 9346437.792 6215410.146 9036827.202 11673937.55 7892053.623 10383129.45 8979716.94 8706156.231 6666522.117 961195.581 846967.197 1642836.765 1540795.959 1137551.349 1870484.379 1324494.687 759090.996 1371731.094 1074330.396 1690655.88 1603239.783 1706620.968 1371892.443 3-Hydroxy-N6N6N6-trimethyl-L-lysine 3976312.587 4136138.265 4415031.033 6750106.473 5061452.511 6801203.64 3826693.614 4844162.961 4239700.749 8091221.802 2732390.109 3827312.832 5868453.669 4643456.112 1721881.371 3213857.085 1247611.161 4847195.4 2770619.19 4636116.987 1233689.796 2795548.032 6172594.566 2776157.091 2941026.402 2734513.575 2779326.93 2875469.409 naphthalene 685802.346 416838.153 744049.254 409845.627 1049373.951 552054.516 396093.339 364634.877 265002.915 529580.799 1205201.562 871185.18 564496.887 458721.339 250618.917 344588.865 635261.217 361896.258 369761.073 669727.509 721549.8 357388.035 365020.212 370748.163 304821.042 344697.117 889009.992 543551.304 perillyl aldehyde 1797470.859 1335647.781 1914706.47 1314999.15 1407011.193 1629358.263 1408557.663 1637509.071 1567906.68 1663329.51 2548647.873 2458672.737 1758729.531 1616646.786 1290754.347 1564457.808 1632498.705 1540733.703 1113945.369 1269303.792 1230720.936 1303310.631 1221858.984 1315815.354 1375354.815 1488914.694 1227647.742 1404324.333 5-Hydroxyindoleacetate 3286014.273 4261852.728 3877588.116 3276800.079 3435625.674 7018526.376 2724030.276 4221548.997 5833506.522 8115550.53 5501188.635 5602471.764 4489703.385 3597716.418 1169054.805 361954.278 1233255.606 98966.109 226945.788 1138157.859 6250446.573 1190968.062 1189715.619 1393821.846 1362383.961 1368824.643 407224.332 303350.82 N-methyl-467-trihydroxy-1234-tetrahydroisoquinoline 41228.577 52671.288 183480.606 44751.846 68841.408 73280.934 26680.914 47663.856 77842.392 39521.862 175648.92 140202.102 73113.672 1000 19004.895 18045.027 1000 54080.004 66149.436 1000 20820.618 29086.53 267348.012 1000 1000 73202.022 1000 1000 xanthosine 2473046.061 5858199.255 3325295.775 3019855.44 3072481.776 2191985.511 2382252.597 3362169.159 4929265.959 3123590.091 5728139.178 4802727.576 4390435.902 4075720.185 241916.775 120803.223 340697.697 146892.63 147331.659 93307.218 150009.45 246291.435 186669.249 91500.81 301462.311 313142.817 103727.286 160793.01 glutathione 24821663.99 37798857.8 59679452.51 20844126.46 25405811.99 189915589.6 5818404.27 100342015.3 142862287.9 18791673.05 14479715.47 29796542.22 39527729.27 8534223.906 17936198.18 12898247.48 10324347.12 9319893.576 9502625.079 91057071.9 5367217.197 32184063.93 81482105.71 10923827.57 25678282.85 25779549.7 12423702.59 9401323.383 beta-carboline 390837.33 301736.439 279762.429 323971.764 339933.105 282745.092 270180.504 301457.583 300385.692 375966.513 345329.301 418499.694 324848.226 320490.72 1126310.892 541023.633 1212755.382 443605.971 479002.458 354919.071 448795.077 1548796.062 1630325.736 1349477.544 1131011.58 1131271.956 411738.237 507645.663 5-methoxytryptophol 427172.142 527362.857 623675.121 524705.46 595414.95 719777.658 650959.086 547404.783 490988.025 1124874.21 606943.374 589087.071 789177.033 763495.482 909515.763 528446.685 893705.343 485088.12 571350.615 603023.883 759071.592 821879.715 773480.649 1126463.04 891637.653 1022926.713 712364.016 722381.319 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 33855.606 93425.439 44026.398 357827.922 62636.667 710385.729 1000 741733.482 1008556.635 253253.19 25769.928 38953.629 298556.532 1000 236169.645 188996.406 157182.453 181300.206 104042.133 1108410.3 13719.12 1319988.69 2462876.169 169306.89 581664.771 499612.227 407036.772 71571.789 5-Methylthioadenosine 40281714.94 8419954.947 37697882.85 12040865.36 27219309.45 83400470.91 14797144.86 22550476.81 40819790.69 18269127 35699795.73 36390145.56 18423391.94 7439392.794 4760381.493 7994102.094 4132448.958 6278948.169 4604820.312 49631415.62 3767545.353 11291521.42 12003564.83 5890586.16 6165497.967 6605713.275 12626292.96 13040237.02 N-acetylneuraminic acid 174412309.2 183081311.8 251326019.5 170442893.5 201631360.4 198447930.4 90074006.3 149878862.5 182173677.6 116106495.3 219485591.6 216335948.1 170420915.8 87832731.85 129288479.2 132229486.6 147097858.4 130398254.3 107028652.1 123275833.8 42948216.54 167980067.1 153311206.1 86463504.4 122081948.3 132521397 107738508.6 98942278.58 NeuNGc 299091.3 401001.36 628219.104 184688.973 392899.422 318532.683 388909.011 498436.614 277790.07 244082.142 574857.996 491852.664 293383.419 520260.246 21008.871 47460.177 20495.49 24530.292 23044.437 48084.288 1000 1000 25759.071 15661.971 1000 19713.222 36919.698 21616.452 thiamine 1869068.676 6037731.732 3354465.015 1216852.041 682455.999 924963.327 545104.422 2000862.711 2817587.907 679049.526 5318557.632 2751874.356 2046861.375 1129855.962 3916822.872 3125320.248 4115026.035 2862364.026 1753923.042 1054994.997 770954.67 2561546.007 1290498.954 767740.68 5307638.082 3343827.651 799294.551 381201.009 S-(2-Methylpropanoyl)-dihydrolipoamide 47953930.59 33548497.6 51022744.49 52714008.21 41178519.39 62943793.22 16950387.3 46593833.16 55218718.3 53820868.82 63279140.24 49026033.09 39236924.36 21826414.77 25464006.02 83737920.71 41286470.33 56944194.67 29807553.04 36435375 5496223.848 71971341.02 59076935.44 40528826.87 47181253.64 44529093.19 39313840.8 33348592.21 12S-HHT 518484.09 351569.157 597343.704 364529.721 289385.658 357183.162 243213.228 287984.937 323186.793 536214.942 777804.066 490875.462 374253.978 344101.467 286303.083 478640.202 663773.955 272514.153 600444.78 294266.238 264882.39 493754.382 633953.016 354780.657 505594.908 