#METABOLOMICS WORKBENCH yenkoay37_20230910_182435 STUDY_ID:ST003104 ANALYSIS_ID:AN005082 #ANALYSIS TYPE: MS; ION MODE: HILIC POSITIVE ION MODE; (Institute: University of Sydney) VERSION 1 CREATED_ON 04-19-2024 #PROJECT PR:PROJECT_TITLE The Human Cardiac “Age-OME”: Age-specific changes in myocardial molecular PR:PROJECT_TITLE expression PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY A substantial proportion of the World’s population is ageing. One of the most PR:PROJECT_SUMMARY significant risk factors for heart disease is ageing. However, we do not PR:PROJECT_SUMMARY understand how the human heart changes with age. Taking advantage of a unique PR:PROJECT_SUMMARY set of pre-mortem, cryopreserved, non-diseased human hearts, we performed PR:PROJECT_SUMMARY multi-omic analyses (transcriptomics, proteomics, metabolomics and lipidomics), PR:PROJECT_SUMMARY coupled with biological computational modelling in younger (<25 years old) PR:PROJECT_SUMMARY and older hearts (>50years old) to describe the molecular landscape of human PR:PROJECT_SUMMARY cardiac ageing. In older hearts, we observed a downregulation of proteins PR:PROJECT_SUMMARY involved in calcium signalling and of the contractile apparatus itself. In PR:PROJECT_SUMMARY addition, we found a potential counteractive upregulation of central carbon PR:PROJECT_SUMMARY generation of fuel, upregulation of glycolysis and increases in long-chain fatty PR:PROJECT_SUMMARY acids. This is the first molecular data set of normal human cardiac ageing, PR:PROJECT_SUMMARY which may have important implications for the development of age-related heart PR:PROJECT_SUMMARY disease. PR:INSTITUTE University of Sydney PR:DEPARTMENT School of Medical Sciences PR:LABORATORY Cardiometabolic Medicine PR:LAST_NAME Koay PR:FIRST_NAME Yen Chin PR:ADDRESS The Hub, Charles Perkins Centre, D17, The University of Sydney, NSW, 2006 PR:EMAIL yen.koay@sydney.edu.au PR:PHONE +61486275851 PR:DOI http://dx.doi.org/10.21228/M8N42X #STUDY ST:STUDY_TITLE Metabolomics studies on human cardiac samples ST:STUDY_SUMMARY Targeted metabolomics was performed to measure polar metabolites in both ST:STUDY_SUMMARY positive and negative ionization mode on left ventricular tissue acquired from ST:STUDY_SUMMARY pre-mortem healthy donor hearts as classified by formal pathological examination ST:STUDY_SUMMARY and stored at the Sydney Heart Bank. The minimum number of observations for ST:STUDY_SUMMARY young (age ≤ 25 years) and old (age ≥ 50 years) cohorts using liquid ST:STUDY_SUMMARY chromatography-tandem mass spectrometry (LC-MS/MS). ST:INSTITUTE University of Sydney ST:DEPARTMENT Medicine and Health ST:LAST_NAME Koay ST:FIRST_NAME Yen Chin ST:ADDRESS Charles Perkin Centre ST:EMAIL yen.koay@sydney.edu.au ST:PHONE +61486275851 ST:SUBMIT_DATE 2023-09-10 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 25 ST:NUM_MALES 15 ST:NUM_FEMALES 10 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - old_1 Sample source:heart tissue | Group:Old | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old1_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old1.mzML SUBJECT_SAMPLE_FACTORS - old_11 Sample source:heart tissue | Group:Old | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old11_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old11.mzML SUBJECT_SAMPLE_FACTORS - old_13 Sample source:heart tissue | Group:Old | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old13_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old13.mzML SUBJECT_SAMPLE_FACTORS - old_3 Sample source:heart tissue | Group:Old | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old3_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old3.mzML SUBJECT_SAMPLE_FACTORS - old_5 Sample source:heart tissue | Group:Old | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old5_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old5.mzML SUBJECT_SAMPLE_FACTORS - old_6 Sample source:heart tissue | Group:Old | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old6_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old6.mzML SUBJECT_SAMPLE_FACTORS - old_7 Sample source:heart tissue | Group:Old | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old7_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old7.mzML SUBJECT_SAMPLE_FACTORS - old_10 Sample source:heart tissue | Group:Old | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old10_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old10.mzML SUBJECT_SAMPLE_FACTORS - old_12 Sample source:heart tissue | Group:Old | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old12_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old12.mzML SUBJECT_SAMPLE_FACTORS - old_2 Sample source:heart tissue | Group:Old | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old2_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old2.mzML SUBJECT_SAMPLE_FACTORS - old_4 Sample source:heart tissue | Group:Old | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old4_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old4.mzML SUBJECT_SAMPLE_FACTORS - old_8 Sample source:heart tissue | Group:Old | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old8_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old8.mzML SUBJECT_SAMPLE_FACTORS - old_9 Sample source:heart tissue | Group:Old | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=old9_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=old9.mzML SUBJECT_SAMPLE_FACTORS - young_10 Sample source:heart tissue | Group:Young | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young10_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young10.mzML SUBJECT_SAMPLE_FACTORS - young_12 Sample source:heart tissue | Group:Young | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young12_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young12.mzML SUBJECT_SAMPLE_FACTORS - young_7 Sample source:heart tissue | Group:Young | Sex:Female Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young7_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young7.mzML SUBJECT_SAMPLE_FACTORS - young_1 Sample source:heart tissue | Group:Young | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young1_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young1.mzML SUBJECT_SAMPLE_FACTORS - young_11 Sample source:heart tissue | Group:Young | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young11_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young11.mzML SUBJECT_SAMPLE_FACTORS - young_2 Sample source:heart tissue | Group:Young | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young2_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young2.mzML SUBJECT_SAMPLE_FACTORS - young_3 Sample source:heart tissue | Group:Young | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young3_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young3.mzML SUBJECT_SAMPLE_FACTORS - young_4 Sample source:heart tissue | Group:Young | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young4_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young4.mzML SUBJECT_SAMPLE_FACTORS - young_5 Sample source:heart tissue | Group:Young | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young5_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young5.mzML SUBJECT_SAMPLE_FACTORS - young_6 Sample source:heart tissue | Group:Young | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young6_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young6.mzML SUBJECT_SAMPLE_FACTORS - young_8 Sample source:heart tissue | Group:Young | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young8_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young8.mzML SUBJECT_SAMPLE_FACTORS - young_9 Sample source:heart tissue | Group:Young | Sex:Male Sample_Data:RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))=young9_H.mzML; RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))=young9.mzML #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE Young donors (aged 25 years or younger) and older donors (aged 50 years or SU:AGE_OR_AGE_RANGE older). SU:GENDER Male and female #COLLECTION CO:COLLECTION_SUMMARY Control donor hearts that were considered suitable for transplantation but CO:COLLECTION_SUMMARY ultimately not used due to factors such as transport issues, immune mismatches, CO:COLLECTION_SUMMARY and size discrepancies between donor and recipient, rather than being CO:COLLECTION_SUMMARY post-mortem specimens were collected in this study. These hearts came from CO:COLLECTION_SUMMARY individuals who died of non-cardiac reasons and had no risk factors for heart CO:COLLECTION_SUMMARY disease, including having a BMI under 30. Following a thorough pathological CO:COLLECTION_SUMMARY review, these hearts were confirmed to be structurally normal through CO:COLLECTION_SUMMARY histological evaluation. Left ventricular (LV) samples were taken directly in CO:COLLECTION_SUMMARY the operating room, immediately snap-frozen in liquid nitrogen at -196°C, and CO:COLLECTION_SUMMARY then stored at the Sydney Heart Bank at the University of Sydney, at CO:COLLECTION_SUMMARY temperatures ranging from -170 to -180°C. This collection process received the CO:COLLECTION_SUMMARY ethical green light from the University of Sydney's Ethics Committee (USYD # CO:COLLECTION_SUMMARY 2021/122). CO:SAMPLE_TYPE Heart CO:STORAGE_CONDITIONS Described in summary #TREATMENT TR:TREATMENT_SUMMARY The samples detailed in this study did not undergo any treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Briefly, approximately 50 mg of ground heart tissue was weighed into 2 mL SP:SAMPLEPREP_SUMMARY Eppendorf tube and subjected to a two-phase extraction protocol involving SP:SAMPLEPREP_SUMMARY tissue, ice-cold extraction medium (methanol:water, and chloroform). Samples SP:SAMPLEPREP_SUMMARY were then centrifuged at 14 300 rpm at 4 °C for 25 min. The aqueous layer was SP:SAMPLEPREP_SUMMARY transferred into a new microfuge tube, concentrated in the Speed-Vac SPD120 SP:SAMPLEPREP_SUMMARY (Thermo Fisher Scientific) and dried under nitrogen stream, followed by SP:SAMPLEPREP_SUMMARY reconstitution in the acetonitrile/methanol/formic acid (75:25:0.2; v/v/v, HPLC SP:SAMPLEPREP_SUMMARY grade; Thermo Fisher Scientific) for the HILIC analysis, and SP:SAMPLEPREP_SUMMARY acetonitrile/methanol (25:25; v/v/v, HPLC grade) for the AMIDE analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic method to detect analytes such as amino acids, endocannabinoids, CH:CHROMATOGRAPHY_SUMMARY fatty acid β-oxidation intermediates, gut-derived metabolites, nucleotides, CH:CHROMATOGRAPHY_SUMMARY neurotransmitters, cofactors and vitamins. CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Waters Atlantis T3 (150 x 4.6mm,5um) CH:COLUMN_TEMPERATURE 40 CH:FLOW_GRADIENT The LC gradient program begins with an initial condition of 5% solvent A and 95% CH:FLOW_GRADIENT solvent B, with a flow rate of 0.25 mL/min, which is held for 0.5 minutes to CH:FLOW_GRADIENT establish system equilibration. The gradient then proceeds as follows: at 6 CH:FLOW_GRADIENT minutes, the mobile phase composition shifts to 60% solvent A and 40% solvent B CH:FLOW_GRADIENT for 3minutes; at 10 minutes, it changes back to 5% solvent A and 95% solvent B; CH:FLOW_GRADIENT at 11 minutes, the flow rate increases to 0.4 mL/min while maintaining a CH:FLOW_GRADIENT composition of 5% solvent A and 95% solvent B for a duration of 12.5 minutes; CH:FLOW_GRADIENT and at 24.5 minutes, the flow rate decreases back to 0.25 mL/min. The final CH:FLOW_GRADIENT condition is maintained for 1 minutes to ensure stability before subsequent CH:FLOW_GRADIENT analyses. CH:FLOW_RATE 0.250 – 0.400 mL/min CH:SOLVENT_A 100% water; 0.1% formic acid; 10 mM ammonium formate (pH ~2.5) CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_DISPLAY HILIC POSITIVE ION MODE AN:NUM_FACTORS 4 AN:NUM_METABOLITES 80 AN:UNITS abundance #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE API MS:MS_COMMENTS Targeted metabolite profiling was performed using MS multiple MS:MS_COMMENTS reaction-monitoring transitions. Multiple Reaction Monitoring (MRM) Q1/Q3 peak MS:MS_COMMENTS integration of the raw data files (Analyst software, v.1.6.2; ABSciex) was MS:MS_COMMENTS performed using software MultiQuant 3.0 (ABSciex). MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS MS_METABOLITE_DATA_START Samples old_1 old_11 old_13 old_3 old_5 old_6 old_7 old_10 old_12 old_2 old_4 old_8 old_9 young_10 young_12 young_7 young_1 young_11 young_2 young_3 young_4 young_5 young_6 young_8 young_9 Factors Sample source:heart tissue | Group:Old | Sex:Female Sample source:heart tissue | Group:Old | Sex:Female Sample source:heart tissue | Group:Old | Sex:Female Sample source:heart tissue | Group:Old | Sex:Female Sample source:heart tissue | Group:Old | Sex:Female Sample source:heart tissue | Group:Old | Sex:Female Sample source:heart tissue | Group:Old | Sex:Female Sample source:heart tissue | Group:Old | Sex:Male Sample source:heart tissue | Group:Old | Sex:Male Sample source:heart tissue | Group:Old | Sex:Male Sample source:heart tissue | Group:Old | Sex:Male Sample source:heart tissue | Group:Old | Sex:Male Sample source:heart tissue | Group:Old | Sex:Male Sample source:heart tissue | Group:Young | Sex:Female Sample source:heart tissue | Group:Young | Sex:Female Sample source:heart tissue | Group:Young | Sex:Female Sample source:heart tissue | Group:Young | Sex:Male Sample source:heart tissue | Group:Young | Sex:Male Sample source:heart tissue | Group:Young | Sex:Male Sample source:heart tissue | Group:Young | Sex:Male Sample source:heart tissue | Group:Young | Sex:Male Sample source:heart tissue | Group:Young | Sex:Male Sample source:heart tissue | Group:Young | Sex:Male Sample source:heart tissue | Group:Young | Sex:Male Sample source:heart tissue | Group:Young | Sex:Male 1-Methylhistamine 6598400.5470 6590389.0230 6672016.9980 6946347.0950 6948993.7160 7027072.1370 6176789.4450 6292607.1260 6236345.4760 7101540.6730 6807351.8710 6269663.3500 6429657.3910 7515877.3870 7286530.2410 7054345.2700 7801849.7070 7081161.7940 7712076.9310 7358388.7300 7025475.9680 7060695.5970 6560277.8770 6788861.7410 7281456.2000 