#METABOLOMICS WORKBENCH cmann_20250320_065355 DATATRACK_ID:5754 STUDY_ID:ST003813 ANALYSIS_ID:AN006269 PROJECT_ID:PR002385 VERSION 1 CREATED_ON March 25, 2025, 2:28 pm #PROJECT PR:PROJECT_TITLE Sulfur Amino Acid Restriction Enhances Exercise Capacity in Mice by Boosting Fat PR:PROJECT_TITLE Oxidation in Muscle PR:PROJECT_SUMMARY Dietary restriction of the sulfur-containing amino acids methionine and cysteine PR:PROJECT_SUMMARY (SAAR) improves body composition, enhances insulin sensitivity, and extends PR:PROJECT_SUMMARY lifespan; benefits seen also with endurance exercise. Yet, the impact of SAAR on PR:PROJECT_SUMMARY skeletal muscle remains largely unexplored. Here we demonstrate that one week of PR:PROJECT_SUMMARY SAAR in sedentary, young, male mice increases endurance exercise capacity. PR:PROJECT_SUMMARY Indirect calorimetry showed that SAAR increased lipid oxidation at rest and PR:PROJECT_SUMMARY delayed the onset of carbohydrate utilization during exercise. Transcriptomic PR:PROJECT_SUMMARY analysis revealed increased expression of genes involved in fatty acid PR:PROJECT_SUMMARY catabolism especially in glycolytic muscle following SAAR. These findings were PR:PROJECT_SUMMARY functionally supported by increased fatty acid circulatory turnover flux and PR:PROJECT_SUMMARY muscle β-oxidation. Reducing lipid uptake from circulation through endothelial PR:PROJECT_SUMMARY cell (EC)-specific CD36 deletion attenuated the running phenotype. PR:PROJECT_SUMMARY Mechanistically, VEGF-signaling inhibition prevented exercise increases PR:PROJECT_SUMMARY following SAAR, without affecting angiogenesis, implicating noncanonical VEGF PR:PROJECT_SUMMARY signaling and EC CD36-dependent fatty acid transport in regulating exercise PR:PROJECT_SUMMARY capacity by influencing muscle substrate availability. PR:INSTITUTE Princeton University PR:DEPARTMENT Department of Chemistry PR:LABORATORY Prof. Dr. Joshua Rabinowitz PR:LAST_NAME Mann PR:FIRST_NAME Charlotte G. PR:ADDRESS Joseph Stelzmann Strasse 26, 50931 Cologne, Germany PR:EMAIL cmann5@uni-koeln.de PR:PHONE +49 221 478-84102 #STUDY ST:STUDY_TITLE Sulfur Amino Acid Restriction Enhances Exercise Capacity in Mice by Boosting Fat ST:STUDY_TITLE Oxidation in Muscle - extensor digitorum longus (EDL) versus soleus (Sol) on Con ST:STUDY_TITLE and SAAR diet metabolomics ST:STUDY_SUMMARY Dietary restriction of the sulfur-containing amino acids methionine and cysteine ST:STUDY_SUMMARY (SAAR) improves body composition, enhances insulin sensitivity, and extends ST:STUDY_SUMMARY lifespan; benefits seen also with endurance exercise. Yet, the impact of SAAR on ST:STUDY_SUMMARY skeletal muscle remains largely unexplored. Here we demonstrate that one week of ST:STUDY_SUMMARY SAAR in sedentary, young, male mice increases endurance exercise capacity. ST:STUDY_SUMMARY Indirect calorimetry showed that SAAR increased lipid oxidation at rest and ST:STUDY_SUMMARY delayed the onset of carbohydrate utilization during exercise. Transcriptomic ST:STUDY_SUMMARY analysis revealed increased expression of genes involved in fatty acid ST:STUDY_SUMMARY catabolism especially in glycolytic muscle following SAAR. These findings were ST:STUDY_SUMMARY functionally supported by increased fatty acid circulatory turnover flux and ST:STUDY_SUMMARY muscle β-oxidation. Reducing lipid uptake from circulation through endothelial ST:STUDY_SUMMARY cell (EC)-specific CD36 deletion attenuated the running phenotype. ST:STUDY_SUMMARY Mechanistically, VEGF-signaling inhibition prevented exercise increases ST:STUDY_SUMMARY following SAAR, without affecting angiogenesis, implicating noncanonical VEGF ST:STUDY_SUMMARY signaling and EC CD36-dependent fatty acid transport in regulating exercise ST:STUDY_SUMMARY capacity by influencing muscle substrate availability. Here we performed ST:STUDY_SUMMARY metabolomics using EDL and Sol to evaluate the systemic effects of the diet on ST:STUDY_SUMMARY muscle metabolites. One week of dietary treatment was not sufficient to ST:STUDY_SUMMARY significantly alter a wide range of metabolites. However, known metabolites ST:STUDY_SUMMARY downstream of the methionine cycle, such as taurine, were significantly ST:STUDY_SUMMARY affected. Additionally, ophthalmic acid—which has been reported to compensate ST:STUDY_SUMMARY for glutathione loss under protein restriction (MacArthur et al., 2022; ST:STUDY_SUMMARY https://doi.org/10.1016/j.celrep.2022.111187)—exhibited significant ST:STUDY_SUMMARY upregulation, highlighting the robustness of the data. ST:INSTITUTE Princeton University ST:DEPARTMENT Department of Chemistry ST:LABORATORY Prof. Dr. Joshua Rabinowitz ST:LAST_NAME Mann ST:FIRST_NAME Charlotte Greta ST:ADDRESS Joseph Stelzmann Strasse 26, 50931 Cologne, Germany ST:EMAIL cmann5@uni-koeln.de ST:PHONE +49 221 478-84102 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN c57bl/6j SU:AGE_OR_AGE_RANGE 14 weeks SU:GENDER Male SU:ANIMAL_FEED Con versus SAAR diet #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 1 1 Sample source:Mouse EDL muscle | Diet:Con RAW_FILE_NAME(Raw file name )=1.mzXML SUBJECT_SAMPLE_FACTORS 2 2 Sample source:Mouse EDL muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=2.mzXML SUBJECT_SAMPLE_FACTORS 3 3 Sample source:Mouse EDL muscle | Diet:Con RAW_FILE_NAME(Raw file name )=3.mzXML SUBJECT_SAMPLE_FACTORS 4 4 Sample source:Mouse EDL muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=4.mzXML SUBJECT_SAMPLE_FACTORS 6 5 Sample source:Mouse EDL muscle | Diet:Con RAW_FILE_NAME(Raw file name )=5.mzXML SUBJECT_SAMPLE_FACTORS 8 6 Sample source:Mouse EDL muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=6.mzXML SUBJECT_SAMPLE_FACTORS 10 7 Sample source:Mouse EDL muscle | Diet:Con RAW_FILE_NAME(Raw file name )=7.mzXML SUBJECT_SAMPLE_FACTORS 12 8 Sample source:Mouse EDL muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=8.mzXML SUBJECT_SAMPLE_FACTORS 14 9 Sample source:Mouse EDL muscle | Diet:Con RAW_FILE_NAME(Raw file name )=9.mzXML SUBJECT_SAMPLE_FACTORS 16 10 Sample source:Mouse EDL muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=10.mzXML SUBJECT_SAMPLE_FACTORS 18 11 Sample source:Mouse EDL muscle | Diet:Con RAW_FILE_NAME(Raw file name )=11.mzXML SUBJECT_SAMPLE_FACTORS 20 12 Sample source:Mouse EDL muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=12.mzXML SUBJECT_SAMPLE_FACTORS 1 13 Sample source:Mouse Soleus muscle | Diet:Con RAW_FILE_NAME(Raw file name )=13.mzXML SUBJECT_SAMPLE_FACTORS 2 14 Sample source:Mouse Soleus muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=14.mzXML SUBJECT_SAMPLE_FACTORS 3 15 Sample source:Mouse Soleus muscle | Diet:Con RAW_FILE_NAME(Raw file name )=15.mzXML SUBJECT_SAMPLE_FACTORS 4 16 Sample source:Mouse Soleus muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=16.mzXML SUBJECT_SAMPLE_FACTORS 6 17 Sample source:Mouse Soleus muscle | Diet:Con RAW_FILE_NAME(Raw file name )=17.mzXML SUBJECT_SAMPLE_FACTORS 8 18 Sample source:Mouse Soleus muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=18.mzXML SUBJECT_SAMPLE_FACTORS 10 19 Sample source:Mouse Soleus muscle | Diet:Con RAW_FILE_NAME(Raw file name )=19.mzXML SUBJECT_SAMPLE_FACTORS 12 20 Sample source:Mouse Soleus muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=20.mzXML SUBJECT_SAMPLE_FACTORS 14 21 Sample source:Mouse Soleus muscle | Diet:Con RAW_FILE_NAME(Raw file name )=21.mzXML SUBJECT_SAMPLE_FACTORS 16 22 Sample source:Mouse Soleus muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=22.mzXML SUBJECT_SAMPLE_FACTORS 18 23 Sample source:Mouse Soleus muscle | Diet:Con RAW_FILE_NAME(Raw file name )=23.mzXML SUBJECT_SAMPLE_FACTORS 20 24 Sample source:Mouse Soleus muscle | Diet:SAAR RAW_FILE_NAME(Raw file name )=24.mzXML SUBJECT_SAMPLE_FACTORS - b1 Sample source:blank | Diet:- RAW_FILE_NAME(Raw file name )=b_20231122171436.mzXML SUBJECT_SAMPLE_FACTORS - b2 Sample source:blank | Diet:- RAW_FILE_NAME(Raw file name )=b_20231122174020.mzXML SUBJECT_SAMPLE_FACTORS - B3 Sample source:blank | Diet:- RAW_FILE_NAME(Raw file name )=b_20231122231455.mzXML #COLLECTION CO:COLLECTION_SUMMARY Tissues were collected and snap-frozen in liquid nitrogen. CO:SAMPLE_TYPE Muscle #TREATMENT TR:TREATMENT_SUMMARY Wild type (WT) C57BL/6J were purchased from Charles River (Freiburg im Breisgau, TR:TREATMENT_SUMMARY Germany). Experimental diets were based on Research Diets D12450J with TR:TREATMENT_SUMMARY approximately 18% of calories from protein, 10% from fat and 72% from TR:TREATMENT_SUMMARY carbohydrates. SAAR diets containing 1.15g methionine (M)/kg food and lacking TR:TREATMENT_SUMMARY cysteine (C) (Miller et al., 2005, DOI: 10.1111/j.1474-9726.2005.00152.x ) in TR:TREATMENT_SUMMARY the context of a 17% protein/ 73% carbohydrate calorie diet were provided Ad TR:TREATMENT_SUMMARY Libitum (AL). Food intake was monitored daily during experiments. The Research TR:TREATMENT_SUMMARY Diets product number for the control diet is A17101101 and for SAAR diet is TR:TREATMENT_SUMMARY A17101103. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolite extraction of tissues Frozen tissue pieces were pulverized using a SP:SAMPLEPREP_SUMMARY Cryomill (Retsch) at cryogenic temperature. Ground tissue was weighed (10–20 SP:SAMPLEPREP_SUMMARY mg) and transferred into a precooled tube for extraction. Soluble metabolites SP:SAMPLEPREP_SUMMARY extraction was done by adding −20 °C 40:40:20 methanol:acetonitrile:water to SP:SAMPLEPREP_SUMMARY the resulting powder (40 μl solvent per mg tissue). Samples were vortexed for SP:SAMPLEPREP_SUMMARY 10 seconds, cooled at 4°C (on wet ice) for 20 minutes and then centrifuged at 4 SP:SAMPLEPREP_SUMMARY °C at 20,000 x g for 30 minutes. Supernatant was transferred to LC–MS vials SP:SAMPLEPREP_SUMMARY for analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Solvent A was maintained at pH 9.4 CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex CH:COLUMN_NAME Waters XBridge BEH Amide (100 x 2.1mm,2.5um) CH:SOLVENT_A 95% water/5% acetonitrile; 20 mM ammonium acetate; 20 mM ammonium hydroxide CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0 minutes, 85% B; 2 minutes, 85% B; 3 minutes, 80% B; 5 minutes, 80% B; 6 CH:FLOW_GRADIENT minutes, 75% B; 7 minutes, 75% B; 8 minutes, 70% B; 9 minutes, 70% B; 10 CH:FLOW_GRADIENT minutes, 50% B; 12 minutes, 50% B; 13 minutes, 25% B; 16 minutes, 25% B; 18 CH:FLOW_GRADIENT minutes, 0% B; 23 minutes, 0% B; 24 minutes, 85% B; 30 minutes, 85% B CH:FLOW_RATE 150 μl min−1 CH:COLUMN_TEMPERATURE 25°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 480 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS full scans were in negative or positive ion mode with a resolution of 140,000 