444830.709 370208.61 308466.903 3(S)10(R)-OH-octadeca-6-trans-412-cis-trienoate 1252897.428 893802.249 1132954.452 905062.962 662920.095 1037856.225 989989.686 787684.461 898393.38 1280847.48 1931410.143 1173810.933 1035881.589 1018416.399 598986.708 865660.002 1529113.947 932980.797 1063515.369 738401.643 683774.523 741070.761 1034975.025 901400.235 654379.845 1027130.862 690979.917 1043705.007 CDP-ethanolamine 426668.04 31311.189 191561.154 2118618.516 322496.742 1044917.991 1359970.692 126316.932 371864.01 2436104.526 987644.457 873601.38 457787.79 562765.518 17848.182 399322.395 307927.641 2678095.779 1725515.112 379126.566 715576.47 1053454.446 1211682.921 2031301.635 389020.803 175046.733 1458271.833 2063557.236 beta-1-4-mannose-N-acetylglucosamine 1024475.508 182075.331 96692.13 1000 233315.022 105840.444 41246.361 184211.865 62831.307 405443.511 85093.362 91470.18 1000 1000 253861.014 41650.926 27555.489 1000 1000 32796.09 1000 1000 1000 1000 1000 26637.354 1000 1000 CMP-N-trimethyl-2-aminoethylphosphonate 189442.524 56119.692 107773.8 68828.256 75288.24 96921.888 1000 22709.142 126144.762 21373.746 434248.686 418602.78 1000 1000 1000 1000 1000 1000 1000 42980.85 1000 1000 1000 1000 1000 1000 95570.844 1000 CDPcholine 994248.285 483753.6 1199273.613 465990.906 516396.999 1405896.786 666406.185 812220.384 997127.22 643249.836 1856775.276 1852559.394 323098.596 270942.684 236952.48 102806.682 166485.636 278716.533 209110.608 1146243.777 265162.422 250493.775 277871.124 161309.343 287038.464 216418.83 865951.554 480183.345 5-S-glutathionyl-dopamine 1000 1000 40191.612 1000 232325.502 377734.212 124551.18 1000 1000 52687.722 23878.554 366399.948 1000 395163.951 106419.456 560015.652 363799.992 852350.07 1113353.412 2750724.96 3451367.142 594720.498 1743037.455 700879.488 377672.673 528966.156 1093186.53 1448278.971 GSSG 79954889.04 75642205.98 112289191.9 52353739.57 81894981.67 139265908.3 19629405.46 89800269.16 144397024.4 49748422.96 97771117.07 110300486 74532176 39856105.75 61233178.5 56058238.04 27801700.52 49648514.89 39682126.37 129932507.6 11644474.63 81012929.06 109707014.8 42507058.12 75241786.95 81414695.78 50286849.33 54205856.35 CMP-N-acetyl-beta-neuraminate 7340091.273 7480170.369 11778828.13 5172016.818 8342016.015 14442508.09 1421663.517 9902016.513 14446135.17 4835167.329 9446945.64 10431231.79 7390695.426 3105099.657 5460957.354 5399746.056 2243443.59 4881236.571 3444491.667 12694138.16 838156.755 8146827.276 10580769.51 3940559.541 7415456.451 7918598.376 4376696.313 4928192.115 NAD+ 956883139.2 460267593.5 741060549.9 636230936.3 709455224.2 514922961.1 219643297.1 537109400 1029162263 675850624.4 975545238.4 1003052159 393182678.2 363598680.4 1001974762 629847345.6 746172685.8 424311377.6 545739561.6 741333251.1 187644970 621357238.6 1170046359 474911225.2 996514714.1 1157010339 525138738.3 347647313.5 NADP+ 563271.093 346520.994 546915.462 344269.758 619173.783 653771.052 49293.387 549669.465 823730.256 751676.931 480606.291 667248.603 455592.684 68768.688 431161.008 600430.299 511592.076 227297.22 517530.222 722376.195 96914.724 1188523.602 1544772.78 406770.729 329277.357 613737.609 462357.033 101525.484 25-hydroxyvitamin D3-26-23-lactone 452539.026 177362.616 460324.338 148034.856 130857.33 117926.898 84057.555 435718.647 638156.928 496208.382 655629.909 771516.459 167176.068 117767.802 100411.059 25434.318 48615.069 6744.024 29758.719 13015.548 1000 33101.445 89523.246 17067.024 43254.474 71845.758 28625.088 28512.468 24-oxo-1alpha-23-25-trihydroxyvitamin D3 301587.696 77837.592 371823.804 50373.621 79097.955 44047.458 47817.066 220360.899 293097.354 161538.525 261374.475 328385.247 52640.73 40955.316 7838.76 1000 1000 1000 13017.303 1000 1000 13931.742 8277.381 1000 1000 1000 4138.062 5572.776 Flavin adenine dinucleotide oxidized 84478.935 121427.898 119599.68 144621.051 91737.738 22484.334 1000 190686.09 42354.42 63863.826 26918.022 148223.484 144005.826 1000 49511.91 200995.68 76573.458 25198.56 141225.366 146865.972 41593.356 273308.046 136229.658 70525.803 118619.736 172042.074 117035.706 21459.132 13-carboxy-gama-tocopherol 984952.449 724481.709 877681.05 872652.666 972402.108 925942.914 903598.02 880064.595 913673.919 919184.958 972260.697 968583.762 874547.544 892522.722 940537.671 886130.772 905304.981 821917.086 993130.884 871530.378 1044160.074 998571.705 781058.298 945914.121 820296.942 1044558.435 940165.719 895485.843 C4H9NO2(4) 15577312.76 23867770.96 15766652.88 20221763.27 20885414.28 16879463.78 18242902.93 17727118.85 18091487.47 14955315.58 15991458.02 17224269.85 23746485.67 21248391.71 4257164.22 3347112.246 4090242.18 3952097.016 4080013.89 4103262.192 4717231.908 3628457.043 4338493.773 4053777.303 4234660.149 4222624.752 4000284.78 4092626.55 Ureidopropionic acid/Glycyl-glycine 5947135.893 7993407.042 12048185.05 31813952.45 7217593.632 21306407.05 7523002.281 8433109.803 12866356.52 19670436.08 18994170.06 14167388.16 29147209.28 6388860.591 7130962.542 11281616.78 19287829.53 17490741.5 14915166.48 13022226.09 5099955.372 15433239.17 23847100.36 4303526.52 23608033.54 24337318.91 20937957.48 10990114.25 histamine 998773.032 1328954.709 925306.338 1289096.436 872559.447 1013103.984 852395.808 1112077.899 1043046.021 677231.367 1088415.675 1478251.401 1216333.848 1790316.849 2192313.906 1450949.055 1738185.498 1410229.437 1489301.031 1200763.443 2077121.568 1770276.195 1587697.131 1596772.233 2014723.977 1894260.459 1498372.932 1743063.276 acetamidopropanal 991774950 957381632.2 1226585910 1629484074 983713563.2 2042846383 604641342.2 