2^-Deoxyadenosine 7830.5034 6876.2086 5531.3687 7238.2688 9155.1302 7586.2097 5376.9248 5999.3486 6078.5993 4922.4649 5112.5089 5512.9861 8264.2224 6099.9347 6280.1416 7158.7817 6732.4492 5200.3973 7426.0400 6805.8905 5175.9529 8379.8478 5643.6905 6246.6131 7695.9216 2^-Deoxycytidine 16364.7614 20835.6257 12582.4916 14463.6010 73302.9559 126241.3925 12139.9288 9093.2826 13501.8821 26890.9237 34330.6325 31702.3658 39418.3385 25308.3262 34186.7711 21356.8322 71257.4155 24533.4951 29038.4319 18557.0519 82183.4475 27373.4430 14009.5455 41541.6035 91349.9632 2-Methylbutyroylcarnitine 1982438.5700 5303864.0860 2547999.7340 1111581.2670 2035408.7500 526882.0595 3117948.0020 1536496.2330 2702885.0290 10962948.4000 5058281.3550 2376673.5800 9764986.9610 6564986.2460 2233664.0980 5060156.3620 4156500.1420 5858298.7550 2351884.3100 4011996.3910 3383206.3330 3505383.2840 4280790.1470 2297703.4390 1808047.7810 3-Aminoisobutanoic acid 180757.0238 260721.2160 184753.8707 214324.1712 142484.7875 83131.3429 211406.7839 185801.2774 220492.0082 243450.9498 240037.2732 218066.3014 181859.4921 275458.2729 260934.3017 205627.8146 207071.8922 239757.7977 182465.7129 184398.1303 239588.6433 194896.0218 257781.0525 173166.2070 247628.6712 3-Deazaadenosine 80755.6366 71682.3639 65692.6641 29170.9508 112013.9448 321527.6254 148635.1915 44131.1094 57557.9941 85371.0757 104462.2670 97402.2788 259546.3107 33605.5600 70573.3859 45487.9828 318440.7308 53378.8532 59303.1723 38149.2803 362462.1007 84208.6529 26318.8105 126548.7865 203684.4020 3-Methyl-2-oxovaleric acid 97945.8932 114876.6590 162691.3383 64095.2281 66280.7783 143326.7644 156610.2691 150948.3063 159048.2453 38989.4338 144887.0756 94366.9921 125038.2149 41626.6263 69517.4888 83711.8152 107403.6206 128200.6419 68807.3269 59959.1455 79412.2556 99095.5090 1737457.9950 179474.0221 32870.5285 5-Aminolevulinic acid 1123949.0490 1075053.0500 1131168.1100 1146829.7250 733306.4142 655449.2058 1126445.1050 1221049.8940 1182755.8590 1130287.4240 1294104.2820 1299763.4840 958992.4602 998160.6518 1285777.0460 1173980.3580 903513.7828 1214434.1770 1012847.0540 840562.6091 1214089.6530 979614.1483 1258428.8630 1033054.4800 1214196.6800 5-Hydroxyindoleacetic acid 19694.4383 44064.7484 53424.9178 65638.6660 23855.9748 38479.1327 55203.0684 38816.1100 26320.5200 19146.0245 85443.3503 90380.1904 63673.7329 46110.3180 30945.1350 62287.1092 47911.5203 35072.4512 46891.6775 21434.7464 30730.1800 23156.4270 102703.9987 93689.1558 21428.1176 Acetoacetic acid 451763.5219 574227.0496 414772.4024 415429.5357 339302.9431 165373.0713 488958.4587 481248.6457 475252.6178 588916.4986 596363.6866 466146.0201 397804.1636 619994.5730 568950.8305 454601.2697 432819.7041 508200.5070 376036.9990 361934.8553 478953.4083 413205.8114 601686.7933 453406.8192 567456.9747 Acetylcarnitine 950481776.1000 921624686.3000 959953209.6000 983336561.9000 917390560.9000 758594249.3000 964866460.1000 918725042.4000 934501751.6000 900786986.5000 964299352.3000 968747589.4000 947081033.5000 996134982.8000 996956381.6000 949749879.2000 967767526.3000 992059393.4000 1070475884 911818644.3000 1051441310 987174790.5000 708506299.2000 960221298.1000 1021388587 Acetylcholine 7127263.7710 7723055.4060 8124303.4520 8309090.7390 3572606.1800 2946315.1350 16407176.7100 16872335.7500 9008648.6260 11355565.7200 13609401.8800 9834769.9700 6513750.4320 9882250.8530 15703880.7700 9161899.4100 8116769.2960 11063841.6200 10864691.2300 8337692.5240 15416844.7600 9716295.8850 11251665.4400 11498108.0600 14292215.9100 Adenosine 797245824.9000 1356257912 1016325112 733980240.9000 947494861.3000 1917064845 752671756.9000 1564540054 1072173393 950705099.8000 1102263345 1030918692 469154158.6000 810977411 1062195315 959010102.9000 1381797897 1307955865 1260228049 330329899.2000 1059767459 1636995759 29747776.8700 717282944.7000 1876868706 Alanine 35301981.8000 60199688.7300 60982428.6100 44665804.9500 46033186.6500 37762370.4200 91526393.1300 76855557.7700 64026792.7500 57501867.4800 70777083.3300 69901422.2500 74326662.0200 77743131.4200 72675608.3100 45987452.9300 70093270.1400 74302775.4700 56482597.4200 33753434.1600 96822041.2200 61776871.4400 122137365.1000 64456263.9900 66186893.7900 Aminoadipic acid 55171.6338 65231.7130 72794.8321 66521.0235 26067.4197 54642.4047 49131.2427 82605.4490 70475.4125 52165.6415 69907.2452 83875.0370 69641.5483 78395.4064 58448.7550 52409.8466 93021.7009 71425.7663 71260.4943 55245.4148 72569.6317 92784.8653 289448.9058 134303.1439 57897.1396 Anandamide 18778.2637 9431.0907 22160.3518 17885.8031 11175.7514 34654.6034 11733.5734 8270.6367 7885.3581 14645.8182 14832.8472 10997.7874 11892.2541 13915.1982 9230.9058 21869.0944 24790.6601 20444.4291 