MS:MS_COMMENTS at m/z 200 and scan range of 70–1,000 m/z. The automatic gain control (AGC) MS:MS_COMMENTS target was 1 × 106. LC-MS peak files were analyzed and visualized with El-MAVEN MS:MS_COMMENTS (Elucidata) using 5 ppm ion extraction window, minimum peak intensity of 1 x 105 MS:MS_COMMENTS ions, and minimum signal to background blank ratio of 2 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ion count MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 b1 b2 B3 Factors Sample source:Mouse EDL muscle | Diet:Con Sample source:Mouse EDL muscle | Diet:SAAR Sample source:Mouse EDL muscle | Diet:Con Sample source:Mouse EDL muscle | Diet:SAAR Sample source:Mouse EDL muscle | Diet:Con Sample source:Mouse EDL muscle | Diet:SAAR Sample source:Mouse EDL muscle | Diet:Con Sample source:Mouse EDL muscle | Diet:SAAR Sample source:Mouse EDL muscle | Diet:Con Sample source:Mouse EDL muscle | Diet:SAAR Sample source:Mouse EDL muscle | Diet:Con Sample source:Mouse EDL muscle | Diet:SAAR Sample source:Mouse Soleus muscle | Diet:Con Sample source:Mouse Soleus muscle | Diet:SAAR Sample source:Mouse Soleus muscle | Diet:Con Sample source:Mouse Soleus muscle | Diet:SAAR Sample source:Mouse Soleus muscle | Diet:Con Sample source:Mouse Soleus muscle | Diet:SAAR Sample source:Mouse Soleus muscle | Diet:Con Sample source:Mouse Soleus muscle | Diet:SAAR Sample source:Mouse Soleus muscle | Diet:Con Sample source:Mouse Soleus muscle | Diet:SAAR Sample source:Mouse Soleus muscle | Diet:Con Sample source:Mouse Soleus muscle | Diet:SAAR Sample source:blank | Diet:- Sample source:blank | Diet:- Sample source:blank | Diet:- Glycine 1505792.38 1440416.12 1171240.62 1318728.38 1306509.5 33014.69 134465.3 1338404.5 1153484.12 110017.9 1065834.12 1435861.62 55893.29 402178.53 484624.25 416742.22 450183.72 345921.84 131507.98 538233.31 469858.91 446215.03 332888.78 49171.18 1222.93 1345.7 637.96 Trimethylamine N-oxide 9207516 8743843 9541488 9359147 8539809 403518.22 716555.81 10600289 7716862.5 730543.5 6637884 12529980 853091.25 7117468 12171701 9619783 7615714.5 9628536 615153.06 15123597 9905469 10115171 8604804 1223652.5 304586.56 235476.75 71127.88 Beta-Alanine 4155691.25 4095964 2656249.25 3189366.25 3745091.25 104899.34 340429.03 3004924.25 3586502.75 335386.78 3674544.75 5437750 245273.17 1484960.88 1691811.12 1418659.12 1515615.12 1328160.75 182109.12 1443287.62 1638811 1236589 1190456.62 263369.78 4032.59 5577.8 22961.25 L-Alanine 35280892 35253004 27887806 36070764 34157836 2785561 6364784 35132716 33667188 4195414.5 31787334 36618508 4409200.5 26068272 26214702 23263736 23169424 22170560 4341548.5 27121272 26130378 26796890 18343730 5713306 16989.9 16295.02 36930.45 1-Aminocyclopropanecarboxylic acid 1538842.38 1246158.5 1096099 1399155 1321326.38 29502.34 80007.36 1511511.62 1249362.88 84866.28 1218899 1456622.5 255942.5 2871101.25 3964362.25 3183405.25 2600200.25 2264512.75 179869 2952698.75 2953402.25 3782478 1433587.5 431281.78 4240.79 3737.02 4581.43 Betaine aldehyde 2977596.25 3063129.75 2815284 2625291.75 2991070 86634.63 264072.28 2674632.75 3115336.75 239307.92 2505620 2590744.75 615213.19 4057434.75 5187956 4089981.75 2742627.75 2864679 513364.25 3191898 4009905.75 4228459.5 2226991.75 657851.06 5264.15 5392.08 2742.03 Aminoisobutyric acid 266511.62 460303.97 189474.3 593280.12 213735.86 59750 60728.72 345205.16 278990.81 55058.52 220708.75 557848.06 55660.04 299530.88 190853.11 399585.09 149064.11 318110.12 58531.21 280164.19 227152.25 228137.83 237844.8 61760.17 49594.07 53238.29 53423.38 Gamma-Aminobutyric acid 614942.94 537532.38 594646.56 593280.12 694714.19 185409.55 141471.31 636425.44 567009.56 138457.03 600968.12 820891.69 73295.53 395022.91 551337.31 458857.09 434121.53 485463.25 150025.95 525977.69 404795.22 521610.09 259154.12 134035.33 49594.07 53238.29 53423.38 2-Hydroxybutyric acid 21354.67 18423.91 16978.92 23940.39 27204.01 0 0 4529.78 18572.65 472.2 30177.26 18146.67 1897.64 42356.95 38192.27 33678.85 31915.18 41290.18 1196.16 30896.65 35171.35 39907.79 25071.72 3628.13 0 185.08 0 L-Serine 1893716.38 2579376 2412325.75 2471516.75 1906438.5 77646.47 212061.31 2664196.25 1938733.62 179637.83 1589207 1840030.38 170964.5 1937324.38 3309648 2360531.25 1503076.12 1557410.62 151896.42 2393238.25 1352221 2352738.25 1375030.88 203953.33 8891.26 5274.6 9968.72 Hypotaurine 81825.03 102437.41 12728.92 15980.13 55294.75 0 0 6984.51 37986.27 0 25602.43 23809.17 4541.24 151221.95 231062.61 132042.31 172523.2 58060.22 0 89522.84 475055.5 153827.89 26993.45 640.34 0 0 0 Cytosine 945103.31 895606.81 736575.19 772846.19 609525.5 18809.78 42976.79 579639.94 862255 39290.15 574873.94 772034.69 76481.75 650726.75 585759.75 802606.44 414327.75 394993.72 39442.02 516928.72 746033.69 520753.12 359272.22 109131.75 1430.67 1521.33 3117.92 Uracil 98019.04 116667.25 111136.8 101878.12 97437.24 6213.78 11905.64 76463.96 101975.29 7598.18 94837.41 112581.66 11782.35 104129.04 122827.73 80681.13 79607.12 76576.52 10024.77 77951.88 116496.22 86109.59 50851.21 18416.06 1028.43 730.32 2164.23 1-Pyrroline-5-carboxylic acid 240127.81 277852.47 280471.09 260658.61 200681.25 8609.37 42795.44 305993.16 217545.88 23806.97 299871.97 345702.72 28944.55 284606.91 277712.97 232177.67 183680.88 247730.52 22628.56 205233.61 142140.23 211192.5 168062.33 48950.7 4372.31 2794.24 5995.5 Creatinine 51551808 48628080 40175460 43476176 46354172 1264468.88 2381391 42409492 45184176 1904738.62 31926192 59443252 1458192.88 18094150 22288900 19360952 16125488 13412548 1407848 31858374 22652778 19131130 13224381 1959027 10484.6 7584.67 1162697.88 Dihydrouracil 1955904.62 1911584.62 2180491.75 2346173.75 2179334.25 248026.98 667748 477925.22 2277102.75 769000.5 2728522 1778412.12 1416127.88 5023059.5 4058430 4615996.5 4727064.5 4535668.5 950235.19 4211931.5 4178265 3800503.25 5073613.5 1677709.38 5205.96 2652.5 5259.71 L-Proline 33419734 38437688 27131146 32716440 34934780 433682.25 1277847.25 35335868 29923398 1045604.69 27034746 37015300 590428 12741540 15729265 14608728 10149168 10409320 667441 19099084 14514227 15688527 9559129 1103757.62 11778.4 7206.75 9783.8 Guanidoacetic acid 311639.28 265553.12 302272 273261.47 276239.72 42070.63 107361.27 363207 252888.5 84723.79 287925.34 283511.12 84809.96 279943.69 371286.16 237821.45 260610.89 276487.16 67550.21 342255.97 264497.34 238596.17 261885.81 110726.52 1094.44 1233.02 5053.39 L-Valine 9945525 10648462 8687299 10958923 10944648 3168325 3443830.75 9117733 9015473 3582347.25 9448041 12475881 3624473 5230297.5 5865198 6391080.5 5063638 4919707.5 3556877.25 6665708 7063283.5 6889060 4593771.5 3516068.75 3241604.25 3220047.25 3371433.25 Betaine 99957688 123809432 127344704 117374816 103523968 7111574.5 14258040 117925720 102081592 12559729 96729376 111168088 16035935 106693928 137577360 114811848 102539840 101543232 13475371 126828520 125053480 110869848 97469288 20219066 3447690.75 3454450 3535954.75 L-Homoserine 2247140 2526036.25 2460716 3085076.75 2126377 65975.06 169929.5 3144479.25 2045446.5 148384.92 2010267 3061927 148942.75 2093976.5 2782355.25 2560009.75 1412943.38 1844015.38 142484.92 2525440.25 1421621 1698224 1192302.12 185062.61 13848.34 12852.93 19778.11 Niacinamide 13623128 13327237 20490046 26640504 14400204 240417.88 491679.59 14833981 24207090 326402.59 16332008 42136368 585790.56 22562574 32449038 31939770 20916770 17901116 1375345.5 44964460 22809946 17358274 46440708 2190459 107674.69 84183.21 157484.36 Taurine 1221479552 1223119232 1160972288 1228427904 1191888512 128945216 376720128 1125319168 1195741184 267980240 1160093056 1204122880 316397600 1119406208 1153526656 1092779008 1074953600 989132992 281126496 1066469440 1114172544 1118467968 921908032 389597344 89869.72 6247.34 178987.94 5-Methylcytosine 126380.7 127217.06 118140.45 119229.71 88673.6 15917.82 19470.63 88492.54 118046.62 18570.94 81082.02 122203.91 20984.76 90848.5 83592.99 118081.73 55139.42 60516.26 19693.06 88131.94 95878.69 85207.04 56009.62 21791.15 17928.54 18850.72 18252.02 Thymine 1920246 1187561.38 1220289.62 1033677.56 636471.44 277020.41 104384.78 1122404.38 1134220.75 165800.42 810516.44 1371171.88 65105.3 794335.19 1190731.75 994486.31 888243.06 907366.44 808946.75 1585829.88 1016826.94 1370322.12 938968.69 692706.94 17675.46 15502.65 17202.44 Pyroglutamic acid 33006.78 56753.18 50862.92 36793.26 35013.72 5415.08 6681.58 31611.71 42739.41 6709.03 35243.8 48817.46 4659.72 52175.62 34132.24 50682.19 38409.82 35420.64 8297.73 71967.97 42939.69 51565.8 36523.64 11654.84 1496.04 1143.56 857.74 Pipecolic acid 1148872 1191243.5 811531.19 682999.94 877390.25 5761.44 57974.06 737246.06 1020900.31 37440.76 949166.44 917917.19 76332.3 787130.19 899111.19 598106.75 555342.94 521668.38 45149.96 789255 1086000.5 806232.31 426257.38 64289.86 9635.06 11466.89 13668.58 Propionylglycine 2917143.25 2168318.75 990389 1529684.38 2411010 64267.69 231494.27 1051997.12 1880815.88 114664.44 4294557.5 3515424.75 117932.5 1162735.38 685925.94 653783.06 929983.75 792039.75 163004.39 982075.19 895983.94 850650.69 519562.59 246785.08 7787 7695.78 19042.99 5-Aminolevulinic acid 2917143.25 2168318.75 990389 1529684.38 2411010 64267.69 231494.27 1051997.12 1880815.88 114664.44 4294557.5 3515424.75 117932.5 1162735.38 685925.94 653783.06 929983.75 792039.75 163004.39 982075.19 895983.94 850650.69 519562.59 246785.08 7011.64 7639.69 19818.29 Creatine 2499397632 2490542336 2097960832 2358190080 2456174336 168995136 433526272 2419950848 2345298944 289019552 2238425088 2541329664 285142784 1833116672 1843556352 1617120640 1668065280 1463694976 258622528 1867836416 1768231936 1863947648 1218425472 408381824 120071.02 3738.67 405464.16 Ureidopropionic acid 371655.03 436072.97 245317.42 324956.97 338926.25 3531.94 7051.25 302974 260326.92 5942.16 214715.25 334472.91 4854.63 133363.77 177062.2 155743.02 132991.31 118588.38 5539.06 179958.56 132404.88 180567.8 80146.35 8421.35 251.26 284.77 670.84 L-Asparagine 1924060 2130826.75 1593598.5 1731508.5 1452006.38 64780.16 328767.62 1619114.62 1611984.5 195496.52 1476364 1689978.38 255430.45 2363757.75 2685899 2528010.75 1416002.62 1693536.62 153560.23 2038517.88 1849702.62 2253840.25 1161025.12 204069.86 6316.48 5130.66 11735.74 Ornithine 97115.02 111472.35 136978.31 129742.72 110308.27 52712.2 57422.8 150637.59 113080.5 70326.3 160381.72 164317.86 33673.76 127147.4 127545.09 128436.3 102591.98 130069.65 59093.61 107344.84 67847.55 79926.46 104561.22 74201.62 12440.47 4762.31 8476.28 L-Aspartic acid 2201049 1037360 1189559.25 1091888.38 1484014.62 76058.66 142648.14 1728148 1872469.38 228541.58 2774926.75 3311491.75 1368215.88 5083276 7485765.5 8020564 6246174 6133566.5 