1264998823 1376894716 1609272342 913986572.9 918161987.1 1248665062 771835586.4 638007753.9 1942165854 883759955 1472278754 1122503799 1255691939 224918478.9 1456997686 1699641528 1196336514 1157917166 1182667236 1325608124 1021770366 Ornithine 10404777.19 17225564.1 10410995.08 16316357.47 9931835.289 14805481.84 9716176.782 17646111.95 17346383.39 14425683.23 9392576.286 14727342.22 20406201.01 16426296.14 3115434.309 4523998.233 2645800.869 2798849.628 2442913.617 3485658.603 1672828.944 5536503.852 7432685.142 4215589.974 5738609.517 4928324.718 4404258.177 3055898.244 3-Ureidoisobutyrate/Glycylsarcosine 2200404893 991912750.5 1045825684 1538425986 948075114.1 2046505548 871610799.5 1087753245 1512484829 1749864000 2736595904 1290472176 1106537720 1135715805 2400682347 2287587909 2449212057 1906323787 1650242995 2582174351 1806282038 2600645360 2515043875 1651450213 2430850538 2198518359 1738899931 1572788879 C6H11NO3(4) 12713481.66 17253372.25 14053292.95 13241221.88 13912679.23 11344453.41 13226404.86 15203723.96 15893347.34 15015092.69 16915327.09 15449373.6 14546976.84 16109913.61 3020834.598 2637809.967 3286345.725 3098695.023 3391174.452 3618313.782 3813902.229 2938355.817 3925583.553 2952623.967 3686444.964 3512067.177 3709970.121 3393198.216 (R)-mevalonate 12303788.11 5195282.076 5335276.761 8341173.597 5199977.325 10941943.38 4469241.27 5740353.948 8140471.815 9756297.195 15280016.81 6621056.85 5735865.819 6196616.142 13540501.68 12450446.94 13499264.32 10189514.37 9056622.285 14240717.96 10164572.48 14456968.57 13961654.25 9255070.578 13554292.7 11790016.25 9473732.583 8571575.37 acetylcholine/4-(trimethylammonio)butanoate 41581137.49 61657985.57 71899136.68 73232753.09 48668635.27 91710072.55 29024071.57 65151250.3 82924550.33 74500876.65 56344761.59 53360389.59 66821163.03 38375079.84 74617624.36 99081560.32 90254618.47 110465601.6 95346967.89 106926138 8911101.516 115553851.7 161612363.5 55588625.59 75807469.55 85654674.53 58305800.85 22804172.91 isoputreanine/putreanine 28549749.58 38625931.87 32279583.26 39325502.1 30346954.43 34650190.82 22978836.44 36728980.74 43530967.98 40415749.7 30457153.18 36531467.58 34169566.44 28993278.82 13357157.65 19039491.43 10585352.41 18141869.45 11485061.22 16013158.28 9793411.02 17746337.82 18640188.88 13024704.59 14320799.34 13558084.37 14458602.8 13665928.45 Glycylproline/L-Prolinylglycine 4231513.884 9275042.859 7637431.173 7173779.355 7341954.159 4316511.372 6736937.391 8268735.318 8915373.108 7222885.608 5736649.926 8607754.41 8823251.733 7975436.094 5717503.842 4394752.44 5292489.093 5363091.375 5589013.662 2429207.496 5467472.205 4768485.663 3568234.644 4454056.068 5606550.03 6574840.413 5048126.559 5512792.824 N-Acetylmethionine 3788531.865 2703724.779 3708175.086 2688904.176 4142256.351 1973208.474 2601639.633 4035533.277 5202637.893 3302388.048 5685526.62 5903917.722 4324428.084 3057738.045 2922720.525 2718098.061 3808887.09 2858457.696 2052791.151 2384206.08 2216210.94 3943750.089 2994923.175 2582027.172 3114431.841 3305982.582 2664423.108 3821180.253 Pyridoxine/Norepinephrine-1 1795264844 2338204038 1920043552 1836362078 1870898082 1551970966 1622705023 2019593309 2407478030 1836734857 2423930117 2315205174 2156953857 2027308523 2793316521 2207834716 2772349576 2168611378 2231779689 2047931815 2013407056 2384266032 2380371531 1991283651 2563430231 2698373054 1890349698 2179712387 Glycylleucine 3293096.364 3704156.838 3036375.378 3376856.508 3204378.498 3389433.069 3084652.176 3470604.915 3990110.637 3246613.782 4185256.416 3175878.567 3934405.713 3535287.444 2517106.263 1863784.914 2608825.917 1824557.127 1900802.1 2090168.202 2357947.377 1839136.95 2006991.231 1750229.673 2491118.682 2502332.547 2794958.664 2110402.293 gama-L-glutamyl-L-alanine/5-L-Glutamyl-L-alanine-1 3356894.796 2163345.744 2598720.372 2992983.9 2391411.432 6532744.761 1034166.102 2081708.085 4214724.384 3643932.972 5030369.577 2703243.732 2464553.889 1892179.266 332239.548 819455.622 364198.377 128216.349 113365.911 985680.351 63531.249 942014.388 1293891.039 205264.935 552242.952 276810.477 565507.794 246739.845 C9H8O3(3) 424804776.7 574013483.3 467015973.9 482735490.2 439615769.9 371323490.1 402857411.8 505984824.6 584496825.4 455645317.8 541182923.8 528216682.4 577009126.2 482057949.1 601667273.2 431358672.4 618702522.1 450904760.4 494649099 425220042.8 484411449 525544574.6 521366879.8 435875649.2 599437614.8 600230486 416972732.8 445222708.1 Adrenaline/L-Normetanephrine 13548436.63 17690397.84 14675758.64 12877341.81 15686182.15 11941122.23 10916240.58 15459055.74 20121967.5 12831326.54 16690302.21 16165939.29 14303410.55 12150559.8 15672392.78 12528028.09 15826461.56 13450178.16 13865014.14 11215005.59 11086961.85 14899013.12 14344918.3 9008586.945 13453100.71 14954471.48 9668322.396 12072641.15 pseudoecgonine/ecgonine 263894.694 131318.58 251971.092 240513.486 223684.368 363000.96 169652.643 145022.022 174429.036 193761.807 145242.801 334189.713 281220.063 141381.162 130054.107 73662.66 104597.592 92010.948 17921.37 26139.378 33565.992 19898.928 83582.799 67777.191 67382.964 29523.429 27319.674 31239.738 limonene/(+)-alpha-pinene 1008537.588 667823.592 1039230.732 649293.795 723063.816 787231.269 800215.326 1284961.548 1139727.846 1005980.187 1791095.949 1468608.69 945537.201 820867.887 751979.52 865669.203 1183388.268 857951.925 693727.434 620072.772 584070.615 805304.721 788992.74 604163.028 881313.765 741839.097 640345.392 659064.51 indole-3-acetate/(5-hydroxyindol-3-yl)acetaldehyde 244999192.7 221638663.3 98067187.53 222958938 173337202 149141483.4 