11133.1355 8282.5998 6455.9285 27293.4808 11674.2185 10723.9080 16623.9159 Anserine 5023434.5200 1816916.0200 705485.4769 1360603.2070 754081.0662 2233990.1400 88775.0176 642402.2482 700372.5887 166450.5554 483832.0409 1018432.3490 312193.4020 290017.5500 1303038.4640 79132.2629 255900.4814 377672.9957 1098559.5960 294569.6126 2915738.2630 419366.1335 1314964.2030 248995.8841 839177.1291 Arginine 129514425.1000 121866046.3000 143948045 66506003.1500 126696129.7000 162935168.4000 171253030.2000 147918039.6000 170422355.6000 90617424.3300 150173071.8000 112819791.2000 138807147.9000 128367127.2000 100666574.8000 154769970.8000 87560348.9000 161764400 130981979.6000 75995803.6300 127959234.8000 129780731 710373855.4000 177144638.9000 99052714.7400 Asparagine 858982.4434 1843398.7300 1345754.8530 1145655.9460 1116123.0130 1072427.9350 1936623.7700 1724611.4220 1779762.0890 1197247.2510 1633864.2310 1502775.8850 1358653.5230 1693420.2240 1362576.0760 1049086.2180 1229154.1020 2310721.3110 999651.2463 2366274.7990 1252696.1810 2070742.0250 9571149.4580 1859591.4780 1265016.9570 Aspartic acid 1744740.7570 1591309.9600 1121455.5730 396509.0748 792135.2575 1656037.1770 992041.2225 841618.9243 6094345.2720 2029111.9680 3088608.1150 5001042.4100 1436277.4100 4333025.2800 1478777.0010 1785306.9440 401104.0639 1379488.7590 5565904.4250 913978.9401 951163.9166 3793498.8460 4990269.7060 3175001.1580 1218868.3490 Asymmetric dimethylarginine 26605422.1700 25560312.1200 37752588.3100 27031148.2800 11261654.6100 24872548.5000 38426281.0700 27626647.4600 37957078.4500 26506195.6500 24717150.8900 30017832.9200 21110187.4800 24823870 42097614.3100 22971813.8300 26007857.3400 16802001.0700 28497129.0900 17035875.3600 28512642.6300 21295346.2900 107947950.4000 24343441.7300 35180728.0600 beta-Alanine 148064.7342 145840.3401 111226.6173 155817.3184 227382.5313 185885.9576 105909.3081 87336.2606 126340.5348 186698.7991 154622.6366 120724.8319 139248.3070 180794.0307 356997.9449 134804.1542 198064.9998 523996.1647 212490.4620 201255.0765 107692.4377 188813.4061 144638.3975 152135.7270 203984.0670 Betaine 433660278.2000 400954487.7000 246506209.7000 485892640.7000 214960628.2000 329174895.2000 644140716.1000 478917092.8000 350847710.5000 592108465 544432132.2000 314408520 281200915.9000 496996128.5000 568846578.9000 410313705.9000 617114192.1000 219703296.4000 478910179.6000 305921468 515743346.2000 435185335.7000 401122304.5000 399814100.3000 544774289.7000 Butyrylcarnitine 375224860.8000 315851677.3000 503473864.9000 339188092.7000 335467523.8000 199027951.6000 492187331.4000 485211100.9000 379617704.4000 282946574.9000 344816972.3000 364604789.2000 364573540.6000 428009303.4000 407072048.8000 435009884 507464931.3000 480161274.2000 423180712 337765230.7000 493261340.9000 455912337.5000 105770834.8000 382036351.9000 384754610.1000 Carnitine 693765411.6000 827676664.4000 649568280.6000 692059983.3000 533962867.7000 324692719.6000 718258019.2000 664215419.4000 715755111.9000 851862437.7000 850052697.6000 726276747.3000 635876987.7000 926524492.9000 857793308.3000 695397969.5000 716835896.1000 777558368 633915994.2000 600785576.1000 784530323.2000 643910437.6000 814097028.7000 684823216.9000 842597015.2000 Carnosine 15728031.3600 25469077.1300 29839737.4600 9652255.3910 16402339.1900 70954161.1000 23057512.6900 12908442.1500 13080726.9700 2150026.8120 7409291.4600 16616357.3100 9879561.0670 8753469.5330 9981715.0100 9672070.2610 8569152.1420 15611537.4000 73129468.8900 79971249.6600 15170861.2900 37404197.6400 10546539.6400 29823924.7600 8608719.3690 Choline 2133184.6870 1089639.2440 1993237.4890 867854.3801 815480.5806 3129787.2730 3535022.1120 2569911.4320 3105325.7960 1344341.0120 1402011.0870 1141858.4790 983933.5535 1751976.5460 1600033.9820 3575250.0490 2555022.1030 2062796.3470 1508549.3410 4406386.3910 1026596.0050 3240396.1340 5657491.0520 1605155.4380 1321986.9700 Citrulline 85798.2264 209723.8627 251697.2654 143748.3312 85299.9463 485238.3704 335797.5496 374551.4102 222436.6931 626584.2312 189335.2275 182390.0410 502296.2079 480346.7268 389198.8667 137183.1462 328677.6102 48303.3839 410408.0708 82369.3283 271862.5563 155233.4403 372140.3821 199592.2813 314974.7911 Colchicine 31423.9552 23877.1632 24421.0141 30377.7847 20972.8816 33341.3027 36709.0542 31131.8472 30738.7739 31883.9987 33042.2013 34919.4093 13341.7378 61602.7310 51099.6820 51002.4895 45114.9031 46988.3556 60431.1232 60327.8326 57855.7948 51340.3762 40209.6099 41196.3324 79071.7045 Cotinine 288426.1165 175327.6357 250867.9166 229378.0319 174282.2071 256026.9837 284896.4959 225275.0335 253873.8192 334676.1058 215583.6726 295636.2846 189779.0222 298783.8620 296909.8927 309124.0655 237047.2919 