664724.56 6105668 8915029 6627076 5022459.5 1167087 7399.28 6781.21 27268.83 Adenine 2915449.25 4459620 2113615.25 3175764.75 2716691 385145.72 297339.59 1944116.62 3050508 373185.5 2613566 4713192 388980.09 3114709 2459515.25 2605566.75 3105564.75 2686742.25 451294.5 3789415.25 2375742 2276702.25 2794956.5 639169.69 7496.07 5368.28 298085.09 Hypoxanthine 2195747 2605667.75 1434288.12 1896805.88 2163556 39635.78 136656.55 1794804.5 3221481.25 59308.07 1345882.12 3521008.25 255103.19 4209622 3532258 2236602.25 3586928.25 2893372.25 164310.02 6817598.5 4369924 5351689.5 4505104 392480.78 2178.93 857.81 4297.84 p-Aminobenzoic acid 6697.42 43075.73 99026.07 15804.45 46457.75 9895.04 6214.92 11793 38087.97 11864.62 15538.93 52119.05 4907.37 37107.36 11235.34 131274.58 21856.96 16508.78 13169.54 39145.35 56588.11 38856.23 21964.08 35430.15 1729.8 346.87 295.29 Trigonelline 5256621.5 3429925.25 4211207.5 4082920 3088106.75 129542.1 389491.62 4197226.5 3614934 225375.08 3600754.25 3432850 854062.19 3088304.25 6896724.5 4914465.5 2543817.75 2838373.25 439370.91 3830579.25 3825053.25 3166192.25 2766813.75 700142.44 5203.84 1347.1 1519.09 Urocanic acid 110934.88 249191.88 452035.41 266283.53 173681.66 50115.91 45408.11 191249.02 282344.28 61185.18 104938.04 306339.53 22838.46 304964.19 140110.48 361479.47 239146.06 175848.38 62940.5 507171.5 216159.95 317696.62 351067.75 113304.34 6381.81 1335.25 799.91 Acetylphosphate 660352.75 534111.06 512396.59 584233.69 606509.19 11163.43 61141.53 592299.19 524313.31 26631.72 295727.06 493609.38 16306.46 398815.03 288682.22 264582.16 278448 295423.16 20849.17 317842.34 390804.91 273057.66 154704.17 24961.92 219.05 213.28 5379.74 Methylimidazoleacetic acid 23433.34 48000.3 150697.7 40644.57 151470.47 2811.65 1895.25 78142.18 39817.26 4369.21 99605.31 59332.12 1340 28117.07 94599.54 32813.08 83487.4 66982.46 2523.12 166581.45 54388.94 69384.4 52535.73 6651.49 465.59 308.71 531.53 O-Phosphoethanolamine 1731358.62 1560248.38 1180679.62 1238326.12 1707709 18301.8 60568.61 1350993.38 1497371.62 69321.4 1413205 1884906.62 173017.97 2515704.25 3574483.75 2640357.75 2957400.25 2381410.5 114552.41 2367170 3380822 3055629.25 1483955.12 212513.75 1089.56 1039.65 8300.31 3-Methylglutaconic acid 3804470.75 3339927 2508593.25 2946514 3807182 73666.99 289568.38 2934713.25 3428448.25 209622.23 3673813.75 3431420 592658.81 4204910.5 3529226.25 3637877 6179319.5 4852182.5 351402.75 5336986 6159985.5 5139740.5 4514865 592847.69 426.79 270 248.11 4-Guanidinobutanoic acid 11976.5 66369.72 130302.79 21133.58 24919.18 193341.95 112077.07 63031.25 32593.8 76406.84 44652.91 82361.37 28986.55 30044.07 47952.29 22080.87 79178.27 86807.66 97966.45 148891.42 20999.27 38130.99 82510.4 91545.65 12939.86 6714.52 6336.09 Acetylcholine 15193168 17651662 13002597 12843367 14383780 203380.88 1463291.5 22611110 12581952 1664381.5 8059661.5 10550979 1185590.5 17147854 16918028 13937736 15876605 13728760 568106.69 19371824 13574544 19222526 4885280 1689073.38 15458.61 4619.46 5925.85 4-Trimethylammoniobutanoic acid 101014432 98253080 64346228 70951056 87642152 878112 4117184 69665184 92145128 2776398.25 75811816 72923680 8181927.5 147220688 162572384 147590480 121367176 118914936 6582678.5 146788032 158412624 155550768 84694248 12970592 7726.03 5463.19 10565.71 L-Glutamine 115449752 118108056 100760896 104941440 106253368 2738300.25 15300493 111951960 95219128 12922816 90042200 99426392 10422077 107704480 134934272 116047680 89090168 104358808 9055409 112693080 107850336 109119176 75375928 14183793 44133.88 30681.87 191019.38 L-Lysine 5955833.5 6432378.5 5173917.5 4996948 6677884.5 136307.78 330921.22 4591930.5 5121895.5 400074.22 8219798.5 8849577 344467.16 6590645.5 7000129.5 5580468.5 4121882.25 5008062.5 382952.62 4774548 4956304.5 6440841.5 3081099.75 751650.81 6840.45 4918.93 50600.96 N-Methyl-D-aspartic acid 1128306.62 1541905.12 1456077.5 1794185 723492.31 10110.68 1482.4 364277.84 258509.5 63395.32 1431643.62 1386919.12 155521.94 6154173.5 3071097.25 3668230.25 5496192 3958925.75 362378.34 2989668.25 3981862 9561235 2464134 768305.31 964.73 240.2 4446.2 L-Glutamic acid 22820414 17630914 18386006 17507796 17175474 360315.41 1167490.38 20624222 16512597 1478817.38 20155886 20109716 4890755 53051728 79028376 58527556 48057676 41741672 3721996.75 51550068 51826228 69756288 27023738 7796214 8482.33 5494.86 31996.4 Cinnamic acid 142852.86 145078.33 101245.7 159312.73 169008.52 1644.46 4701.46 146195.2 153372.2 4334.67 132531.25 198151.05 2853.51 74142.27 107813.91 91773.71 75290.05 69509.23 2814.19 101285.16 115948.52 84233.96 65336.42 3829.62 652.6 1527.51 1085.58 Guanine 122286.41 159250.56 113277.28 99465.44 168269.06 4285.22 5845.2 111204.55 154759.14 4140.58 43292.77 157330.98 9417.08 170110.62 187250.55 126970.63 145096.38 101037.53 6757.68 320205.66 273503.34 158797.88 188886.25 17348.39 224.12 179.68 482.72 Xanthine 14641.25 16539.79 18744.82 17279.33 17914.44 0 552.58 1967.84 13113.33 467.1 19894.88 20133.67 0 23644.41 15646.77 20866.28 17085.62 10246.63 890.31 19454.49 21619.72 17726.81 16966.48 2252.52 0 0 0 3-Hydroxyanthranilic acid 1391741.12 1687277.5 1825324.88 1709863.38 1598732.38 24018.84 138339.05 2188355.75 1393553.12 101227.38 1133573.12 1939013.88 77310.62 1240414.38 1596447 1213079.88 941770.69 1096893.5 68105.77 1447865.88 978600.69 1555387.62 1021175.19 140873.97 6200.28 7665.67 4771.08 L-Histidine 23602414 19854712 13012876 13577619 18155430 637133.06 2724449.75 14249681 17045906 2103177.75 12273773 17293542 99493.96 742074.25 1309399.38 985584.31 523873.34 518317.47 402156.25 999636.5 775281.81 763860.19 710197.5 213334.83 4897.92 3509.27 55529.9 Allantoin 56758.86 44663.45 28945.64 26840.06 38704.23 1099.06 1403.66 27466.82 35679.48 880.75 33266.73 58401.68 1943.18 41280.69 41761.95 33995.68 36452.89 25888.34 1850.3 63390.04 80196.73 44524.05 25802.67 1955.72 653.7 415.66 251.27 dehydrocarnitine 16399.69 17237.19 12255.21 9468.51 16905.45 3229.26 2986.16 10504.76 19303.19 1317.04 16928.85 14932.64 2492.24 36632.66 49068.57 50323.87 38256.65 27499.66 2386.19 46754.56 52553.24 39809.32 25898.28 3479.07 1090.46 642.99 1196.3 Pargyline 100259.53 90762.81 104788.97 84149.47 71254.49 1173.97 2116.48 69709.79 82041.38 2314.99 106854.66 91065.9 8243.45 139336.14 92577.38 92861.25 137313.48 135455.92 9897.18 186444.23 197843.42 174775.81 125460.44 23391.15 602.99 702.65 1316.34 DL-2-Aminooctanoic acid 473175392 319959776 304302560 342910816 397515552 4759930.5 20279786 356057856 323448800 11618205 349151936 494218528 39159520 495726976 636923712 595322112 546932736 568102656 32695898 670513664 579698432 561084480 404798624 67117424 12576.28 6560.66 76503.12 Aminoadipic acid 310205.5 212487.69 324613.09 283797.72 394488.78 31090.89 44477.7 213147.7 271952.16 23485.76 261561.83 550732.62 53365.55 310990.16 342858.38 289448.41 227890.25 221401 31187.65 321358.84 362934.09 408260.12 206736.55 49645.12 18430.95 17418.7 15865.66 L-Carnitine 1287978368 1172284928 1210951552 1159548032 1150345600 23145078 100847008 1066270912 1121000960 78827384 1019558592 1062535680 230117760 1703290240 1968236416 1758971264 1085684992 1087295744 187750912 1468845056 1567165952 1649087872 941991936 261678800 73103.6 37278.45 287876.12 2-Hydroxyadipic acid 219433.75 277153.03 211357 262259.69 218434.86 8259.32 17416.77 231170.83 196431.17 8582.01 115425.62 230035.95 12386.74 147626.11 150238.75 102251.31 80686.73 99598.09 10041.1 125076.54 149938.98 108146.73 25408.29 10694.96 610.43 243.43 720.44 3-Hydroxymethylglutaric acid 219433.75 277153.03 211357 262259.69 218434.86 8259.32 17416.77 231170.83 196431.17 8582.01 115425.62 230035.95 12386.74 147626.11 150238.75 102251.31 80686.73 99598.09 10041.1 125076.54 149938.98 108146.73 25408.29 10694.96 610.43 243.43 720.44 Phenylbutyric acid 413879.47 313722.25 395382.38 302361.28 348922.62 89294.05 86933.06 396888.59 286353.47 130286.66 323455.47 368385.41 92993.77 318106.25 418287.84 373943.66 308170.03 294831.97 97934.02 246152.67 318699.38 346422.38 296639.03 83175.1 48778.02 41619.8 43682.61 L-Phenylalanine 7918049.5 8115492 7077758.5 9044967 9064941 123765.94 366812.41 8253285.5 8003200 313761.22 7351386.5 10769323 272081.16 4304343.5 6787988 5638342.5 4428917.5 3949364 234990.5 6009412.5 6054048 4762358 3407554.25 401486.66 13052.1 10084.48 14417.55 L-Fucitol 761618.69 810296 716477.19 928010.94 902620.94 8489.75 30960.4 807190.44 806512.19 28051.79 741772 1082369.5 21107.22 440255.88 691207 552190.44 435243.53 398204.03 18075.88 601784.12 593388.69 486184.72 336208.75 32629.34 923.46 426.69 825.07 Taurocyamine (Guanidinoethyl sulfonate) 6308339.5 6849836 4317492 4946172.5 5873593.5 60323.47 311793.91 4147504.75 5996202.5 204908.08 6147847.5 5661658.5 302177.09 4384644.5 4901850 4094556.75 3995475.75 3162355.75 214220.05 3908583.75 5519952 4777286.5 2281753.75 379298.84 0 0 148.88 Pyridoxal 262769.88 207842.12 254890.98 233467.55 192275.48 10623.83 27495.79 307531.47 231557.45 21182.62 212954.23 246904.94 21830.12 109932.02 177490.33 121929.4 105736.19 113758.69 17550 165896.2 107809.41 151257.67 138453.98 24952.48 2638.14 2287.18 4465.62 Phosphoenolpyruvic acid 303766.28 356659.47 345677.25 318771.22 482975.41 8567.95 40068.18 428859.41 291918.59 19356.8 145331.83 298697.22 7233.41 224572.08 106316.82 245659.7 71271.42 129622.55 19800.42 156944.02 52319.36 125154.35 183338.06 17640.04 424.33 180.61 842.02 2-Amino-3-phosphonopropionic acid 24613.37 36356.3 35605.17 19434.69 41387.47 761.87 2544.72 40912.48 39319.57 1004.19 13927.22 32412.79 687.79 29395.21 15984.18 15201.47 10537.59 13316.56 767.18 9544.97 16503.28 21896.75 5973.43 640.54 138.8 449.56 576.48 Methylhistidine 10813521 12198167 10581763 10446524 10308736 349800.91 1517482 9931532 10065045 1123364.12 10119424 13198137 218177.8 2563060.5 2596127.5 2094166.62 2075833.38 3040124 323895.12 3338058.75 2932456.25 3809780.25 2409396.25 325594.78 6320.88 4128.78 52091 Glycerol 3-phosphate 52612204 46079892 34031352 39486004 44473572 483885.91 1611613 36354388 38477508 987785.81 28327550 33839412 638469.44 12711940 10717409 10241805 9951972 10361164 613423.06 13363425 5853279.5 11599544 6321071.5 1063000.38 3567.13 1815.97 119656.91 Glycylproline 158530.67 160824.69 101220.32 113798.88 153101.58 3017.33 7048.54 123195.41 129718.71 4916.67 110054.95 131105.98 3568.59 87358.29 100844.41 77443.74 69529.01 60344.14 2235.49 97643.51 122065.34 102209.12 18982.52 9593.07 955.29 885.83 480.78 N-Acetylasparagine 15662.9 16182.73 8784.82 8364.24 18569.32 851.04 808.01 9782.58 12854.86 647.36 11530.9 12576.96 611.08 10511.81 9245.29 8525.83 9321.96 4074.9 1090.06 10792.84 10729.59 7088.19 3064.07 