228614575.5 248395735.7 298814251.6 290704667.7 169622300.6 210172235.4 174544972.7 250748621 353978517.9 283190284.1 348261270.9 270719093.5 305207590.7 268172537.9 308228786.7 299565892.6 250482468.2 254919566.8 285418365.6 276927554.4 239283953.5 226390885.4 (-)-Salsolinol/NN-dimethyldopaminequinone-1 2317785.885 1934397.441 3556426.233 2164851.237 2106320.907 2455049.352 1597714.791 2012766.585 2569054.005 1817684.595 2332399.134 2547578.643 2113480.629 1669582.887 12484644.3 2735050.521 10780254.5 2162708.856 2571375.09 2972922.753 2366057.376 8556305.166 8906175.633 8174856.78 7557768.228 8744982.753 2210797.632 2007717.231 L-kynurenine 9738303.09 12019488.95 11678697.56 10788367.85 9971736.564 20503442.39 8409172.713 12051581.83 15548290.25 23503264.83 16225883.89 16668337.64 13758859.99 10832724.32 4507013.61 1655943.708 4648036.413 1269694.359 1608212.532 3842685.48 17106703.79 4679329.419 4969951.776 4234670.655 4915862.463 4641397.605 2258925.099 1533635.502 methyl indole-3-acetate 5098471.644 6673709.886 5804543.094 6412988.637 5348239.281 5105187.981 5095327.824 6050591.676 7960177.383 6392308.353 7334095.356 6668577.558 7351566.495 5612701.188 7031401.995 5783230.449 7291704.174 6323665.206 6465690.162 5347680.504 5568458.403 6880563.942 6678460.236 5723103.615 7727277.921 7077832.392 5435523.129 5826040.98 sphingosine/3-dehydrosphinganine 2728881.567 2143901.628 3822304.053 2291417.211 3389711.025 3019794.882 2282242.581 3401975.844 3979313.793 5179689.93 4213630.821 5188442.544 2133455.028 4894821.198 5148247.647 18749073.38 12042532.21 4416948.117 13894729.88 6733528.947 2585893.788 15084702.06 13843587.79 12583821.59 8368191.879 7905823.869 11913252.68 6388674.33 3-oxo-10(R)-hydroxy-octadeca-6E8E12Z-trienoate/3-oxo-10(S)-hydroxy-octadeca-6E8E12Z-trienoate 1241678.472 2115529.215 1216855.857 1990317.678 829894.62 1062670.521 772015.137 912408.549 1007411.34 1282054.284 2228767.269 1526801.604 1238884.287 1088603.349 1564606.506 1111482.747 1764655.392 1130299.653 1250656.554 953270.166 1136722.008 1901935.428 1192839.729 1131107.064 1676483.364 2293541.058 1026080.865 1193944.188 C18H32O4(3) 2349239.265 1738414.608 2373846.231 1956433.035 1446518.376 2038733.76 2047581.597 1758709.374 1752163.221 2301217.791 3473939.94 2276783.169 2113367.442 2126370.639 999810.852 1397058.705 2536165.935 1517416.329 1382656.575 1046204.157 926375.625 1165287.246 1450785.807 1216198.137 1284635.271 1438482.885 919732.98 1271363.223 C20H28O(5) 72330.285 96029.472 360725.316 81756.516 112735.752 227337.654 94895.91 106796.7 112665.264 128032.11 371847.51 774986.871 84808.794 143049.552 60148.863 60660.042 68982.924 39873.036 124493.439 117124.797 92678.493 43997.733 128170.218 91943.643 131433.381 113363.829 140287.77 141801.039 C20H30O(4) 26643.465 15551.64 442012.473 20781.102 34338.405 15790.161 12175.956 8814.672 9620.91 1000 395347.467 1379304.675 14919.351 16437.894 19093.905 1000 1000 14510.34 30634.743 19570.71 1000 14432.808 6445.413 1000 12035.322 42417.708 26260.968 63297.807 C20H28O2(7) 678041.274 1103793.498 860757.513 1065153.117 950195.163 1662000.129 814521.882 952412.211 937906.26 1283151.828 1275142.326 2201065.317 1131529.965 959484.882 263593.668 485285.748 315719.115 734306.565 475076.181 568725.381 434700.102 337317.006 439214.985 303343.56 214425.795 813434.388 439714.443 863134.974 C27H44O2(5) 7228225.236 2059867.992 5018505.213 1880330.892 3309519.36 1902701.334 2623142.661 5647295.742 4653153.381 4601191.365 5240556.768 6835050.39 1802499.993 1950664.269 1537489.026 2177808.489 1660908.264 1836515.151 1479594.78 1531209.801 2295484.095 1427806.185 1823559.273 2343481.677 2518978.137 1982997.885 2377846.182 1650099.198 C27H46O2(5) 137021.625 26465.247 198931.455 41068.113 68887.527 1000 4133.547 149039.715 150752.988 210675.477 180715.044 247315.701 9920.427 21006.363 1000 3490.344 19225.629 1000 9451.422 12063.258 15548.679 4752 6195.258 13516.605 5192.964 4062.813 29864.589 4211.196 C27H44O3(5) 2327535.642 1920816.222 4609544.685 1424837.55 1776927.666 2474596.113 534681.513 2921614.209 3922745.529 3454986.96 2584072.437 3208235.223 3072511.308 606268.653 1424652.915 5964816.489 5943787.833 1550022.72 2347788.669 6408309.948 2426988.981 3630192.66 5297711.943 1695136.965 4410524.649 5509011.129 12533737.1 1031760.453 C27H42O4(3) 594839.082 318030.276 823647.42 224899.887 306055.653 249515.478 111012.987 662611.698 898228.545 630102.45 701326.482 684946.398 294720.849 128315.226 266057.349 445159.074 452369.349 29238.402 281580.108 472893.702 7102.881 453831.804 750625.971 168794.403 606449.814 443572.719 435666.075 115206.492 5beta-cholestane-3alpha-7alpha-12alpha-25-tetrol/5beta-cholestane-3alpha-7alpha-12alpha-26-tetrol 18257.88 1910.058 13017.921 1000 18858.969 6355.08 1000 2394.162 1000 1000 1000 1000 1000 1000 8603.034 5232.24 78701.418 2364.93 14959.827 1000 1000 11101.545 5481.618 2856.6 1000 26060.094 1000 7698.96 5-guanidino-2-oxopentanoic acid 20759051.57 18509971.33 16928590.25 20385091.59 16765380.29 18176930.04 27631342.42 18697593.74 14662239.05 20352277.19 16301031.15 12177751.46 18219705.46 23001591.83 28502720.25 23070646.19 23539789.76 25294850.47 24002936.37 23298905.87 36302499.28 20716714.61 18860017.78 25105621.79 24713252.72 22941573.07 25388755.87 24838520.86 phenylacetaldehyde 14967833.08 20530687.6 15987952.67 17125882.45 15982252.61 13527319.42 14036741.79 18373055.63 21012233.29 15939527.35 19429747.35 18411882.81 20465710.48 17434824.52 21377175.78 14786414.05 22051085 15467541.89 17609210.06 15526799.53 17426397.71 18380370.95 