287305.2917 292518.5688 294173.8273 327408.8921 322426.4674 331179.6507 351532.3453 302899.1855 Creatine 18877355.2700 13838280.8600 14039869.8800 16000717.7100 14642800.3600 16409367.9100 16806958.4900 14838111.4100 16267234.8800 20198153.4100 16046122.5400 15721105.4200 10879950.1100 23214665.4300 23542813.8300 20570033.2900 20026676.6700 19675417.1100 23612024.1100 23539704.5800 22071257.9500 23948804.5900 19726366.1400 20794581.2200 24901744.7500 Cyclic AMP 119554.9806 121528.7146 186077.3943 146442.4020 50698.5307 83415.4467 136752.1097 337491.6289 111288.8547 124658.1556 112551.3921 134088.3596 202774.5810 88969.2432 174105.7608 100851.6511 276722.3219 113726.6462 124776.9397 62617.2470 133447.0549 189459.9322 9943.8583 143143.2542 171567.4922 Cystamine 423457.2770 376103.1765 292514.8664 628912.9914 90406.3183 676196.7721 1795722.3670 104102.3577 198497.3346 179546.6288 476095.0331 1071159.8180 691320.1371 918257.0195 647433.8322 814718.1381 172212.2363 47207.2857 395534.0508 282566.9044 326539.5382 207521.1897 346411.2807 264478.6945 522551.3588 Cysteamine 39332.1526 12099.2544 9031.2614 40434.5222 32688.1054 39560.1768 19065.1493 25952.4052 14298.8699 19415.9142 18732.1538 9434.7837 11107.2107 15788.8412 34313.2476 7388.9909 30093.6245 15127.5516 25942.3632 9207.9747 20334.7999 11419.8417 10141.1890 14610.4400 30854.0611 Cytidine 3944926.0580 3539218.5430 3736194.5700 1589581.1260 4873637.3230 30674731.2000 7776818.2490 2309945.8500 3550208.9970 4241574.8360 7133918.8280 5505879.6530 15030530.7100 1628961.9370 3406057.1660 2184874.2130 29548150.3700 2955832.6350 3682126.9010 1478970.6640 29619364.7400 3838022.4250 1680147.9840 12167137.6800 11413372.7500 Cytosine 2699939.5060 2108533.7550 2481746.9880 1016614.4170 3078856.1360 18685521.7000 4893311.4260 1414939.7910 2344034.9100 2635262.7300 4305677.1420 3447251.5570 9890628.5640 1071311.2560 2265143.1070 1348203.3600 18162693.7900 1865914.2650 2324154.2500 917634.1232 19337304.9700 2432782.1620 1897825.3350 7809147.1170 7316943.1330 Dimethylguanidino valeric acid 25065.9693 42239.0920 25924.0892 48553.3934 19183.0066 43630.8427 57425.8384 41232.9295 37190.2769 35993.0826 38835.7998 76831.6997 60270.8479 39483.2477 45840.4023 28481.4775 31845.0574 30485.9676 63709.4147 28453.3321 28684.4524 74275.9159 57900.7785 Gamma-Aminobutyric acid 121419.6444 137234.1747 107420.4525 120504.4540 92020.8295 49987.1051 112678.1942 109112.8940 112036.7563 154007.1158 163104.9516 132539.4782 112327.9282 156310.5066 165042.2827 107006.1195 111830.8529 136684.6092 103405.9535 105612.9206 131802.9700 109095.7463 140082.0438 110453.1777 150815.6250 Glutamic acid 306542051.1000 310008877.2000 292799106.6000 161512101.5000 156344595 278114043.6000 189131707.9000 392531397.9000 291916661.9000 224708471.6000 355730393.1000 290129644.5000 255270795.6000 265601832.8000 331099109.4000 330713220.2000 196781885.6000 170944948.1000 270115796 286850494.3000 271152913 341129994.8000 315748917.6000 289656785.2000 291349494.5000 Glutamine 1388885.8480 1660129.5320 1580893.0260 1214067.5520 918172.9299 989485.4246 2014101.8790 1932499.8910 1978042.2360 1260220.1840 1832411.8950 1513177.4780 1612053.7120 1050176.8220 1274024.0320 1658196.2860 1134592.9140 1279387.4690 1361657.8010 1201868.3170 1792831.6980 1580581.9260 1465266.6720 1453860.6430 1146480.1290 Glycine 40083.5057 35486.5796 56831.9231 153239.5157 37898.9560 62227.0555 34191.2568 26346.8118 32006.7915 67932.3731 37483.7413 38116.4924 34737.4559 61925.3271 94244.9692 22640.5996 52409.5666 51208.8079 47559.0847 61325.0189 113233.2035 35622.9083 405373.3925 61242.4381 97955.4445 Histamine 1214798.8790 1225878.4820 722413.7082 409590.5193 3114913.8780 7291452.2250 3476512.1900 520729.8577 1242515.7420 961817.4050 1576670.0350 1352997.7610 3998714.0580 360635.8689 1043956.7140 1024547.2300 8348646.0770 3137348.3620 1096682.0570 1184438.7690 5056423.4280 1520370.5050 7741647.3400 4675303.3030 1976408.3890 Histidine 99217669.4300 146268295.3000 144916356.2000 128780423.3000 688522362.6000 166567457.7000 619368912.8000 201920379 131727951.7000 104448434.8000 111005076.8000 211571659 195912220.2000 102345445.3000 218248442.6000 70360523.0900 174604685 108306961.2000 105432321.1000 1421106767 173046260.9000 762230421.2000 731183394.8000 85218374.9600 139067637.2000 Homocysteine 3339040.6210 2214909.2760 3533731.5160 3828998.9790 2025975.9310 3133161.9740 2799647.7030 2558164.8120 2477414.0580 3448869.3950 3377274.2780 3003955.5140 2734713.5050 5057212.7970 5249931.4080 3219642.5800 6993273.1260 3949646.2510 3809782.4520 2638931.1270 4603283.6640 3434761.2380 5501145.9760 3069170.8390 6204247.5140 Homoserine 6439354.3200 14395863.7700 9923981.3830 2147697.7300 4712503.8630 