881.05 0 178.52 159.9 N-Acetylornithine 29218.21 21920.58 75415.43 64759.31 56048.44 6593.68 12635.75 76331.38 36368.14 12852.3 72898.62 73658.3 13290.15 58319.47 47771.47 86744.18 68269.06 53461.67 25782.78 79375.44 58424.49 91289.7 75916.65 27450.08 5766.42 5947 5873.79 L-Arginine 35217536 36478888 33484054 30653878 41494596 801312.75 1861117.5 30410074 32811806 2197723.75 40990668 53897468 1750896 36633424 45851052 34038316 27838582 31939494 2051621.62 31938842 31096736 40173204 19314388 4201808.5 36859.52 30709.27 190646.55 N-Acetyl-L-aspartic acid 24838.02 21725.04 20118.98 21906.6 40211.1 712.9 3598.79 41312.03 26351.61 3531.67 11706.3 18908.72 1921.52 23787.63 14864.29 13169.27 18997.29 18377.51 1660.97 43738.06 15123.82 13038.76 19955.72 2064.93 165.57 0 0 Citrulline 19579506 20531432 23719782 24303640 17656338 379088.28 2490223.75 25070848 20440670 1433168.88 24376394 26164358 1510217 19686240 20276400 16794462 14513385 17379168 1350565.62 17180312 14319812 16658908 14835048 3582599.25 9539.86 7758.14 16935.33 Glucosamine 346073.34 262825.03 220567.31 306325.59 271902.69 9209.69 43006.24 321175.84 221481.17 25845.1 142771.39 231475.7 16484.54 232982.89 196599.94 218276.69 104072.56 136324.31 15522.59 139997.39 137632.45 149749.94 65318.96 44327.67 3163.53 0 2258.56 L-Tyrosine 255276.83 401734.28 290068.84 311600.53 330093.03 12362.47 5385.45 132945.38 250092.55 8648.63 274335.25 406947.34 2785.49 164806.23 271388.69 181810.7 200195 185522.55 28264.73 234715.83 366608.28 484286 176901.92 12573.41 1372.86 1445.91 705.99 Phosphorylcholine 16255192 11001735 10723831 7831884 11975869 272800.03 504406.28 9383609 8967029 484244.59 9068631 9124041 561236.5 4383742 8444987 4653776.5 7989547.5 4010244.75 354810.59 7217842 6958994.5 6274392.5 2888219 518345.09 8450.68 5258.19 147138.56 3-Phosphoglyceric acid 1780226.38 2577318.75 2124089.25 2144261.25 2875943.25 27489.94 140527.53 2680190 1920858.62 74979.38 1101925.62 1357133.62 156796.83 1863359 1216392.12 2200690.75 1933990.38 1997457.62 148541.61 1923381.38 2549216 1538643.38 1207209.38 268678.53 434.78 156.56 10879.89 2-Phosphoglyceric acid 1780226.38 2577318.75 2124089.25 2144261.25 2875943.25 27489.94 140527.53 2680190 1920858.62 74979.38 1101925.62 1357133.62 156796.83 1863359 1216392.12 2200690.75 1933990.38 1997457.62 148541.61 1923381.38 2549216 1538643.38 1207209.38 268678.53 434.78 156.56 10879.89 N-Acetylglutamine 16006.06 26488.16 11137.54 13191.78 13505.61 1132.35 1352.58 14281.41 14070.67 721.28 13464.29 17950.27 1144.39 18160.8 13917.64 13024.21 6224.6 12124.89 1139.73 28628.72 32149.18 16296.58 10475.16 2250.15 422.15 0 286.89 N6-Acetyl-L-lysine 261342.73 239732.88 189713.92 179299.19 240102.02 5458.5 38183.83 187732.61 213448.39 5508.96 280348.41 308223.38 4603.05 265969.44 477101.34 264469.09 257906.67 216905.73 7948.22 331817.03 338325.28 404456.41 131317.95 10953.3 818.46 332.95 648.66 N-Alpha-acetyllysine 190767.11 188518.69 219242.45 183418.64 194953.27 19696.26 32589.91 117415.19 202080.81 20164.28 290369.12 284833.56 20295.91 196612.12 217923.69 165903.7 202898.33 181866.92 43968.08 214428.88 234915.05 185000.3 130859.91 45217.23 2946 2978.91 3673.57 Homo-L-arginine 177801.12 193765.88 147332.88 150887.69 215741.88 2591.33 6233.2 123119.51 156408.73 6079.06 251705 308313.03 6469.52 208929.42 214028.02 177193.64 134099.06 158081.67 6735.77 141571.22 168118.39 203997.3 82847.41 15643.59 249.42 359.98 1027.38 Homocitrulline 334718.78 376745.41 327059.88 333626.22 419764.03 14451.18 53819.14 433974.88 370037.22 32482.09 383298.91 534599.06 13335.92 263237.78 323114.59 232524.42 205954.77 214930.08 22676.16 259358.5 234942.08 250204.33 160391.23 30623.92 995.95 1207.91 1093.81 Diaminopimelic acid 101957.48 32072.75 81573.19 43276.32 130047.84 2510.77 6395.16 98674.19 67727.21 6653.66 66551.28 73823.04 6393.01 76699.57 123190.56 80579.71 40862.57 74179.85 5353.6 81971.2 44371.85 74738.59 23594.63 9051.81 518.87 257.54 597.97 Homoveratric acid 588534 353135.28 311624.47 235303.05 489319.78 39055.57 90796.07 315480.59 234773.23 46122.78 575059.44 408045.66 47240.32 453665.75 250141.5 216177.11 390542.59 403503.84 57137.89 106060.4 164783.58 331367.03 40868.15 153768.83 8476.9 11579.66 10141.24 Capryloylglycine 64495.59 166229.69 168601.64 165315.25 166493.05 14064.35 24446.46 177393.14 159765.66 42900.82 171690.67 143169.66 8063.8 134563.72 100977.94 94937.66 81908.18 80087.07 17786.67 44517.45 88770.2 110811.18 23378 41231.2 7180.95 8577.79 5558.3 L-Acetylcarnitine 823005184 794424128 536550112 695861952 846625280 15889267 59289748 643781184 733067712 43649980 858538176 732906688 121599360 979699520 776756288 792293056 1356312192 1091262848 77953576 1179040896 1301616000 1186212992 954127872 147885504 11653.5 1660.06 13126.1 L-Tryptophan 570325.19 658032.44 416126.25 491342.25 830483.5 2831.29 6285.15 372774.09 610626.69 6654.34 686024.75 1027928.44 8048.43 441219.47 483015.16 436095.91 541587.81 310506.91 7679.58 641243.06 705126.56 516268.84 165226.75 17301.29 1344.6 1122.38 821.12 Xanthurenic acid 32351.55 35983.02 26328.47 24698.38 28906.13 1497.43 1476.67 27831.59 30204.56 3359.67 35866.22 36369.37 3486.18 45505.27 72024.3 66240.01 45274.28 36033.36 5648.63 61865.41 71640.9 61067.67 31908.04 4911.62 345.53 756.79 867.08 L-Kynurenine 29084.76 17026.81 19037.72 23021.7 20414.24 740.17 697.25 19019.62 18001.5 1244.26 17191.54 38869.67 638.54 8991.83 23789.87 16854.98 9524.63 12284.15 1480.96 20116.48 20737.36 16203.73 8638.57 1309.66 605.84 545.2 336.1 Phosphocreatine 382844288 242120448 500602720 454875872 327433344 7626238.5 37751536 339608960 222395184 60068256 434151968 524509920 14485165 85223416 318481504 224621488 144187312 101855240 22413206 160346576 182954560 54316992 118748136 15625055 783.03 238.19 875451.31 N-a-Acetyl-L-arginine 624900.06 521669.5 550779.06 506219.91 606932.62 18745.32 48466.48 426346.47 521832.75 48485.35 654390.25 680923.5 46454.16 507042.47 523539.78 430350.78 573412.94 600252.81 72469.93 607699.56 491145.38 533851.56 494816.66 123816.31 3471.18 3439.72 2460.85 Propionyl carnitine C3 14578913 9261375 8190094.5 8165320.5 12068555 125655.04 378954.97 9212310 13004719 241657.05 10874466 15753627 762563.19 22096718 32649670 12389215 15834107 11397092 679960.25 25825686 15051877 28556848 11788884 1235812.12 1368.05 832.53 657.61 N-Acetylserotonin 91960.22 88191.85 74518.5 69028.22 74265.54 6921.44 7217.37 104641.29 61354.08 9594.34 86563.3 66879.7 13972.02 97642.72 112614.97 76884.54 102726.99 76700.79 19395.08 61916.02 89040.19 107591.84 32250.91 19653.2 4685.3 3158.91 4518.73 Pantothenic acid 644847.06 729936.31 360167.75 386115.84 461283.38 4376.91 29658.19 394428.75 424865 10173.57 304204.69 253032.5 28215.85 853543.19 613329.75 558979.44 773248.81 420084.25 23670.24 661578.56 499343.66 281583.16 314888.84 11561.22 665.28 275.25 311.84 L-Cystathionine 16387.91 13586.59 4569.91 5341.39 9412.02 115.8 619.73 3205.09 9159.79 127.9 10564.86 11866.71 343.66 5082.22 1905.19 1516.7 2633.84 797.25 130.69 1053.85 2693.14 1227.72 872.66 149.61 147.74 117.34 0 Gluconolactone 11171.98 8146.85 4224.41 5795.55 4399.31 0 231.67 5589.34 4725.69 251.99 3067.19 1930.52 337.24 7496.42 10681.15 12826.56 9224.17 15128.37 635.45 9827.45 17234.66 15130.54 13984.27 878.37 0 0 0 Carnosine 1394536576 1277335296 842659840 861630976 1089449984 32896582 152526144 843434240 1018628544 111202680 759937856 1064452096 3528184.25 42387772 75549416 55184932 27556742 28360782 19756874 56738596 41427092 43270180 39605844 10048577 5983.45 1526.4 629303.06 C14:1(Myristoleic acid) 596960.69 533787.56 602612 374747.16 440811.66 367801.16 283343.16 414862.03 451811.75 515793.28 478250.16 490410.38 312434.66 519184.34 384500.97 404223.09 396457.72 404414.84 353999.34 395013.78 294642.72 533712.94 362737.84 282895.5 81833.62 88115.73 75107.94 Deoxycytidine 179096.06 128613.59 99068.65 95212.37 75209.69 2007.1 3677.65 96616.79 117342.84 3732.12 71899.84 140011.62 8685.84 144933.95 152384.67 192211.33 93590.59 67021.57 3940.17 143494.52 172962.92 113061.16 48057.34 10455.52 402.03 165.87 529.04 Deoxyuridine 38652.72 34228.6 36090.65 31036.63 26694.81 3751.57 514.84 25830.79 35401.69 8162.1 24877.1 63542.21 724.36 25649.51 33402.85 29815.09 12231.29 14444.71 19376.71 37704.52 52530.25 28102.22 24263.39 5649.29 327.73 630.3 1562.92 D-Ribose 5-phosphate 29350.45 17611.56 49837.06 26540.41 26613.6 747.62 19919.66 19078.19 36985.81 4727.52 8589.73 39307.65 10165.77 41752.8 55378.53 13940.42 31796.16 14899.64 7242.65 38970.11 22803.78 41436.78 66786.81 10134.38 148.01 184.11 0 Butyryl carnitine C4 30253366 30275630 5447862.5 24105232 39600284 259557.36 746957.81 23537502 28817864 402822.28 33402600 26036490 3390380 44793188 8569256 25745546 102203096 84258568 1493965 76908984 84773504 38569132 55080448 3761085.25 1058.62 460.7 623.54 L-Cystine 106913.63 111138.76 187818.88 191954.7 116409.41 3968.04 30766.59 186682.05 207351.06 8372.5 213226.83 190441.62 10093.84 25958.66 39686.52 22867.13 10771.51 26846.46 5778.11 41778.43 25367.26 22502.83 25516.37 12645.33 2777.02 2136.35 707.06 Homocarnosine 1720923008 1843067904 1464919424 1573077632 1516090752 37035728 219913744 1486595584 1585714176 167436544 1395380608 1846811520 6671872.5 186669200 260402864 221154688 107968760 146590576 32793480 246795984 185224448 213273168 141245952 25145022 5513.77 934.12 605848.31 Anserine 1720923008 1843067904 1464919424 1573077632 1516090752 37035728 219913744 1486595584 1585714176 167436544 1395380608 1846811520 6671872.5 186669200 260402864 221154688 107968760 146590576 32793480 246795984 185224448 213273168 141245952 25145022 5513.77 934.12 605848.31 Pirbuterol 11728107 12737747 10623833 11503839 12199801 97045.16 432330.59 10457587 11152204 324684.28 11261064 15276687 2059057.62 38754672 45805312 44059044 31558592 29443886 1337479.5 38456928 44207524 44870540 22863650 3038140.75 3371.49 2179.82 2409.79 Lumichrome 274273.16 329162.41 376826.5 501705.34 838486.44 125554.55 33406.82 214734.3 338571.16 21032.6 286524.41 402348.78 157076.5 3948385.25 3056243 1193466.38 1183001.38 888659 50946.39 1339659.75 1166225.12 1847581.62 2579560.75 323178.5 743.69 599.32 2415.29 Thymidine 411113.34 263086.84 267591.28 224755.88 115246.09 39189.22 11564.38 219849.42 217698.5 15726.43 170642.52 289083.59 3882.69 159633.86 254567.2 204838.56 188023.75 180465.67 100969.5 327458.5 207793.08 293558.97 189824.48 101621.3 1392.33 1282.05 3224.64 Cytidine 303238.72 344022.03 261138.95 348835.72 378183 3305.07 11600.69 277761.59 311970.22 8687.52 237271.42 517362.34 14913.87 207822.77 233707.38 180396.67 232582.75 178223.56 8950.58 328124.59 308298.53 253499.61 