19158149.84 15582363.47 21287785.52 21018422.99 15069430.43 15520397.54 L-serine 202791749.1 284981016.9 236696663.2 233035037.1 225748596.9 193379267.9 213336102.8 291888373.4 305321340.3 247047832.9 230421200.5 281782271.3 300812235.6 249840119.5 261982260.8 204704076.8 250348598.9 213060490.8 214156361.4 192571995.2 209284891.8 227890814.1 204832875.7 196900378.8 258436092.9 242371999.5 212065212.4 241052637.8 L-cysteine 234549.534 1468024.989 888078.663 1084748.349 632974.17 1551491.208 293224.545 3120295.026 3744293.064 1414321.164 385012.428 440901.15 1184845.662 653949.891 1316482.248 831289.083 1022985.759 638106.759 589877.166 3222318.699 864482.871 1970703.84 3757045.584 620976.516 2051570.334 2005431.579 1121133.069 446611.011 NN-dimethylglycine 10184060.71 14778023.84 10292039.25 12234471.47 12439816.06 9695773.905 11985103.31 10663837.24 10150863.58 9014127.909 9910554.375 11894449.67 13202733.81 13311195.54 2085002.25 1519275.321 2121640.509 1848672.75 2102642.748 2036749.497 2337515.43 1675599.006 1891311.243 1917985.062 2062396.584 1871142.648 1807983.357 1933400.406 L-asparagine 5784786.06 7951879.464 11702423.39 31149696.93 6915813.858 20965936.02 7287252.492 8282423.235 12626878.66 19290774.81 18328452.14 13601495.04 28544726.65 6246694.032 7049850.588 11083029.35 18851027.78 17117456.54 14715406.75 12606469.4 4942668.519 15051877.7 23268901.86 4168694.736 23052469.06 23716787.76 20283527.05 10780553.21 L-homocysteine 773082.294 967053.45 882566.28 559352.418 482781.858 418187.589 483347.166 992488.335 949304.85 563134.335 680314.836 609572.163 857531.364 696572.424 1000 1000 17536.392 16933.56 1000 1000 1000 1000 1000 1000 17771.802 1000 1000 1000 choline 1920372371 2709531794 2240265842 2332112820 2159972326 1817929133 1533884175 2405183847 2928770045 2970919264 3210896553 2837824791 2512010041 2408794014 2682367928 2441412607 2999616955 2937457886 3324040711 2028740291 2006747168 2856592711 3417254760 2641137259 2592897573 2719267439 1675397071 1967611270 L-methionine 723978595.6 1013306513 813301073 830955290.9 761420426.6 635270258.1 667577615.5 941488847.2 1096487095 815171977 893318554.2 970260202.4 1032411984 825747150.4 1086130148 831814930.6 1087710291 804228184.3 848781251.8 724943345.5 819078240.1 904322994 923917944.7 781716183.5 1043399283 1069718861 741521124.5 858877576.1 L-histidine 1406617697 2335166262 1845147039 2032364058 1578284398 1814996782 1735323059 2060524134 2391953281 1823358582 2206911601 1942115234 2404204836 2073680225 3283551575 2100959264 2805861803 2243573094 2404472618 2337473573 2396968892 2304882390 2336910716 1985084304 2953875976 2864326846 2051559177 2119569269 L-phenylalanine 5124395534 6950934655 5703982200 6212852022 5339604431 5045912836 5062788381 6391190495 7364387959 5926807367 6972881674 6708183968 7296082424 5837684296 7299374450 6012921623 7802933140 6151885790 6253669134 5307064364 5652992177 6553149546 6692482226 5569194978 7493067791 7341351435 5441223642 5823950606 Biotin 2168991.696 2366187.549 2714585.337 1973703 1899121.335 1913753.511 1528514.034 2360987.556 1554313.284 1993042.185 2800217.484 2549525.631 1628705.325 1590527.286 483022.887 670726.839 1614986.133 468389.754 607861.227 600979.677 50587.575 506433.564 422165.007 76325.826 586914.156 749301.882 290216.4 49520.163 S-Adenosyl-L-homocysteine 13200213 8711569.833 19170867.55 15103812.59 12471758.13 15699172.27 4495329.915 10996305.7 23138855.43 15170725.89 25239779.57 31563553.49 12587502.67 7715585.625 14125794.33 11831556.59 23804279.52 10417408.34 6854025.822 17300980.34 3921024.624 13936441.46 33079817.63 8485663.968 28087401.92 35923788.91 20568724.59 10899498.29 S-adenosyl-L-methionine 66800576.49 36142151.44 75824284.48 68114309.07 64819013.31 33551896.8 23570760.6 49631646.35 86457541.11 73864196.52 74569686.9 73128881.14 35899764.19 28765759.23 60642292.04 18397441.96 38916911.61 30227750.15 14050716.44 43059644.6 15561560.3 27456930.07 62275193.65 16826474.4 38600681.96 53974186.28 28671142.61 22350261.01 Riboflavin 27814077.78 43522272.11 35078503.98 27492637.66 28230552.53 10385523.66 28596080.6 34694544.46 43607321.32 27253788.88 44051884.68 36882811.61 37561081.48 33081721.15 29306310.55 36646582.02 36826301.12 35824643.22 41914044.02 36962612.13 39762293.3 31579340.03 28499893.28 23688347.52 42282261.74 40659305.77 32215759.48 43635357.11 Folate 14780967.52 18453335.12 11596463.01 14147333.94 14267112.26 8570396.424 13458442.41 15358089.43 13356051.79 12839076.22 15882628.03 16141136.97 14303134.91 17623493.95 23717520.96 14759637.54 23493854.9 13985488.66 19960163.2 13393991.5 19791961.39 15351241.86 16602023.98 14445427.67 22225953.27 21927122.88 11125870.07 15076352.5 L-threonine 637278957 845940316 739149604.5 770480425.8 657393034.7 706170425.2 600311601.6 855546323 1009787443 777403341.2 781598175.9 895387724 955977839.8 692119955.2 887489151 702920370.6 829650598.6 701315748.6 713211773.7 678597011.7 685706794.3 813285104.2 861127496.6 677929490.5 923052155.2 939929567.4 753737503.8 747318599.7 glycine betaine 1600080315 1877820453 1799295249 1567536454 1626652998 1377561515 1250811716 1963948779 2189147865 1643595704 2036407082 2114856398 1746140492 1486841526 430011953.5 724795939.8 535599907.8 691925839.9 825480378 715655291.2 309576837.8 790672319.7 1049862385 600850905 426230957.5 516968053 390890640.9 267538794.9 L-glutamine 2214014702 998443429.3 1056854965 1549736564 961723775.7 2058840589 875462773.8 1096713105 1526058706 1763076052 2767030638 1304693826 1116607879 1146289500 2422267175 2309483615 2471146695 1926140259 1663580865 