5798592.6660 13044183.6000 15057812.2700 15243036.5000 6553652.5720 17527462.5100 13623973.0500 13478153.3600 12668884.7400 8294293.3600 8722463.8710 12714421.5300 15249786.3500 11957372.0800 14150932.0600 11566133.6900 18067526.3200 80387823.8100 33267152.2200 8813761.0490 Indole-3-propionic acid 12985.5929 21014.8902 25756.6463 113641.1149 7891.3780 67004.8193 16985.9288 15993.7195 14044.5073 16936.2717 23173.9178 13924.2047 4887.3639 14002.9134 9517.2130 8552.4871 10964.8429 9232.0292 8519.1682 4932.7726 17252.5636 7730.3090 8937.3248 4277.5912 10492.9607 Isoleucine 460198.2544 1169521.7930 547439.4838 175228.3423 794800.1370 1722783.8760 4019534.7910 832925.4759 968244.8100 363328.3760 1743861.7220 556672.4416 877893.8922 920353.5054 398625.8309 772801.2209 3183624.7160 2546141.7920 452713.3957 660895.7847 591993.5633 815709.9160 63380704.6000 1280872.6070 413434.8751 Isoleucine_Leucine 11064242.0500 20703842.2500 18589609.1500 8732921.4710 16085935.0900 28363591.8400 68663879.9800 23321482.9700 18239947.3100 9641546.4720 39912014.2800 16886121.5300 18735588.1100 18666043.4400 15519569.3200 17379660.4300 60399146.5800 45914595.1300 12842353.8200 14131468.9300 16122559.1500 19823309.6300 770522932.7000 27055535.6900 14533971.6700 Isovalerylcarnitine 35572995.1400 93215852.1400 43202142.7800 19811296.2700 33560390.4300 9227700.1690 56001790.0400 27565034.1000 46748779.6100 185382173.3000 88102776.8600 41086652.2300 165453155.6000 110391093.8000 37271405.8600 87697997.0800 69275064.8800 99915106.2600 40667812.1400 69825671.6400 57159912.2600 59534155.1900 72773019.4400 39711558.9000 31076068.4400 Kynurenic acid 267273.2301 386752.1950 641634.9793 705632.5696 274810.6660 694746.4889 539628.0532 139947.2030 130003.3845 282623.7162 637498.0461 956246.4424 635289.2348 1038750.5750 576731.6977 466373.3534 2676353.3270 572442.7780 718628.9185 427736.6356 2307.7347 204719.8146 825382.9940 776100.3717 442246.0556 Leucine 407801.1677 688683.5050 722917.0659 372872.1112 534575.3827 956375.3799 2153708.1550 863519.3481 606126.7743 355436.2081 1408803.8270 623953.0706 606122.8016 643840.9475 601547.3813 626705.3706 2160365.6050 1499319.7700 479193.8656 458759.7462 636068.3839 712758.5490 28620371.7000 957860.5933 523018.7397 Lysine 109816944.9000 132969000.7000 122759342.7000 95624202.8500 75411929.0400 82694086.3700 162614036.3000 149349737.5000 157025674 101302036.1000 147174339.5000 123274760 127487778.8000 88345553.3600 103310892.3000 137237116.2000 89763783.6300 107754793.5000 111642291.6000 97212648.9700 140022384.8000 127855834.5000 121655253.7000 113156661.7000 94735155.6100 Methionine 782891.7731 2201205.9500 698694.4439 442341.2398 1369702.5120 916708.0199 1817936.2480 2678585.6960 1817945.3360 633423.9416 2044042.5220 2366391.4520 1682410.6380 2128278.3560 1918574.0110 2086235.7290 632255.6009 3372130.4490 1596052.5480 2841796.4800 1217185.0740 3394037.2920 46312063.4400 2098456.6310 1612325.4620 Methionine sulfone 1411400.2520 3668010.2480 3011597.8280 3060571.5650 2060722.8380 2617581.0080 4028449.5370 4145199.5310 2559092.8500 1619670.2050 4839248.3870 3603001.8890 2858744.1440 4026514.2180 5879028.3760 3187500.7020 3690198.3940 4147401.6260 2855228.1100 2476473.9030 2481440.8180 2967924.0460 94192211.9700 4091394.1270 5861491.1140 N-Acetylglutamine 7053113.8480 12597763.5300 18908976.2300 6024380.4210 8206096.3270 12390061.1700 26097789.3300 14912586.1400 19246687.5400 10920800.3100 20897230.7200 25361454.2000 12111061.1300 14034948.6800 27816550.5900 16270350.8900 15186097.6300 28818114.9000 11329375.6400 17068441.1200 25502321.9500 24205868.5400 117691352 35732524.0700 26461927.7000 NG-monomethyl-L-arginine 450742.5024 343982.9239 678010.8842 454069.0089 316788.7292 866115.8734 775354.1582 485183.4935 702738.8636 606789.1369 492281.7093 393177.5483 412123.4803 287141.4001 404008.6282 296075.7222 280346.3773 279834.6562 422218.0804 395056.7373 302928.5617 378624.3244 8367529.2040 601083.9809 393070.9180 Norepinephrine 446545.3903 392852.5748 886192.8419 840689.3484 309069.8279 580998.1516 495413.3804 611524.2170 929195.7216 347218.3668 654351.1590 788595.4352 256449.1536 575716.9652 1109636.8820 395570.5408 465960.6959 386325.3659 426627.9543 483755.2637 921991.1564 539476.6015 1279586.4540 486141.7664 898901.2129 Ornithine 1552543.8850 1716497.5930 2583496.4320 925992.4351 995944.2565 4195387.4740 3743363.6320 1393150.4300 2984252.2230 1270928.3290 2373052.1400 1565611.7370 1810347.9240 664221.2669 1972789.8570 3648503.1970 1560375.3210 2863857.1760 1552132.1590 524785.7499 2047701.1200 2296740.3620 2281480.8240 4063765.3440 1173050.9810 Phenylalanine 18665799.2500 40238345.8300 32633362.1200 40893247.6700 19734889.0800 