129727 29476.62 326.54 197.88 1436.54 Carnitine C5:1 321857 206287.73 198383.45 224640.88 409908.09 4599.81 9781.06 298565.75 265257.91 8255.9 188154.88 528316.31 23166.02 195153.83 302261.97 213812.2 520420.72 267170.34 11986.99 576772 297050.62 469911.75 169876.02 30526.75 1801.83 2146.04 2013.04 Fucose-1-phosphate 420544.53 392594.34 245331.7 373851.59 377702.12 4845.03 18267.4 290126.94 360616.72 18211.83 447501.09 413830.84 43252.41 495864.34 583938 629251.06 760527.81 501717.88 35668.38 518642.91 780988.5 675047.06 304770.22 58638.58 116.15 167.25 564.56 Uridine 13699.27 15814.9 10514.69 10277.41 11828.33 336.81 405.66 9164.55 16757.14 581.06 6691.77 15169.54 624.4 19644.04 20650.23 13351.57 14312.09 11835.68 529.07 26381.11 31382.49 16638.82 11545.06 415.13 1458.57 898.78 759.62 Biotin 23667.04 28322.93 21657.87 27982.73 32937.12 320.7 796.45 21389.46 26369.01 575.37 19703.85 47199.81 1054.5 17409.98 19419.08 13178.48 18790.43 13804.38 974.09 29423.26 26946.63 21068.52 12122.79 2310.46 0 167.26 127.87 Isovaleryl carnitine C5 1661132.88 954032.94 636656.5 1184275.88 2715124.75 25708.74 70492.95 1680293.5 1444536.62 57273.03 1149556.88 4053354 201523.8 1326045.5 1766952 1268634.88 6556177.5 3545732 70713.01 6870912 3663419 1997686.88 3395737 191534.64 3612.87 1763.74 1743.97 Pyridoxamine 5'-phosphate 67048.46 57240.68 56108.92 73365.45 126466.84 4042.84 5781.86 42408.54 44998.83 5451.3 39868.92 39768.77 7237.42 194401.06 229835 153633.17 173541.69 181745.23 14741.34 141507.72 211908.83 242048.64 62949.34 18485.71 144.67 112.38 2041.82 Muramic acid 52703.3 47226.57 32641.24 36196.7 40973.38 1867.27 2887.35 39576.34 27514.4 1925.16 28529.27 29556.99 3831.32 61452.99 64123.54 58343.31 63800.7 32242.14 2884.5 55851.97 71343.9 58309.22 34594.93 4459.9 1097.35 1514.48 830.74 Deoxyadenosine 10577.74 12199.53 15245.88 13652.74 12139.5 802.1 2424.76 14843.5 14322.22 1057.75 13648.19 14231.74 4204.38 23430.73 54074.07 31207.63 11429.12 8281.16 1430.15 18097 31734.16 25568.22 13117.42 3559.93 1111.37 480.15 706.57 N-glutamyl taurine (glutaurine) 82620.53 72323.24 56257.62 60692.28 63906.62 1029.56 2397.75 84268.48 73492.99 7302.02 64804.17 48088.4 4681.07 129995.65 153663.55 124314.88 91709.62 97893.79 7101.63 116006.02 171783.92 157868.62 67809.09 7415.71 0 152.27 187.7 C16:1(Palmitoleic acid) 108755.96 113910.09 126538.41 121900.63 128349.75 80478.48 75700.05 118251.3 106353.62 79794.38 126605.75 132512.09 63313.61 128052.27 148117.81 162393.23 116698.09 142486.55 108012.46 210215.56 124156.94 157236.3 140112.86 72162.14 33106.66 29807.99 22886.22 Glycerophosphocholine 386184096 414434464 357526304 344913184 456364448 421927.72 5336474.5 398437152 364459520 4427910 333329504 347345824 9364187 351130688 429101024 330642912 433997664 287826016 3171729.25 408443008 390477984 390410272 231680048 12069668 2344.19 2433.55 3712.3 Glucosamine 6-phosphate 2421773.75 2176119.25 1758641.12 2183696.75 2207512 34633.82 157206.8 1708149 2450276.25 86910.76 965852.19 2594792.75 48489.25 1011609.56 1181542.38 912620.69 547297.69 757414.25 48169.56 1063340.88 831862.31 593468.06 465920.5 55918.78 0 0 22453.32 Hexanoyl carnitine C6 36267916 28779966 5044399.5 18355936 46276640 118352.88 327193.91 21405584 29865504 171191.73 44840780 27159974 1364904.62 22899848 7260609.5 32177368 61319756 52813140 750864.25 65956048 53102848 18225930 36696292 1862926 2460.37 1671.19 783.03 Hexose phosphate 30708626 23760602 23065066 27774672 27130190 235297.14 2206742.75 27762922 26293752 721961.31 13233832 30855462 578036.25 13501003 15778531 13218684 7404372.5 10249160 526396.94 14317825 10037420 8013732.5 7223832.5 706915.5 179.45 139.33 56707.76 Mannitol 1-phosphate 65431.2 80167.16 44842.14 44982.09 59277.92 1265.22 2903.6 61176.16 51214.97 1757.85 47010.81 39135.36 6862.57 106419.02 59585.39 45391.57 91440 81035.52 3851.07 77848.69 84366.54 61213.78 21748.67 2277.75 233.69 181.47 402.47 Adenosine 34708716 27497536 17310826 16124120 26087250 128732.6 407303.84 16905310 32163482 251027.64 24620754 38675416 1173404.62 34983392 37695632 40455364 54578608 34549904 948600.19 82914616 45947952 35666528 46086028 2557116.25 2012.84 2309.68 2185.96 Inosine 151277.25 194428.12 112011.57 103175.04 137369.69 2001.64 7563.39 83510.59 237649.62 2790.9 69783.81 199381.39 11586.78 273813.41 267178.38 122559.6 252948.45 136676.12 6839.18 1147167.38 294236.41 424390.91 471341.25 21630.18 0 0 0 6-Phosphogluconic acid 136031.27 149802.42 78952.16 102041.95 124055.3 0 252.63 82329.84 113981.19 213.83 106063.98 144552.58 0 92598.62 80096.39 75786.82 81174.37 60724.5 0 109847.54 91998.6 90158.24 31093.52 268.44 0 0 0 FA_C18:4 447417.84 322436.97 369639.78 235109.95 377890.25 219464.75 188532 329616.59 253573.36 384601.53 263095.31 355037.75 202602.14 499177.28 548219.81 319301.41 3399263.75 700240.56 316795.94 765571.25 444577.22 946822.69 531465.69 385119.59 61570.8 59229.61 52970 FA_C18:3 808567.81 492816.91 1400877 381369.22 781767.69 668529.56 470947.88 726486.5 424303.97 797930.56 1013495.81 854392.31 289566.62 858337 1178812 508956.53 3003429 4443335 1335565.38 1230341.12 2161212.25 1527820.38 2714709.75 1831912.62 120977.72 122493.25 89033.96 C18:2(Linoleic acid) 480785.53 418580.88 635888.25 316554.03 331330.34 271620.34 230929.48 393164.25 176475.58 379052.84 405510.88 443346.62 225663.42 455695.09 426784.91 305925.72 450409.91 680203.94 325338.75 360401.34 473975.91 423371 545812.5 352612.88 84835.93 73796.1 63872.91 C18:1(Oleic acid) 593034.31 616401.25 806839.56 459330.91 498776.62 423333.91 363703.34 572911.69 502356.47 532617 593058.12 684531.25 380485.53 558854.5 567278.81 484056.91 466995.5 401938.12 346773.12 236765.25 355322.25 629678.25 427268.97 206563.8 41626.95 35868.39 93582.02 Guanosine 102737.56 120839.41 86926.84 71922.31 130284.6 2645.74 3751.32 96355.32 111328.65 3369.26 27366.46 138642.86 5697.73 137019.75 157591.86 99069.8 105403.38 83509.26 4946.17 263893.19 219245.05 133135.33 96283.01 9226.31 151.78 0 1989.23 C18:0(Stearic acid) 56213.75 53065.51 85218.28 41920.58 39620.83 18870.52 35652.4 63169.76 38801.48 34415.92 38426.17 55903.38 39006.74 66837.67 56730.59 80884.49 89880.66 20973.73 68699.19 30031.4 66454.93 40684.61 63017.77 13879.08 5203.67 1817.81 2245.65 Octenoyl carnitine C8:1 1304973.38 1092507.88 279650.97 696558.88 1677651.12 16930.5 32267.14 904028.25 999460.56 20352.45 2016700.88 993942 196426.88 1308219.12 1774482.38 2568029.25 4481342.5 3066807.75 78931.15 4744298.5 2811604 1806154.38 2269360.5 169044.84 3176.42 2291.32 2656.73 Androstenedione 3764.01 2669.04 1785.49 896.57 3401.12 2877.15 725.55 1297.33 3467.4 1739.14 5362.54 2257.97 2846.8 4069.75 4186.93 7902.3 15457.68 9041.22 2657.33 12683.04 8777.2 4169.06 5210.62 1301.09 894.48 1085.52 553.21 Octanoyl carnitine C8 24443422 20111462 2416314 8715079 33991520 107769.95 265411.62 15147887 17797886 147755.83 30719242 14410493 977295.75 14422172 4733690.5 20684608 36343708 31143962 512886 36928224 35993260 9248939 17000288 1380379.5 3601.24 2465.71 2423.35 Ophthalmic acid 39123.49 114662.4 43759.29 288483.66 70514.35 3203.91 6673.38 140236.95 64006.83 9013.73 101485.41 319807.03 7584.97 221119.61 253663.58 442799.22 109345.76 403468.59 15903.71 216461.3 101287.59 155386.05 253588.95 33723.11 142.17 0 162.85 Argininosuccinic acid 122778.88 150841.27 184307.77 69590.62 182765 2265.5 11223.99 148226.86 155685.55 12502.32 230371.69 213886.75 29813.65 611575 878181 498361.12 442494.16 477477.75 24468.53 481366.75 624986.88 650273.56 305109.25 74943.18 132.59 149.98 807.94 FA_C19:3 71836.63 61528.11 58019.68 50927.98 59233.76 21074.37 33686.88 60945.03 32990.69 36822.57 50518.59 66038.76 32762.28 138304.84 151640.95 46274.33 106173.96 81569.88 35615.62 81478.04 64783.59 80634.77 53395.62 38089.99 20518.31 7949.76 8661.1 FA_C19:2 77512.21 46042.88 80345.77 49122.64 66470.68 60909.39 31070.77 68381.35 49921.52 69490.65 67917.46 64637.13 38375.65 90659.82 107565 57527.02 103967.49 121693.54 49530 79320.68 72598.63 96483.09 62679.96 45408.29 22190.84 9630.83 11639.58 FA_C19:1 207622.67 203959.14 237739.25 125250.9 179205.17 205283.7 118100.98 194819.69 81478.34 237857.75 225656.39 200774.61 200055.2 169836.86 156485.02 137899.89 188896.05 146650.62 125065.21 65782.09 100485.12 243421.38 131101.61 120549.62 17799.99 13600.51 11919.17 5'-Methylthioadenosine 8463530 8944525 6438643.5 6866038.5 8756307 142793.94 667372.75 7098543.5 7870536 549701.25 9679524 8751773 899715 8293704 9390593 5758983.5 6881014 8327598 591395.25 6001988 6658438 9477801 3593757.75 1389532.88 695.59 320.47 16999.16 sphingosine (d18:1) 1700585.5 1703477.38 5756737.5 2109186 2338728.75 167201.67 137955.52 2354215 3322147.25 314629.84 1562527.62 2642104 334416.75 1689322.62 1806212 8378281.5 1670328.62 958859.31 226241.42 2402850.25 3362124 2169635.5 1116441.88 883080.81 47704.62 25949.56 14294.86 N-acetylaspartylglutamic acid (NAAG) 516363.22 780815.44 595956.44 612246.19 1466797.62 18402.4 62138.89 870847.19 797174.31 54054.43 540384.75 747386.94 39798.8 941511.06 684411.56 590347.56 591800.81 371931.84 32449.31 1023197.5 496614.75 488070 627994 82837.07 151.6 0 218.01 FA_C20:3 269356.06 321394.34 335355.97 208351.92 340855.78 234116.62 172530.77 272870.62 252169.88 351565.84 298997.81 336322.56 291300.25 300560.81 249247.02 233225.83 255166.05 254014 467721.41 429522.75 164594.88 658984.56 496838.34 212470.31 15056.07 17203.57 16554.64 Glutathione 697227.56 786417.19 648024.81 630868.5 738126 42510.39 83344.52 583714.5 796695 52281.01 615747.06 747991 15084.59 655689.88 821984.56 672391.81 706982.44 610861.06 66109.54 651649.5 1003414 904183.81 555075.31 94680.29 2211.88 1495.94 36728.53 Mevalonic acid-5-pyrophosphate 9717.36 10716.53 12598.92 4701.4 5909.2 1384.7 4602.01 13191.97 10445.02 3711.29 11811.45 6626.24 1733.14 39866.61 31815.12 29996.37 46615.67 23382.45 2110.88 32980.01 36961.17 37134.99 28010.46 3521.27 0 0 761.62 FA_C20:2 2086225.38 1954188.38 2182955 1122479 1945484.5 1587924.88 1120868 1825683.62 1163710.62 2409209.25 2213362.5 2131136.75 1841900 1625042.38 1264282 1163787.62 1585927.88 1522449 1144556.88 335666.09 714577.31 3275042.75 1281193 1035284.25 29023.33 13835.79 26769.77 N-Acetylneuraminic acid 46276.46 64380.41 28384.12 33231.16 59045.29 851.75 3024.11 42694.21 55660.85 1964.78 49828.55 51326.81 1757.36 37560.65 51572.38 30264.35 33872.92 31181.71 1845.03 62456.61 56764.49 47218.36 24641.38 2759.66 0 173.31 150.47 Decatrienoyl carnitine C10:3 433438.53 442199.03 251955.58 346478.84 425954.59 3407.82 9436.02 335273.03 373487.62 8871.5 430390.34 419736.09 42726.1 867975.19 764842.75 882139 1185536.38 966189 22518.22 1299738.25 1278703.25 1072726.75 