2597883322 1818318266 2624641002 2532077578 1668983965 2453965107 2217018549 1752990458 1592025632 L-tyrosine 1542986402 2021592840 1681474473 1766522509 1559622170 1327556343 1452461890 1834162130 2077250131 1647940764 1927168786 1897775900 2058981753 1718088141 2166870731 1573011904 2211457413 1626566838 1814721680 1506567118 1734369954 1881336382 1851208125 1555255114 2125550321 2105788580 1494556161 1581986914 L-alanine 537806610.7 358397936.2 369014704.1 407110252.1 311077383 523812611.4 241413345.5 405894579.4 519728435.9 433365239.6 665892666.5 428218825 439485108.6 319069739.7 546250345.5 518127441.3 590611382.3 423806546.4 388886387.3 555064842.5 414893531.2 549821962.7 618747872.7 397251185 575667510.8 563987427.7 449490854.8 399997852.1 L-proline 991774950 957381632.2 1226585910 1629484074 983713563.2 2042846383 604641342.2 1264998823 1376894716 1609272342 913986572.9 918161987.1 1248665062 771835586.4 638007753.9 1942165854 883759955 1472278754 1122503799 1255691939 224918478.9 1456997686 1699641528 1196336514 1157917166 1182667236 1325608124 1021770366 adenosine 11526151.23 2339745.507 6342456.519 6046183.959 6622347.831 18326033.96 3541975.029 2445212.148 2580318.987 4288760.892 2759365.74 4896915.072 4782481.038 3107264.346 7412848.914 21606392.42 7780060.149 19316007.05 18367291.29 42514194.69 5279804.901 9127326.525 18444383.33 33347172.63 16289590.38 13868704.84 45125420.13 24025818.72 2-deoxycytidine 3404476.857 1971047.502 2931501.819 1928940.306 2056539.105 2722508.289 1658786.973 2668140.366 1879708.086 1550541.966 2772866.901 2547030.645 1830658.917 2081586.447 1058550.327 2766089.451 784211.865 603631.305 1453255.701 1718831.709 302618.952 1399563.81 973681.866 566582.067 1265080.578 1019849.517 2378606.238 487999.914 adenine 10126394.21 10562613.95 10861082.21 9324629.655 8047781.865 11722695.66 7051065.756 9907975.458 9160747.029 7296134.805 12010261.03 11021111.2 9758361.21 6998732.631 10154113.55 11273327.3 9424476.162 9864063.297 9244469.694 12482977.99 7008492.978 9848981.4 9563198.367 10079114.99 9170887.893 10082649.31 11461879.69 8942017.842 Guanine 1259918.574 1108121.16 1477206.564 1731646.032 1422679.923 2120079.813 905305.185 1602441.252 1177700.01 1359223.98 909046.677 1124044.986 1531767.51 920949.789 632897.136 1000477.248 740710.698 1115311.347 1042040.727 1469483.445 759708.657 793284.714 1172227.392 857343.642 675481.164 718744.2 1096311.093 773497.893 cytosine 45056677.15 36987823.05 45454366.25 33979321.58 35004534.2 43394293.64 29336736.75 42864210.95 35543195.81 29879939.29 47227544.17 44447915.09 36562951.9 36233480.16 20099173 39742201.32 18801368.15 18264404.09 27008587.95 31024051.43 17399575.35 25879366.27 22104758.01 17415122.9 26006629.63 23179634.9 33748012.85 17609890.97 thymine/imidazol-4-ylacetate 5690307.114 6297460.41 6672920.562 4178291.745 6974302.014 3391277.415 5501587.389 6748291.935 7160551.722 6610785.309 8778712.443 6989373.801 4910604.639 8330589.747 2172385.824 3300897.945 2767488.807 1303177.422 2268308.274 2003628.537 842412.261 2255403.693 1970557.467 2028174.843 3274062.075 2635243.56 3675020.157 1805087.379 (R)-carnitine 267071373.8 477664423.2 466790631.4 386439684.5 294449475.9 588391364.9 279113145.1 448026315.3 495147382.6 368195129.6 406135715.9 312373892.5 411350962.5 335136971.4 75808504.51 91290819.46 112798721.1 66916918.49 58222193.79 95731348.92 33439555.49 110028253 73739141.17 73979129.27 54093118.88 69386462.05 52712679.09 63916105.21 O-acetylcarnitine 143742121.1 211869656.1 371297484 335371680.6 215094841.8 450178522.6 329669170.6 241691722.9 196664249.7 397664218.5 111982517.6 167393658.2 262000655.1 263490623.2 24456877.3 63317573.36 57861279.36 70870674.64 49778122.82 87015874.95 26927256.26 42657237.05 25113970.28 32603131.86 16189683.1 20964356.33 34295188.27 53301203.47 propionyl-carnitine 70897900.51 107621705 109750022.8 121859255.4 86413906.33 217810081.9 85841016.55 129774052.4 156710522.4 168596840.2 93861334.67 104491420.1 119675324 98725893.72 29473279.85 47616995.34 59809563.19 66644348.43 66994303.25 61943583.7 11896599.27 130018410.5 159426323.8 88333208.77 58996413.57 68565734.51 42418709.21 81561432.18 butyryl carnitine 43498912.93 80786522.77 56190425.05 54661420.11 57409846.26 63437087.36 47221250.23 56619131.79 74814571.21 52228116.41 57859261.34 54580734.39 64974928.48 65864940.22 9996994.005 13770730.06 10040229.53 6109283.778 6808227.219 12313465.1 3559804.194 13234207.5 10872301.55 6573615.03 9508048.278 12049514.82 8602332.696 9177922.032 3-Hydroxybutyrylcarnitine 9148553.133 3778090.728 7405641.465 5115715.467 8553481.071 8785381.773 8041640.163 6121072.614 7571805.558 6023077.398 11900071.66 11734949.89 6416139.516 6088176.765 3831410.655 3507445.455 4964102.409 4538735.979 2947564.293 8077064.742 4402160.919 6378071.619 5111319.651 4978372.764 3656306.817 3494344.293 4754487.255 7354637.307 succinyl carnitine 183936210.8 88865824.2 165298578.1 84473765.11 165897803.4 165393424.2 164263145.7 130799563.5 164682635.2 110668434.9 244829453.4 270898632.4 141380446 124225555.9 140036715.1 113268437.6 143578514.5 138290412.2 88522572.54 186228672.5 143101884.3 176515353 124203540.1 145273706.2 118687285.4 114441128.7 122043609.9 180602163.5 tiglyl carnitine 791709.954 1173233.109 677956.848 1017681.291 925548.108 2078851.743 1050765.981 2082495.861 1922661.426 4311560.787 1416892.86 1531967.409 2115009.345 1392900.597 278097.825 281928.954 409359.105 401918.241 353311.551 570202.389 255469.719 1894048.068 1894918.821 2299333.464 619096.824 935691.072 622186.452 967292.844 3-hydroxy-isovaleryl carnitine 1402496.787 1599084.357 1736973.945 2049934.902 1544764.194 2973276.978 1683511.737 3366367.218 2552961.075 4676910.828 1155281.532 2408418.24 3088393.806 2584627.962 57360.384 855308.067 445314.303 894757.191 1246187.649 1401765.141 276823.638 4003658.778 4591838.214 4654645.77 1001725.593 1651355.139 2073832.587 2387567.79 glutaryl carnitine 389123005.5 142175102 296546891.7 167452684.8 360194785.4 330976539.8 303255734.1 240935702.1 319576057.6 212843616 523742867.3 542550558.7 255938161.2 232825915.6 188857836.6 178934891.6 223076286.4 213861299.2 136038164.2 367492680.7 198437681.5 309234281.2 248108978.7 240536340.8 185549313.5 180342683.9 208837709.5 340079201.7 octenoyl carnitine 7767.69 60816.567 22412.256 35964.936 6360.951 76496.025 49372.887 19648.209 12076.77 26008.878 19379.232 13632.393 12324.228 16665.81 9938.934 9125.253 3801.9 3094.245 8633.241 4834.692 11119.317 9668.091 1000 8522.685 4573.32 1000 1733.76 9116.079 octanoyl carnitine/L-Octanoylcarnitine 285676.578 611044.116 453132.306 462509.835 444765.879 434753.874 469016.028 375532.482 384093.786 358797.228 479958.684 414581.256 512829.912 515109.561 47745.693 172240.746 96614.919 24767.925 65482.92 38551.446 11374.407 84308.895 111406.854 61426.974 89331.543 78313.614 37613.496 38664.198 decenoyl carnitine 8052.318 58300.659 32914.068 44166.333 27075.45 23571.39 71788.731 21357.246 12417.732 39093.354 39581.901 35053.554 60017.358 68551.464 1000 1000 1000 1000 1000 3818.61 7476.555 1000 1000 1000 1000 1000 7619.976 1000 decanoyl carnitine 90109.194 220155.288 161182.161 228565.317 212673.054 189267.696 240015.99 130349.349 103723.476 159634.575 127525.629 96623.94 220765.026 206481.966 32158.923 131116.752 98924.436 20612.322 1000 57894.294 11169.642 75380.841 98782.077 14668.116 27637.266 71337.135 57092.853 7989.912 tetradecenoyl carnitine 1039383.798 219097.869 1332890.415 532099.272 441529.188 242016.798 275044.266 976593.273 1472574.942 1059072.105 1691350.662 1321987.194 241517.256 221788.932 304443.57 368482.761 347820.312 233637.708 274768.269 208084.155 528834.816 472173.81 352936.884 305275.935 489378.036 352415.331 179131.701 198502.623 pendtadenoyl carnitine 351577.26 310451.418 412377.756 411612.702 329918.559 506165.664 653983.371 219564.684 304742.625 504364.251 321475.464 325760.472 402823.056 337354.992 94555.428 111539.469 251138.295 197082.213 288319.29 136340.478 76034.535 187068.318 384310.254 193918.461 149095.245 124013.034 64857.606 86597.676 L-palmitoylcarnitine 636059.817 701313.399 771619.647 758911.161 610464.711 1263482.613 1407983.055 352501.056 323303.349 547103.685 294385.158 531485.799 723747.342 646872.429 326468.568 348476.886 859595.406 451460.775 704980.323 416879.856 135703.221 419535.078 869997.618 486154.005 123522.981 134353.356 198759.126 308887.236 3-hydroxyhexadecenoylcarnitine 1908051.138 10184.646 2788077.09 373107.906 420789.153 47512.968 374734.086 2129303.436 2974078.176 2275208.61 3239362.614 2926640.289 186932.55 308577.753 297782.337 428618.283 437082.33 243067.017 410409.417 224466.249 426971.748 645733.32 390262.332 493626.546 516581.919 500746.617 318320.856 354711.573 3-hydroxyhexadecanoylcarnitine 5860.764 30416.244 16930.998 18168.948 14651.205 32104.539 45809.523 20659.86 1000 1000 1000 1000 5862.018 13586.91 1000 5572.38 4951.665 1000 3109.68 1000 1000 1000 1000 1000 1000 1000 1000 1000 heptadecanoyl carnitine 257212.362 312509.067 263948.628 349967.073 230846.655 526635.513 623402.262 175543.146 176806.827 316480.656 214809.966 249747.264 305105.856 290382.051 69675.606 76613.358 183157.494 147799.428 215376.456 118964.604 81079.209 75113.319 158929.614 195030.627 69059.49 61230.876 61302.483 136517.838 stearoylcarnitine 1093778.7 1603794.624 1034254.188 1587710.706 1355063.541 2513806.47 2675528.529 791726.094 694661.55 962207.778 891317.493 970888.56 1339599.48 1568176.464 236228.94 246091.095 358195.764 529343.424 425885.031 319507.263 411590.451 278604.609 82957.623 398839.185 238351.623 174592.935 239288.832 544565.562 tetradecanoyl carnitine(myristoyl carnitine) 972549.057 1032420.984 1262246.442 1398729.678 996384.645 1548751.8 993641.784 866428.176 874326.687 1105473.261 868500.975 987204.282 1160973.375 871529.685 1031845.359 1329457.89 1604396.61 946921.569 1262965.377 1069049.652 216177.93 1135756.725 2256648.852 779452.611 482303.226 411972.336 416558.526 535751.415 trans-Hexadec-2-enoyl carnitine 661283.118 987568.119 797277.321 1181657.949 862987.128 1610145.813 1211320.182 462577.407 513391.191 738509.964 590982.222 637675.974 968801.946 973431.087 450622.323 663497.094 783615.252 854480.82 856640.775 785896.608 71727.354 609738.534 2080194.396 983050.896 177255.936 179326.671 278918.7 456199.914 alpha-linolenyl carnitine/gamma-linolenyl carnitine 26951.277 68408.775 25549.767 41349.789 26415.648 89913.672 63610.803 6978.513 18179.562 8753.664 6036.156 21713.328 57577.284 32636.991 1000 1000 7350.462 13948.125 1000 1000 1000 10124.049 21871.392 12320.091 1000 1000 1000 1000 Linoleyl carnitine/Linoelaidyl carnitine 129063.603 191515.716 156638.439 169980.879 144263.103 391519.389 282505.638 85817.169 88598.376 146578.212 79686.054 109133.931 161748.318 187639.941 85578.318 102151.875 122862.084 100561.047 100252.35 96261.222 9553.353 96340.788 268409.904 118585.542 6180.174 9725.562 47821.158 53998.506 Elaidic carnitine/Vaccenyl carnitine 1894529.007 2898642.399 1940431.626 2958242.133 2224835.43 5145561.897 3422005.362 1303740.501 1386157.221 1910098.44 1566686.301 1815752.601 2898137.019 2945635.593 1015125.534 1269002.238 