658392.56 69418.41 3244.33 2303.68 2653.06 FA_C20:1 1624684.38 1253301.12 1728419 748227.06 1282877.12 1329532.88 833585.25 1398669.12 894988.25 1801105.88 1666214.5 1508227 1287699.38 1266822 903083 928303.19 1137123.12 1094412.5 1007034.5 242815.11 559167.69 2090805.38 1001618.5 776261.81 62646.31 41226.3 54827.12 Decadienoyl carnitine C10:2 1034708.19 1335405.62 224377.8 1050182.88 1572029 5907.04 32640.65 1235045.12 1313266.12 7750.37 1577618.5 1456136.38 77680.79 1344973.88 767813.44 1972893.5 2020207.12 2486039.75 37364.16 2189597.25 2391978.75 1032603 1521847.38 111439.97 1929.73 2292.01 1219.82 Palmitoyl glycine (C16:0) 54669.02 55626.4 114052.62 63134.01 64464.26 108170.73 77603.75 50714.46 63394.29 70507.84 93112.12 61959.2 44684.31 70606.46 68852.28 38378.55 95228.49 204684.81 132331.98 83150.38 71906.9 84972.53 123787.88 145839.8 26069.02 28455.85 24369.84 Decanoyl carnitine C10 28818070 26601734 3594789 14879939 40997120 146596.36 684427.94 21306626 24077390 331565.97 42319952 22583674 2446517 19883422 7085655.5 29721680 45779292 37990836 1034713.31 41283040 50378604 15214565 23499070 3657148.75 4215.77 3895.96 5002.38 Cytidine monophosphate 309414.03 302424.41 220940.05 187914.42 341880 3069.5 19438.52 279899.34 259639.95 11327.56 269553.47 282149.97 58968.05 933486.5 634770.44 534375.81 740597.31 786323.31 37756 593398 646381.56 1077346.62 327946.06 91997.4 184.02 0 624.66 Uridine 5'-monophosphate 293712.38 401570.41 136052.05 122238.35 306143.97 2773.81 11863.16 269771.53 279555.12 7671 280748.03 179691.67 38764.33 646062.44 357694.28 382436.03 393373.09 522807.72 20555.15 435141.53 384476.25 945803.25 222552.08 65134.82 3498.23 3480.61 2531.5 Oleoyl ethanolamide 3107796 3616146.75 5748612.5 3817915.25 4092811 1288983 449019.38 3531686.75 4243532 630890.31 2896289.25 3423604 426459.91 2170180.75 2944383 6712938.5 2261126 1542675.38 683536.31 2945499.25 3546311.25 3120247.75 1354727.38 1019069.44 17584.6 6154.26 6161.27 sphingosine (d20:1) 2016636.62 2427097.25 5495687.5 2404112 2632709 135685.98 125293.12 2333328.75 3726313.75 335247.66 1951037.62 2178938.25 428244.62 2337852 2330143.75 8018365.5 1968163.38 1475510.88 199059.83 2342267.75 4057115.75 2719470.75 1157828.5 690115.44 35882.1 71564.75 38436.1 C22:6(Docosahexaenoic acid) 113962.34 87898.24 110806.25 54513.88 105867.78 39377.96 20227.71 102333 54036.04 61471.75 78833.04 105273.44 45437.3 89223.02 78778.23 58814.45 68706.52 64548.79 28504.53 45369.7 48929.82 94275.75 55985.42 28604.19 6514.71 5760.77 2050.34 Adenosine 2',3'-cyclic phosphate 81054.12 77672.8 104065.4 47992.02 36053.78 296.43 2854.39 33499.2 57819.14 1026.45 41623.89 72923.55 2978.14 37382.01 118706.66 83437.87 56478.29 31405.82 3347.95 123610.23 57920.62 30722.46 36835.21 3600.9 0 0 979.74 FA_C22:5 40355.36 43044.3 46595.28 34315.7 44994.03 25415.61 22821.55 57291.02 34627.11 31946.54 37132.1 44079.91 30598.21 54889.24 41394.56 31022.62 37192.93 40939.91 68648.82 73026.69 48271.31 85546.22 75155.99 21791.88 3469.21 5149.12 4082.55 FA_C22:4 42929.49 78127.87 41976.78 85683.78 86098.9 44512.41 44470.3 64268.88 18004.68 58530.74 40598.52 41740.39 56279.98 61585.31 68278.99 47375.21 55049.46 41680.78 100389 206872.8 92158.6 245063.42 201520.45 38881.36 12837.71 14596.65 15568.67 Nicotinamide ribotide 69152.16 67493.96 40153.21 53209.46 46414.52 1939.51 3355.51 86670.83 31309.41 5201.94 41180.69 59872.7 2868.86 108925.91 123793.81 97669.62 126702.12 89734.49 5280.81 143682.95 122722.59 121752.57 79493.46 7815.72 0 0 1010 FA_C22:3 104014.4 298298.72 112922.29 724283.44 495801.16 243098.27 319033.75 231287.14 28355.29 303091.91 107762.48 124542 495506.25 364214.97 280422.06 353019.84 380884.03 183419.8 1549233.88 1647105.5 752681 1506481.5 1698435.38 397953.66 18215.88 20653.07 22096.3 FA_C22:2 53439.11 76545.7 69749.09 88549.66 67427.68 49534.65 38826.09 74637.41 43690.59 66073.84 68263.62 81586.27 59798.05 57800.81 65508.2 52604.54 63583.65 51755.52 81063.28 77808.7 104993.96 139740.61 114698.88 40297.36 18812.26 12293.11 14452.87 Fructose 1,6-bisphosphate 633372.75 892774.94 803096 547284.75 1057642.12 8160.63 39535.66 1145623.62 893575.44 15851.21 422973.53 583966.81 4144.46 581064.06 351831.53 241754.7 130528.35 301290.22 8204.17 173529.31 193227.48 436242.62 91405.71 8125.36 359.07 563.43 3363.56 Dodecanoylcarnitine 41086644 37064788 4954948.5 21324564 54876028 187134.81 1141917.62 31229174 32195242 581675 52796624 27634384 4764953.5 29877782 9244428 39496264 73112120 57095488 1336407.75 64687740 73342200 27799246 25292048 5924794 624.64 982.95 725.94 Thiamine monophosphate 215215.2 162268.02 293357 322791.12 222180.33 33805.64 188781.25 420134.22 238923.92 163313.45 444363.59 239260.08 475762.09 300932.84 305910.47 241315.3 312248.62 545519.38 331880.88 285237.78 254957.45 236121.2 498983.41 606607.75 0 0 0 Adenosine monophosphate 16693996 28073674 8251178 4421886 22024484 197328.8 1266266.12 20898522 19085758 758639.44 18513306 12935023 1520206.88 37496428 11595865 13122112 23197302 27964912 1676276 16618008 17898422 67467256 4307986.5 5434772 4848.23 3652.21 25470.35 Inosinic acid 50992164 57183572 31285256 26865544 52179324 255351.88 1569965.62 28756834 34804932 425064.53 36382140 32804608 385461.09 19845062 17174908 20749532 19676162 16477569 1114122.62 25011344 9391888 31113080 25723752 2607774.25 175.77 174.33 69454.78 Guanosine monophosphate 534247.75 483226.41 294447.75 287026.53 440401.38 5263.92 49919.89 324918.75 391037.09 15122.5 487635.41 353893.25 55314.88 940543.06 616402.5 635606.31 800779.56 839765.75 37831.01 543900.19 711054.5 1121404.62 503751.62 132226.31 1104.84 752.85 1677.45 N-palmitoyl taurine 752825 823723 674896.06 701483.25 796967.94 44963.66 84995.58 795599.75 644178.31 79289.05 749087.94 635812.94 152272.27 1145101.12 1473408 1027671.56 1339283.88 1076161.25 120952.19 1323072.88 1402303.38 1610938.62 353536.72 238689.88 1555.68 3060.21 62510.2 Tetrahydrocortisone 10510.9 8446.32 6891.82 8808.44 9873.73 340652.53 387229.5 10575.55 7287 176327.56 8556.24 22549.56 340606.22 16752.15 20322.8 14625.06 61837.91 68197.79 413649.59 233783.06 26750.8 34216.56 15194 477752.09 4502.64 5995.39 4003.92 Tetradecadienoyl carnitine C14:2 12907885 11758015 1441113.38 6827648 16477527 56569.58 336564.22 9919749 11275344 156657.12 17480742 11926091 2833719 11515107 3436396 19692154 41744692 25376064 664627.94 26293944 33831908 12300011 13227937 2750650.25 433.52 464.47 512.94 Tetradecenoyl carnitine C14:1 25908646 23837814 2949456.25 13832300 32221782 111178.95 633871.69 19683210 19947592 311940.22 25650742 19148392 3310840 24062058 6525872 35079860 50759680 37533004 1053784.38 58287436 58405744 23933818 15461699 4427540.5 4949.91 4544.45 2808.55 Arachidoyl glycine (C20:4) 46737.55 120412.22 57539.2 225116.5 115492.73 140551.12 139353.8 120211.15 136907.05 101564.21 54888.56 68410.63 183045.36 155467.41 274516.81 152878.36 286053.41 73722.94 421116.84 537502.31 238630.7 568709.06 528374.69 142305.31 16499.86 19952.08 16394.54 Myristoyl carnitine C14 32701190 34792244 2500739.25 17027346 39355616 185088.44 619442.75 32333786 24858482 283970.47 36030384 23614128 2826484.75 32223446 9003391 41299044 69357368 62617740 1165671.38 76553920 77152824 30719168 16199860 4607365.5 0 488.96 599.39 sphingosine (d18:1-P) 71265.85 71624.89 38347.84 42791.14 75090.7 3210.51 4853.25 69802.05 38651.73 4867.83 55363.71 37562.3 13259.91 116885.78 139472.38 96910.91 159598.27 127711.55 6117.53 107555.32 105813.91 140224.02 45228.61 14321.41 508.18 723.66 1379.37 S-Adenosylhomocysteine 320789.5 301416.38 189863.58 256653.89 267873.19 410.56 9625.99 233141.58 305606.5 3684 225546 313590 3623.35 116618.27 131227.08 95445.59 87966.66 122343.13 3730.33 217166.33 168847 141616.86 103692.82 5449.84 0 179.45 191.53 FA_C26:6 545616.69 566584 491407.03 563502.69 495664.41 10265.26 18878.53 438972.09 417231.66 21389.02 452882.78 568311.94 9218.75 286679.41 275912.41 273458.34 62345.38 118583.73 10932.96 210642.58 203299.33 251986.98 56618.56 10903.07 8430.42 10426.8 14287.11 Pentadecanoyl carnitine C15:0 957102.31 1186552.25 116232 501297.41 1039133.31 13132.75 22707.6 1039862 838912.56 10819.31 933112.19 1095199.12 82088.57 881706.25 216773.06 1083143.38 1869132.5 1955209.88 53080.53 2034246.88 2307276 713088 427736.66 249337.69 644.3 403.17 382 N-linoleoyl taurine 479258.91 485989.34 451689.34 444123.16 410940.5 20321.03 28845.8 504606.25 408353.38 22268.69 350221.03 350841.03 63052.61 1001849.06 1224342.38 970908.81 957231.31 934351.31 43370.64 1190734.62 1246886.12 1231683.75 373058 121617.06 26884.76 32726.44 19132.21 N-oleoyl taurine 676529.44 577495.06 542506.69 525369.56 613080.06 19628.04 46176.54 619914.06 505394.53 42352.64 567434.31 640882.69 100076.41 1045357 1300649.38 1061834.12 1271009.12 1129520.38 78549.56 1200367.12 1341498.38 1599223 380062.97 188609 9239.33 5460.2 10447.26 N-stearoyl taurine 669960.88 819319.19 702372.06 684411.44 715337.56 25312 77483.17 769968.5 593498.31 118677.35 719037.81 567657.5 160852.53 1023443.25 1253860.12 970860.5 852637.94 975058 81093.25 941343.31 994932.19 1177868.88 391465.03 154204.08 3977.22 275.81 5879.43 Hexadecadienoyl carnitine C16:2 10653919 11521565 922676.81 5711971.5 11593392 113305.69 245500 9330629 9157777 94866.22 10353644 7673550.5 1139525 13343453 2703352 15719141 22501302 25225208 467627.5 25584426 30166568 9651678 5812478 1793746 877.42 420.05 193.27 Hexadecenoyl carnitine C16:1 36082212 38838188 2964733.25 17408030 42861132 335865.66 854108.5 30771312 24432704 403688.59 38877940 40006352 3686899.25 34514756 9625277 38136796 76935368 56944544 2081681.5 93963944 75653944 39379700 15729796 10296661 5440.55 4399.18 2249.84 L-Palmitoylcarnitine 84563336 107031656 6588609.5 47393580 96434216 886189.94 2573343.25 95943320 72896488 1203716.12 97079528 98811976 9685720 70553368 17668634 72878296 143875152 141806784 5956120 153628656 152800448 77907008 30507656 31618598 3062.51 1541.36 4360.2 CDP 79772.74 96865.59 108636.5 102484.84 105002.66 576.2 12138.79 119568.23 99129.46 9354.65 70650.09 87035.77 11044.57 146389.45 20957.5 48750.14 78399.45 118538.49 7129.1 48223.02 30050.42 168413.92 12442.72 16885.88 0 0 0 Uridine 5'-diphosphate 641507 540057.25 363529 403212.25 626680.12 3439.16 36617.06 426714.62 434527.38 34410.62 610075.56 534197.56 54872.07 817361.31 763107.81 827375.25 633042.06 459957.53 20564.88 539675.31 557918.06 750427.56 409406.66 48794.92 0 0 0 Cortisol 21-acetate 49886.87 117790.41 75942.14 54141.68 83671.93 211598.3 145725.81 52092.03 164188.92 154488.8 107770.65 44927.41 62098.5 18771.03 72845.26 24966.56 65045.34 91374.55 130025.06 45368.09 24315.68 39219.5 31053.28 124907.84 20735.68 4735.78 2972.39 Trehalose 6-phosphate 45348.83 28649.77 316387.66 266594.88 164601.25 0 416.74 163684.23 19006.13 6148.67 286344.5 334856.59 0 5356.84 35917.98 23765 8111.76 4866.51 2148.86 9389.62 26586.81 23619.56 1448.62 0 0 0 0 Linoleoyl carnitine C18:2 43782820 66560084 3649791.25 25221648 52863500 460517.22 1273771.88 44366688 44190612 518875.25 55147760 60284244 5529787 55514576 11490147 64324640 103092216 107531096 3786231 131746456 142233680 53779488 31613270 20362422 319.79 329.23 2075.2 Thiamine pyrophosphate 341958.84 354320.66 198811.48 138701.84 289171.47 4215.07 13962.39 271028.91 239572.3 9697.55 231080.2 291641.25 9709.77 453713.72 468329.59 266289.06 244840.42 267374.91 10402.93 220694.75 357035.28 448564.75 104617.1 22217.19 117.22 178.64 607.05 Oleyl carnitine C18:1 94224512 115699584 6766954.5 50807148 122971256 1129724.12 2897546 109410184 82850344 1339348.38 126503784 115012840 14842203 82418072 14338152 86855640 175376352 187421680 8543807 165864176 166295232 91320632 35953812 44220688 1971.01 2031.05 4099.06 Cysteineglutathione disulfide 80362.7 56970.59 74982.96 27796.39 28462.38 405.84 5202.07 78067.5 27951.91 2166.21 29796.37 45823.69 3289.35 29008 80701.8 18831.53 19891.49 39787.31 2223.12 90239.55 23450.63 53245.69 81725.28 12614.04 627.03 200.49 0 ADP 2174353 3397510 2365753.75 1972009 2651474 231633.25 1354822.12 3097673.25 2062501.88 514691.34 2874008.25 2426460.75 1987286.88 16058155 4269835.5 3754704 5097596 10228952 1415166 4186001.75 4686996 21887072 1818977 2982768.25 1185.44 1025.03 10530.7 Stearoyl carnitine C18 24717630 27583442 1624230.12 14320191 27108086 283722.34 1000330.69 37098220 19843862 357235.78 32831392 23732154 2852051 16267184 2994415 15669040 30425626 45080020 1788529.12 26852528 24357110 19203878 4300056.5 9947135 18608.03 683.63 1911.4 Guanosine diphosphate 161995.86 115176.06 99710.15 73206.46 105958.32 1859.33 5847.91 72326.07 97426.25 4948.53 115959.87 96140.59 15589.12 138241.36 115182.76 101545.34 122655.78 115107.6 12814.46 108695.22 98051.52 164159.02 18297.92 21923.88 947.65 1175.14 818.89 CDP-Ethanolamine 360652.62 226821.12 253218.02 298820.66 306788.75 1587.33 16438.04 274052.28 289128.91 30477.55 313185.69 473967.91 64835.97 1189621.5 1165761.5 802260.44 756814.25 766701.5 39295.05 852517.75 881730.69 1036499.81 458973 106654.05 0 0 0 Arachidoyl carnitine C20 491693 479585.78 52726.08 220640.12 469141.75 8892.67 21022.55 779637.5 352160.78 8220.23 603394.31 237115.05 96289.99 493762.66 118827.79 154989.83 946479.44 1628210.62 38150.47 433437.41 734839.81 458737.38 63855.79 176066.98 1923.67 0 658.67 Lysodihydrosphingomyelin (d18:0) 72963.9 127374.22 13701.88 98153.82 86036.48 0 643.8 126178.22 96477.19 1720.51 56630.68 53865.76 11020.46 122643.32 28103.66 50692.08 194714.95 217148.38 339.52 169416.55 171950.27 105012.54 63991.92 14020.29 612.34 419.67 353.2 N-lignoceryl taurine 274968 450033.25 11007.4 218434.5 458233.25 8546.64 13812.45 332271.09 346088.41 11862.92 212672.19 179078.25 430867.5 390982.66 14659.25 893359.31 2344283.25 1141109.25 70306.77 1149614 1300526.38 208293.55 565069 125552.68 0 0 0 Cytidine triphosphate 338726.22 365741.38 229616.61 210160.44 356842.66 3623.38 20465.98 326351.22 221209.64 13746.56 458833.78 363280.84 11768.2 344490.72 370270.91 181294.27 236875.73 194817.23 14106.44 176932.77 256288.2 226208.92 86131.6 14676 0 0 820.78 Behenoyl carnitine C22 22122.97 21150.2 6286.06 9625.36 23233.37 1205.15 1749.36 27795.85 16373.17 1224.32 22194.44 10520.15 8235.49 22614.52 16819.64 10552.98 63875.83 70658.3 1315.06 18310.09 38317.9 22679.75 7626.45 6809.12 285.88 2780.35 0 Uridine triphosphate 1132496.25 1433572.12 993677.19 745603.19 1422007.62 6990.98 42032.81 1134452.62 814001.5 30886.62 1529902.12 1321012 26111.45 1120894.5 1263743 595451.69 745456.81 669984.44 23056.07 595774.94 766335.25 764534.06 295801.12 29457.43 153.23 0 1422.17 Adenosine triphosphate 127088232 127328104 114104192 103525576 133555240 858370.31 5932522.5 138575056 107354456 4718180 128215424 135453520 3180046 91846536 97981992 49257104 55944148 53623296 2805271 51573808 66339056 59610452 22468482 5331664 973.89 825.51 113261.82 Guanosine triphosphate 314674.62 217639.88 292412.97 224734.98 307831.62 10566.36 50018.42 327661.84 261885.38 30847.54 327799.62 314863.88 15054.05 298813.97 436661.22 205210.61 194390.55 177417.14 26382.3 184460.92 237995.7 192591.44 86021.95 32923.41 0 168.49 689.72 3,5-Diiodothyronine 17886.3 14974.83 9295.37 14961.35 13264.83 1019.41 3147.34 15300.26 14749.55 1179.52 14823.14 16330.07 1248.6 18844.96 19655.62 19590.94 17118.41 16079.49 1661.54 22798.1 21063.89 21663.9 9303.98 2562.33 276.93 203.69 0 ADP-ribose 2513410.25 2471884.75 1819003.12 2564780.5 3014049.25 11775.6 40512.8 1938717.62 2132767.5 27886.3 3808815 4464681.5 52109.47 4546462.5 3924160.75 3308685.25 3193908.75 3673430.25 141454.3 4724600.5 2339156 3301449.25 2774001.25 285983.16 0 0 0 GDP-Mannose 202886.7 178036 117351.66 140496.11 153420.81 0 2120.48 134197.11 150942.59 1124.62 168307.89 174885.7 3262.07 186828.61 199888.42 126861.16 154992.88 151173.77 1927.69 152040.7 184134.62 198436 54216.61 12610.03 0 0 0 Uridine diphosphate-N-acetylglucosamine 1062591.12 908716.5 847063.25 690782.31 1248596.38 6047.39 42823.41 955351.5 1114833.38 45040.73 1255223.12 1049373.5 167870.14 1092087.62 1585691.38 979020.31 1238246.88 963887.69 53305.18 1106523.5 1335936.5 847040.75 611161.06 122295.04 0 0 0 Oxidized glutathione 1527645.12 1109381.12 786879.44 766327.44 947706.5 871.66 19306.58 725381.81 925796.81 13368.05 1031496.19 1124184.62 57638.09 1478824.5 1577056.38 751040.19 951984.5 580425.19 30313.46 1048522.94 1432675.5 1272886.38 559320.19 52233.43 0 0 0 CMP-Sialic Acid 312509.84 327334.41 223678.83 190768.62 392952.34 0 8222.97 251823.81 325419.75 6631.37 336327.53 319903.03 7194.35 243818.33 389896.97 262984.53 218972.25 182308.19 4001.76 245901.48 235755.3 297113.91 111593.95 7793.95 0 0 0 NAD 55933632 58627492 41536924 45118272 56735924 24422.16 607727.88 52954244 45438372 449142.22 54376208 59353868 1341242.38 41304244 43622704 28394002 34001276 33233432 811765.06 30221078 37121808 41647764 14131021 2611237.25 0 0 164.05 Dephospho-CoA 20871.55 17935.4 21822.9 10881.24 21347.26 0 0 2666.67 16602.49 2621.69 20890.56 23368.57 0 38798.49 31770.97 23455.55 26495.95 25160.6 0 39175.3 27688.12 32561.54 15011.73 226.91 0 0 0 NADP 581509.25 509702.84 316699.94 348864.59 461282.34 0 9767.17 425388.25 358841.91 3883.76 520528.75 465403.5 29424.32 736901.06 770633 404759.38 702039.81 608012.06 27216.82 435894.41 653059.62 851346.19 292195.47 62129.53 0 0 0 FAD 142250.92 102104.02 3244.46 43866.46 36453.62 5393.87 9406.21 22093.71 24797.03 0 19854.81 89294.31 302.89 781381.69 1133038.88 756164.25 741665.31 726545.75 50966.85 801208.19 853331.81 895012.56 133795.2 28192.81 0 0 0 C22 Sphingomyelin (d18:1/22:0) 504172.62 289439.38 280759.66 236262 405060.84 14470.49 12645.18 465971.09 216996.33 14044.1 372332.59 271543.88 144548.25 707023.06 851076.31 620678.06 523962.34 614112.5 17435.31 319745.34 383191.84 677571.19 257354.81 236418.62 0 0 0 Acetyl-CoA 143891.19 132388.3 163295.33 118056.05 91351.45 0 8673.33 147902.84 104002.03 8724.22 96891.77 62468.7 29401.16 460693.03 280928.28 373150.78 385770.5 264943.91 24647.98 170276.02 266914.12 544202.69 173317.78 54968.37 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula rt HMDB PubChem ChEBI KEGG METLIN L-Kynurenine C10H12N2O3 9.02 HMDB0000684 161166 16946 C00328 72 Inosine C10H12N4O5 8.43 HMDB0000195 6021 17596 C00294 84 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 8.5 HMDB0011616 441483 27520 C08355 NA Phenylbutyric acid C10H12O2 2.68 HMDB00329 7012 1138996 5318 Homoveratric acid C10H12O4 3.06 HMDB0000434 7139 NA 5423 Inosinic acid C10H13N4O8P 13.68 HMDB0000175 8582 17202 C00130 5196 Deoxyadenosine C10H13N5O3 5.76 HMDB0000101 13730 17256 C00559 3382 Adenosine C10H13N5O4 8.5 HMDB0000050 60961 16335 C00212 86 Guanosine C10H13N5O5 9.58 HMDB0000133 6802 16750 C00387 87 Thymidine C10H14N2O5 5.27 HMDB0000273 5789 17748 C00214 3375 Adenosine monophosphate C10H14N5O7P 13.5 HMDB0000045 6083 16027 C00020 5111 Guanosine monophosphate C10H14N5O8P 13.79 HMDB0001397 6804 17345 C00144 6216 ADP C10H15N5O10P2 13.86 HMDB0001341 6022 16761 C00008 6175 Guanosine diphosphate C10H15N5O11P2 13.99 HMDB0001201 8977 17552 C00035 6077 Biotin C10H16N2O3S 8.58 HMDB0000030 171548 15956 C00120 243 Anserine C10H16N4O3 13.89 HMDB0000194 112072 18323 C01262 5209 Homocarnosine C10H16N4O3 14.27 HMDB0000745 10243361 491179 C00884 270 Adenosine triphosphate C10H16N5O13P3 14.01 HMDB0000538 5957 15422 C00002 5523 Guanosine triphosphate C10H16N5O14P3 14.34 HMDB0001273 6830 15996 C00044 6128 Glutathione C10H17N3O6S 13.05 HMDB0000125 124886 16856 C00051 44 Argininosuccinic acid C10H18N4O6 NA HMDB0000052 16950 15682 C03406 5115 Capryloylglycine C10H19NO3 2.85 HMDB0000832 84290 74099 5795 Propionyl carnitine C3 C10H19NO4 10.05 HMDB0000824 188824 53210 C03017 NA Xanthurenic acid C10H7NO4 7.24 HMDB0000881 5699 217069 C02470 5841 L-Tryptophan C11H12N2O2 8.6 HMDB0000929 6305 16828 C00078 5879 Pargyline C11H13N 13.5 HMDB0015563 4688 128477 C07414 NA Nicotinamide ribotide C11H15N2O8P NA HMDB0000229 14180 16171 C00455 5238 5'-Methylthioadenosine C11H15N5O3S 4.72 HMDB0001173 439176 17509 C00170 3425 N-acetylaspartylglutamic acid (NAAG) C11H16N2O8 13.2 HMDB0001067 188803 73688 C12270 NA Ophthalmic acid C11H19N3O6 13.23 HMDB0005765 7018721 84058 C21016 NA N-Acetylneuraminic acid C11H19NO9 13.18 HMDB0000230 445063 45744 C19910 3321 CDP-Ethanolamine C11H20N4O11P2 13.8 HMDB0001564 123727 16732 C00570 3538 Butyryl carnitine C4 C11H21NO4 8.91 NA NA NA Lumichrome C12H10N4O2 4.13 METPA0216 NA 17781 C01727 NA N-Acetylserotonin C12H14N2O2 4.01 HMDB0001238 903 17697 C00978 366 Thiamine monophosphate C12H17N4O4PS 15.01 HMDB0002666 3382778 37574 C01081 3488 Thiamine pyrophosphate C12H18N4O7P2S NA HMDB0001372 1132 9532 C00068 2832 Pirbuterol C12H20N2O3 NA HMDB0015407 4845 724172 C07807 NA Carnitine C5:1 C12H21NO4 8.62 NA NA NA Isovaleryl carnitine C5 C12H23NO4 7.79 NA NA NA Trehalose 6-phosphate C12H23O14P 13.96 HMDB0001124 122336 18283 C00689 6019 Cysteineglutathione disulfide C13H22N4O8S2 13.8 HMDB0000656 53477713 NA 5628 Hexanoyl carnitine C6 C13H25NO4 7.55 NA NA NA S-Adenosylhomocysteine C14H20N6O5S 13.37 HMDB0000939 439155 16680 C00021 296 C14:1(Myristoleic acid) C14H26O2 2.54 NA NA NA 3,5-Diiodothyronine C15H13I2NO4 NA HMDB0000582 123675 350682 5564 ADP-ribose C15H23N5O14P2 13.31 HMDB0001178 33576 16960 C00301 6059 Octenoyl carnitine C8:1 C15H27NO4 7.4 NA NA NA Octanoyl carnitine C8 C15H29NO4 7.33 NA NA NA