1652368.152 2194655.454 1895619.444 2231829.288 413614.893 1166480.832 2728435.482 2263692.012 566207.373 482641.728 640283.562 1478213.493 lauroyl carnitine 154111.323 314784.333 268816.191 317836.893 258936.795 329137.893 209871.786 147959.061 191337.285 260398.065 113397.102 183329.688 346417.449 223062.672 232485.582 393079.413 391619.046 148745.61 235677.771 248011.767 37501.632 367986.84 274393.314 65308.551 184803.207 290118.33 186981.087 92818.68 1-methylpyrrolinium 132142894.1 219156663 147484988.3 177063016.8 148136574.5 152117863.4 145662235.8 198496836.1 226344858.7 185372895.9 171509517.4 179289948 208237916.5 200548118.3 235580061.6 184913573.4 214034076.8 188813798.5 207201952.5 195159265.8 194022719.3 216922575.7 231694499.1 181982460.4 239216480.9 249356056.5 185419346 205834761.6 glycine 31539590.97 42406281.96 41874908.18 52918505.03 32211902.48 48727409.9 26622143.48 43337851.85 49309859.25 41571468.85 34159759.37 36884701.86 46587590.29 27946245.23 41858778.38 44104735.97 41028022.19 47360495.67 41157809.97 48244653.06 31101436.08 43009358.15 54728450.46 31828242.23 48767791.93 50971660.77 45332988.45 34375785.56 sarcosine 40711498.06 25333077.38 31212405.06 23918823.26 25706243.88 27914452.01 15320575.26 24440890.55 33315929.09 25702938.5 72378225.85 36314845.25 27877345.81 23303977.25 39703856.16 32260585.03 44807414.89 31782366.9 24166038.12 33005622.85 24589702.6 42130571.14 42877552.96 28151284.62 39418660.94 35870088.24 24938222.45 26855448.97 Trimethylamine N-oxide 9503457.96 11509799.92 11504263.47 8868022.812 8360883.243 7208692.641 7042749.666 12875855.29 14585607.64 9569414.88 16311136.35 11565385.03 11053423.76 10405881.13 899485.194 1304834.994 1217746.518 1954779.021 518415.261 1063179.717 1892389.536 1112800.203 964573.902 496862.502 1094401.707 1079781.582 1495699.332 927999.672 Methionine sulfoxide 9786778.497 7911583.005 7593920.781 6985440.324 6493232.859 7628214.735 5072992.974 8897093.853 8771354.244 8287386.993 9733690.083 12096716.88 9746505.126 7743760.203 11685836.01 6297556.704 12187036.09 5731038.051 5391898.287 5728262.211 9539974.458 12069042.9 11943632.59 9685290.645 12443732.56 11373987.92 8531610.27 6911706.066 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name N-Methylethanolamine phosphate creatinine creatine Phosphodimethylethanolamine 5,6-dihydrothymine 2-keto-4-methylthiobutyrate L-cysteinylglycine choline phosphate Nicotinamide Urocanate Methylimidazoleacetic acid 4-Imidazolone-5-propanoate D-Alanyl-D-alanine citr_L[e] benzoate 4-trimethylammoniobutanal 1-methylnicotinamide anthranilate N(2)-acetyl-L-ornithine 2-phenylethanamine dopaminochrome Pyridoxal sn-Glycero-3-phosphocholine 5-amino-1-(5-phospho-D-ribosyl)imidazole coumarin N6N6N6-Trimethyl-L-lysine L-Alanyl-L-leucine 3-Hydroxy-N6N6N6-trimethyl-L-lysine naphthalene perillyl aldehyde 5-Hydroxyindoleacetate N-methyl-467-trihydroxy-1234-tetrahydroisoquinoline xanthosine glutathione beta-carboline 5-methoxytryptophol 3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine 5-Methylthioadenosine N-acetylneuraminic acid NeuNGc thiamine S-(2-Methylpropanoyl)-dihydrolipoamide 12S-HHT 3(S)10(R)-OH-octadeca-6-trans-412-cis-trienoate CDP-ethanolamine beta-1-4-mannose-N-acetylglucosamine CMP-N-trimethyl-2-aminoethylphosphonate CDPcholine 5-S-glutathionyl-dopamine GSSG CMP-N-acetyl-beta-neuraminate NAD+ NADP+ 25-hydroxyvitamin D3-26-23-lactone 24-oxo-1alpha-23-25-trihydroxyvitamin D3 Flavin adenine dinucleotide oxidized 13-carboxy-gama-tocopherol C4H9NO2(4) Ureidopropionic acid/Glycyl-glycine histamine acetamidopropanal Ornithine 3-Ureidoisobutyrate/Glycylsarcosine C6H11NO3(4) (R)-mevalonate acetylcholine/4-(trimethylammonio)butanoate isoputreanine/putreanine Glycylproline/L-Prolinylglycine N-Acetylmethionine Pyridoxine/Norepinephrine-1 Glycylleucine gama-L-glutamyl-L-alanine/5-L-Glutamyl-L-alanine-1 C9H8O3(3) Adrenaline/L-Normetanephrine pseudoecgonine/ecgonine limonene/(+)-alpha-pinene indole-3-acetate/(5-hydroxyindol-3-yl)acetaldehyde (-)-Salsolinol/NN-dimethyldopaminequinone-1 L-kynurenine methyl indole-3-acetate sphingosine/3-dehydrosphinganine 3-oxo-10(R)-hydroxy-octadeca-6E8E12Z-trienoate/3-oxo-10(S)-hydroxy-octadeca-6E8E12Z-trienoate C18H32O4(3) C20H28O(5) C20H30O(4) C20H28O2(7) C27H44O2(5) C27H46O2(5) C27H44O3(5) C27H42O4(3) 5beta-cholestane-3alpha-7alpha-12alpha-25-tetrol/5beta-cholestane-3alpha-7alpha-12alpha-26-tetrol 5-guanidino-2-oxopentanoic acid phenylacetaldehyde L-serine L-cysteine NN-dimethylglycine L-asparagine L-homocysteine choline L-methionine L-histidine L-phenylalanine Biotin S-Adenosyl-L-homocysteine S-adenosyl-L-methionine Riboflavin Folate L-threonine glycine betaine L-glutamine L-tyrosine L-alanine L-proline adenosine 2-deoxycytidine adenine Guanine cytosine thymine/imidazol-4-ylacetate (R)-carnitine O-acetylcarnitine propionyl-carnitine butyryl carnitine 3-Hydroxybutyrylcarnitine succinyl carnitine tiglyl carnitine 3-hydroxy-isovaleryl carnitine glutaryl carnitine octenoyl carnitine octanoyl carnitine/L-Octanoylcarnitine decenoyl carnitine decanoyl carnitine tetradecenoyl carnitine pendtadenoyl carnitine L-palmitoylcarnitine 3-hydroxyhexadecenoylcarnitine 3-hydroxyhexadecanoylcarnitine heptadecanoyl carnitine stearoylcarnitine tetradecanoyl carnitine(myristoyl carnitine) trans-Hexadec-2-enoyl carnitine alpha-linolenyl carnitine/gamma-linolenyl carnitine Linoleyl carnitine/Linoelaidyl carnitine Elaidic carnitine/Vaccenyl carnitine lauroyl carnitine 1-methylpyrrolinium glycine sarcosine Trimethylamine N-oxide Methionine sulfoxide METABOLITES_END #END