GDP-Mannose C16H25N5O16P2 14.11 HMDB0001163 18396 15820 C00096 6045 C16:1(Palmitoleic acid) C16H30O2 2.5 NA NA NA Uridine diphosphate-N-acetylglucosamine C17H27N3O17P2 NA HMDB0000290 445675 16264 C00043 5281 Decatrienoyl carnitine C10:3 C17H27NO4 7.34 NA NA NA Decadienoyl carnitine C10:2 C17H29NO4 7 NA NA NA Decanoyl carnitine C10 C17H33NO4 7.26 NA NA NA FA_C18:4 C18H28O2 2.5 NA NA NA FA_C18:3 C18H30O2 2.47 NA NA NA C18:2(Linoleic acid) C18H32O2 2.47 HMDB0000673 5280450 17351 C01595 191 C18:1(Oleic acid) C18H34O2 2.46 NA NA NA C18:0(Stearic acid) C18H36O2 2.44 HMDB0000827 5281 28842 C01530 189 sphingosine (d18:1) C18H37NO2 4.29 NA NA NA sphingosine (d18:1-P) C18H38NO5P 7.3 NA NA NA Androstenedione C19H26O2 NA HMDB0000053 6128 16422 C00280 2795 FA_C19:3 C19H32O2 2.43 NA NA NA FA_C19:2 C19H34O2 2.44 NA NA NA FA_C19:1 C19H36O2 2.42 NA NA NA Dodecanoylcarnitine C19H37NO4 6.97 HMDB0002250 168381 77086 NA 6573 Oxidized glutathione C20H32N6O12S2 13.76 HMDB0003337 975 17858 C00127 6893 FA_C20:3 C20H34O2 2.42 NA NA NA FA_C20:2 C20H36O2 2.42 NA NA NA FA_C20:1 C20H38O2 2.41 NA NA NA Oleoyl ethanolamide C20H39NO2 2.39 NA NA NA sphingosine (d20:1) C20H41NO2 4.2 NA NA NA NAD C21H27N7O14P2 13.68 HMDB0000902 5893 15846 C00003 5858 NADP C21H28N7O17P3 13.82 HMDB0000217 5886 18009 C00006 5227 Tetrahydrocortisone C21H32O5 NA HMDB0000903 12444617 NA 1915 Dephospho-CoA C21H35N7O13P2S 10.71 HMDB0001373 439335 15468 C00882 3689 Tetradecadienoyl carnitine C14:2 C21H37NO4 7.21 NA NA NA Tetradecenoyl carnitine C14:1 C21H39NO4 7.19 NA NA NA Myristoyl carnitine C14 C21H41NO4 7.19 NA NA NA C22:6(Docosahexaenoic acid) C22H32O2 2.37 NA NA NA FA_C22:5 C22H34O2 2.4 NA NA NA FA_C22:4 C22H36O2 2.4 NA NA NA FA_C22:3 C22H38O2 2.39 NA NA NA FA_C22:2 C22H40O2 2.41 NA NA NA Pentadecanoyl carnitine C15:0 C22H43NO4 6.19 NA NA NA Cortisol 21-acetate C23H32O6 2.7 NA 5744 17609 C02821 NA Acetyl-CoA C23H38N7O17P3S 13.14 HMDB0001206 444493 15351 C00024 6082 Hexadecadienoyl carnitine C16:2 C23H41NO4 7.14 NA NA NA Hexadecenoyl carnitine C16:1 C23H43NO4 7.15 NA NA NA L-Palmitoylcarnitine C23H45NO4 6.38 HMDB0000222 11953816 17490 C02990 5231 Linoleoyl carnitine C18:2 C25H45NO4 6.83 NA NA NA Oleyl carnitine C18:1 C25H47NO4 6.56 NA NA NA Stearoyl carnitine C18 C25H49NO4 6.47 NA NA NA FA_C26:6 C26H40O2 2.37 NA NA NA FAD C27H33N9O15P2 NA HMDB0001248 643975 16238 C00016 6106 Arachidoyl carnitine C20 C27H53NO4 5.18 NA NA NA Behenoyl carnitine C22 C29H57NO4 4.76 NA NA NA Glycine C2H5NO2 13.3 HMDB0000123 750 15428 C00037 20 Acetylphosphate C2H5O5P 13.23 HMDB0001494 186 15350 C00227 6278 Hypotaurine C2H7NO2S 14 HMDB0000965 107812 16668 C00519 281 Taurine C2H7NO3S 10.78 HMDB0000251 1123 15891 C00245 31 O-Phosphoethanolamine C2H8NO4P 14.15 HMDB0000224 1015 17553 C00346 5233 Phosphoenolpyruvic acid C3H5O6P 13.86 HMDB0000263 1005 44897 C00074 5264 Guanidoacetic acid C3H7N3O2 13.1 HMDB0000128 763 16344 C00581 5163 L-Alanine C3H7NO2 12.99 HMDB0000161 5950 16977 C00041 NA Beta-Alanine C3H7NO2 13.35 HMDB0000056 239 16958 C00099 5119 L-Serine C3H7NO3 13.4 HMDB0000187 5951 17115 C00065 5203 2-Phosphoglyceric acid C3H7O7P NA HMDB0000362 59 24344 5351 3-Phosphoglyceric acid C3H7O7P NA HMDB0000807 724 17050 C00597 150 2-Amino-3-phosphonopropionic acid C3H8NO5P 13.79 HMDB0000370 3857 244030 C05672 5359 Trimethylamine N-oxide C3H9NO 12.6 HMDB0000925 1145 15724 C01104 5876 Glycerol 3-phosphate C3H9O6P 13.56 HMDB0000126 439162 15978 C00093 5161 Phosphocreatine C4H10N3O5P 13.55 HMDB0001511 587 17287 C02305 6288 Uracil C4H4N2O2 5.03 HMDB0000300 1174 17568 C00106 258 Cytosine C4H5N3O 7.99 HMDB0000630 597 16040 C00380 283 Dihydrouracil C4H6N2O2 4.4 HMDB0000076 649 15901 C00429 285 Allantoin C4H6N4O3 7.82 HMDB0000462 204 15676 C01551 89 Creatinine C4H7N3O 7.55 HMDB0000562 588 16737 C00791 8 1-Aminocyclopropanecarboxylic acid C4H7NO2 11.77 HMDB0036458 535 18053 C01234 NA L-Aspartic acid C4H7NO4 13.46 HMDB0000191 5960 17053 C00049 5206 Ureidopropionic acid C4H8N2O3 11 HMDB0000026 111 18261 C02642 5097 L-Asparagine C4H8N2O3 13.46 HMDB0000168 6267 17196 C00152 14 2-Hydroxybutyric acid C4H8O3 6.23 HMDB0000008 11266 1148 C05984 3783 Creatine C4H9N3O2 12.98 HMDB0000064 586 16919 C00300 7 Gamma-Aminobutyric acid C4H9NO2 11.42 HMDB0000112 119 16865 C00334 NA Aminoisobutyric acid C4H9NO2 12.16 HMDB0001906 6119 27971 C03665 37 L-Homoserine C4H9NO3 13.31 HMDB0000719 12647 15699 C00263 5687 L-Glutamine C5H10N2O3 13.3 HMDB0000641 5961 18050 C00064 5614 4-Guanidinobutanoic acid C5H11N3O2 13.17 HMDB0003464 500 15728 C01035 6938 Betaine aldehyde C5H11NO NA HMDB0001252 249 15710 C00576 278 Betaine C5H11NO2 10.21 HMDB0000043 247 17750 C00719 287 L-Valine C5H11NO2 11.01 HMDB0000883 6287 16414 C00183 5842 D-Ribose 5-phosphate C5H11O8P 13.67 HMDB0001548 439167 52742 C00117 6315 Ornithine C5H12N2O2 16.6 HMDB0000214 6262 15729 C00077 27 Phosphorylcholine C5H14NO4P 14.3 HMDB0001565 1014 18132 C00588 6326 Hypoxanthine C5H4N4O 7.5 HMDB0000157 790 17368 C00262 83 Xanthine C5H4N4O2 8.25 HMDB0000292 1188 17712 C00385 82 Adenine C5H5N5 7.28 HMDB0000034 190 16708 C00147 85 Guanine C5H5N5O 8.51 HMDB0000132 764 16235 C00242 315 Thymine C5H6N2O2 4.45 HMDB0000262 1135 17821 C00178 290 5-Methylcytosine C5H7N3O 7.72 HMDB0002894 65040 27551 C02376 3247 1-Pyrroline-5-carboxylic acid C5H7NO2 NA HMDB0001301 1196 1372 C04322 6145 Pyroglutamic acid C5H7NO3 9.03 HMDB0000267 7405 18183 C01879 3251 L-Proline C5H9NO2 11.81 HMDB0000162 145742 17203 C00148 29 5-Aminolevulinic acid C5H9NO3 12.21 HMDB0001149 137 17549 C00430 6037 Propionylglycine C5H9NO3 13.15 HMDB0000783 98681 89836 5749 N-Methyl-D-aspartic acid C5H9NO4 12.87 HMDB0002393 22880 31882 C12269 6662 L-Glutamic acid C5H9NO4 13.21 HMDB0000148 33032 16015 C00025 5174 N-Acetylasparagine C6H10N2O4 10.64 HMDB0006028 99715 NA NA 3-Hydroxymethylglutaric acid C6H10O5 12.19 HMDB0000355 1662 16831 C03761 5344 2-Hydroxyadipic acid C6H10O5 12.83 HMDB0000321 193530 17023 C02360 5310 Gluconolactone C6H10O9 7.81 HMDB0000150 7027 16217 C00198 353 Pipecolic acid C6H11NO2 11.72 HMDB0000070 849 17964 C00408 50 Aminoadipic acid C6H11NO4 13.35 HMDB0000510 469 37024 C00956 5496 L-Cystine C6H12N2O4S2 13.8 HMDB0000192 67678 16283 C00491 5207 Citrulline C6H13N3O3 13.56 HMDB0000904 9750 16349 C00327 16 Glucosamine C6H13NO5 NA HMDB0001514 439213 5417 C00329 266 6-Phosphogluconic acid C6H13O10P NA HMDB0001316 91493 48928 C00345 367 Hexose phosphate C6H13O9P 13.86 HMDB0001586 439165 16077 C00103 6331 L-Lysine C6H14N2O2 17.53 HMDB0000182 5962 18019 C00047 5200 L-Arginine C6H14N4O2 17.87 HMDB0000517 6322 16467 C00062 5502 Glucosamine 6-phosphate C6H14NO8P 13.85 HMDB0001254 439217 15873 C00352 6111 Fructose 1,6-bisphosphate C6H14O12P2 13.9 HMDB0001058 172313 16905 C00354 147 Mannitol 1-phosphate C6H15O9P 13.66 HMDB0001530 130418 16298 C00644 6302 Niacinamide C6H6N2O 4.26 HMDB0001406 936 17154 C00153 1497 Urocanic acid C6H6N2O2 8.58 HMDB0000301 736715 30817 C00785 298 Methylimidazoleacetic acid C6H8N2O2 9.05 HMDB0002820 75810 NA C05828 3774 3-Methylglutaconic acid C6H8O4 10.51 HMDB0000522 1551553 37245 5507 L-Histidine C6H9N3O2 14.24 HMDB0000177 6274 15971 C00135 21 N-Acetyl-L-aspartic acid C6H9NO5 NA HMDB0000812 65065 21547 C01042 5776 Methylhistidine C7H11N3O2 14.76 HMDB0000001 92105 50599 C01152 3741 Glycylproline C7H12N2O3 12.72 HMDB0000721 79101 356660 5689 N-Acetylglutamine C7H12N2O4 10.56 HMDB0006029 25561 73685 NA dehydrocarnitine C7H13NO3 8.61 NA NA NA N-Acetylornithine C7H14N2O3 13.84 HMDB0003357 439232 16543 C00437 NA Diaminopimelic acid C7H14N2O4 14.7 HMDB0001370 439283 16026 C00666 352 L-Cystathionine C7H14N2O4S 14.41 HMDB0000099 439258 17482 C02291 39 Homocitrulline C7H15N3O3 13.43 HMDB0000679 65072 17443 C02427 46 Acetylcholine C7H15NO2 9.71 HMDB0000895 187 15355 C01996 57 4-Trimethylammoniobutanoic acid C7H15NO2 13.4 HMDB0001161 134 1941 C01181 6043 L-Carnitine C7H15NO3 13.12 HMDB0000062 2724480 11060 C00318 52 Homo-L-arginine C7H16N4O2 17.98 HMDB0000670 9085 27747 C01924 5640 p-Aminobenzoic acid C7H7NO2 6.99 HMDB0001392 978 30753 C00568 3261 Trigonelline C7H7NO2 10.87 HMDB0000875 5570 18123 C01004 273 3-Hydroxyanthranilic acid C7H7NO3 5.37 HMDB0001476 86 15793 C00632 3275 Pyridoxamine 5'-phosphate C8H13N2O5P 14.03 HMDB0001555 1053 18335 C00647 NA N-Alpha-acetyllysine C8H16N2O3 13.65 HMDB0000446 192590 35704 C12989 5435 N6-Acetyl-L-lysine C8H16N2O3 NA HMDB0000206 92832 17752 C02727 5216 N-a-Acetyl-L-arginine C8H16N4O3 13.26 HMDB0004620 67427 40521 NA DL-2-Aminooctanoic acid C8H17NO2 13 HMDB0000991 69522 75145 5923 Glycerophosphocholine C8H20NO6P 13.31 HMDB0000086 71920 16870 C00670 370 Pyridoxal C8H9NO3 6.39 HMDB0001545 1050 17310 C00250 6312 L-Phenylalanine C9H11NO2 8.66 HMDB0000159 6140 17295 C00079 28 L-Tyrosine C9H11NO3 10.73 HMDB0000158 6057 17895 C00082 34 Deoxyuridine C9H12N2O5 6.14 HMDB0000012 13712 16450 C00526 5086 Uridine C9H12N2O6 7.43 HMDB0000296 6029 16704 C00299 90 Uridine 5'-monophosphate C9H13N2O9P 13.59 HMDB0000288 6030 16695 C00105 NA Deoxycytidine C9H13N3O4 8.1 HMDB0000014 13711 15698 C00881 3367 Cytidine C9H13N3O5 9.11 HMDB0000089 6175 17562 C00475 3376 Uridine 5'-diphosphate C9H14N2O12P2 13.88 HMDB0000295 6031 17659 C00015 NA Cytidine monophosphate C9H14N3O8P 13.76 HMDB0000095 6131 17361 C00055 5143 Carnosine C9H14N4O3 14 HMDB0000033 439224 15727 C00386 38 Uridine triphosphate C9H15N2O15P3 14.05 HMDB0000285 6133 15713 C00075 5277 CDP C9H15N3O11P2 13.98 HMDB0001546 6132 17239 C00112 6313 Cytidine triphosphate C9H16N3O14P3 14.23 HMDB0000082 6176 17677 C00063 5136 L-Acetylcarnitine C9H17NO4 11.38 HMDB0000201 1 NA C02571 5213 Pantothenic acid C9H17NO5 8.29 HMDB0000210 988 7916 C00864 241 Muramic acid C9H17NO7 13.09 HMDB0003254 22833605 28118 C06470 3381 Cinnamic acid C9H8O2 NA HMDB0000567 5372954 35699 C10438 310 C22 Sphingomyelin (d18:1/22:0) C45H91N2O6P 5.7 NA NA NA Lysodihydrosphingomyelin (d18:0) C23H51N2O5P 7.35 NA NA NA L-Fucitol C6H14O5 8.7 HMDB0041500 3429 NA NA CMP-Sialic Acid C20H31N4O16P 13.84 HMDB0001176 448209 16556 C00128 NA Fucose-1-phosphate C6H13O8P 14.01 HMDB0001265 65369 12387 C02985 6120 Mevalonic acid-5-pyrophosphate C6H14O10P2 14.01 HMDB0001090 439418 15899 C01143 NA N-oleoyl taurine C20H39NO4S 2.19 HMDB0242113 4941625 NA NA Taurocyamine (Guanidinoethyl sulfonate) C3H9N3O3S 11.1 HMDB0003584 68340 17228 C01959 6962 N-glutamyl taurine (glutaurine) C7H14N2O6S 13.2 HMDB0004195 68759 27694 C05844 NA N-lignoceryl taurine C26H53NO4S 2.07 NA NA NA N-palmitoyl taurine C18H37NO4S 2.1 HMDB0240594 14504290 132477 NA N-linoleoyl taurine C20H37NO4S 2.09 NA NA NA N-stearoyl taurine C20H41NO4S 2.07 HMDB0240595 168274 132479 NA Arachidoyl glycine (C20:4) C22H43NO3 2.44 NA NA NA Palmitoyl glycine (C16:0) C18H35NO3 2.48 NA NA NA METABOLITES_END #END