23269730.7700 57464398.6300 28868344.7800 28558415.6000 21805730.0400 37549750.7100 35949719.8300 33426337.0700 36814311.2800 38621871.2100 29923122.9100 46933158.3000 51538074.6800 24186911.2800 22633190.7600 26499829.7800 29644878.6400 532506501.6000 43845566.6400 33619643.4300 Phosphocholine 412148.5284 289883.3710 286022.7456 410388.4603 375221.6895 336987.6066 361710.2004 261320.4265 386240.2330 354850.7771 290804.3677 366745.2491 356737.0149 414464.2627 515424.0408 353815.0291 523238.1220 493355.0550 539050.0603 529052.1533 422996.0005 412088.5860 431864.3589 365821.2701 555102.4909 Phosphoethanolamine 665105.3389 638000.9057 673456.6904 738521.1452 679960.4018 635308.1910 642786.0927 619429.3038 626567.6378 701258.8888 605649.9959 617337.2620 656190.8240 720971.0550 727291.3894 697057.9698 647024.2557 741255.7802 726003.1748 709645.4943 709267.9342 731866.9929 709467.5013 656659.3583 758715.7229 Proline 18862954.9600 25820297.2900 15790533.1100 24465008.8600 13103301.7900 25818662.7100 13076679.6500 8490370.5890 9864853.3830 15740015.1900 8547954.9400 14360905.4400 16400799.3500 31769772.5300 21277871.0900 11154762.9300 24306017.7400 24835236.6000 19206369.5800 22333250.1200 67912698.7700 22460397.6500 274204602.9000 25492303.7700 23193831.7600 Purine 31193.2742 50888.3865 46822.5821 58782.0919 26818.8037 37821.5701 75825.7486 39222.2710 37981.6823 28279.2223 58614.6107 54126.5221 50693.1110 55372.5078 61275.5000 35702.2331 57654.6452 76064.9649 31165.2262 35308.8639 33323.1937 34440.5400 1472969.1010 59478.9431 45364.9489 Pyridoxine 2472457.4310 1757607.8740 1656611.4870 2550929.3980 1252267.7560 1688246.9660 2013813.4830 1796966.6940 2538986.6740 2074725.4750 2495242.7200 2830606.2650 2152928.5050 2991494.0570 3540380.0360 2656798.9890 2999490.0570 2208977.5750 2337523.7300 2033276.2430 2736497.2200 2060854.3000 2946557.5120 1768543.4340 3249128.4770 Riboflavin 3879358.9890 2408990.7610 2650501.2760 3572179.7850 2666394.7050 2495317.1460 13172248.9700 4515712.4780 1291299.8580 4208583.0630 3527713.0040 6420845.3570 5560144.8280 8413201.7870 5980359.6000 3118845.7030 12879832.4600 3000968.5090 6026603.2670 3735173.0420 3989542.5710 1608389.5530 93292135.2300 3354657.2980 6724174.9100 Serine 1683153.2750 2110538.3550 1748563.7870 1252142.1650 1101060.8610 1246079 1287077.3450 2653254.9090 1763265.5820 1338610.6260 1787955.2410 1616214.7280 1414474.3330 2320054.3890 3023725.0910 1025365.6090 1881857.0210 1748803.4420 1528346.2850 1282245.9570 2403512.3920 1884072.4060 14722484.1800 1707443.2940 2790325.8270 Serotonin 30751.4366 109562.8411 47193.7425 62900.3887 53741.6943 61886.9132 111964.9171 19415.0180 41193.0281 67222.1837 62927.6288 36023.1045 72790.9011 59167.1254 79044.7864 39145.3241 60104.9612 138431.6621 40659.1553 109036.4182 59343.5906 48304.9672 183003.1817 86395.8947 73822.6231 Spermine 26826183.6400 23472455.3800 36465168.4800 24331171.0100 10287805.2100 23629920.5200 36914035.4500 26309780.4000 35554031.2300 24887688.7300 24521421.0700 29072194.9400 20659626.3200 20873795.0100 34100387.9100 20894369.5300 23086773.3200 14989120.7600 25059015.4000 14556102.8100 25592057.1000 18911252.2700 96484997.4800 22106207.4600 31030460.2000 Taurine 51847163.1500 54499181.2500 74077577.7100 41933301.1300 32812857.2500 74468053.4000 50716188.7300 48493934.3200 61522582.3800 37250990.3800 77112505.7700 79183054.1300 68465473.9700 62403926.2900 59253669 37501013.4200 93718177.2100 57374518.3200 65505180.7200 43538286.2500 56218417.6800 54246140.9600 61417220.5700 63770237.4100 53626060.2300 Thiamine 32868.0084 42252.0285 28005.2935 23968.6849 36804.6783 115696.4263 171313.9098 35817.4104 14637.4845 18677.7979 35875.9943 20213.5353 68266.1156 26233.8279 23431.5754 38461.5240 71810.6246 254888.8661 23540.8219 12111.7692 50484.4477 25252.0409 7581148.2230 29580.8188 24960.4189 Threonine 7415942.6650 17543286.2900 12267753.9400 2664060.2170 5890384.6680 7558224.1540 15993974.3400 18027936.2400 18811751.9300 8261643.4760 21285488.3700 17150228.0100 17046400.1500 15431814.2400 10258471.3900 10905787.0500 15797390.8500 18753235.4800 14730526.8900 17562393.0600 13852263.6500 22082638 102992224.4000 38793847.4300 10804894.1700 Thyroxine 13896.6417 28024.7729 43090.8417 36744.3031 31635.2472 31621.3380 29114.4987 21255.1080 25515.4922 23475.1094 36344.1692 13969.8149 45801.6709 25402.0448 22761.4218 13128.3124 33583.9776 17226.1429 27609.5109 6075.3588 17577.4294 12377.1310 18932.7763 17681.1322 16171.6869 trans-hydroxyproline 8857919.9270 6862404.1850 6759025.4900 7349601.9240 6894139.7950 7912647.8850 7817975.5790 7147837.5080 7762555.0790 9467539.1010 7361826.7340 7467499.8850 5298658.5630 10054770.4100 9947297.2760 9283813.1080 8909013.2170 8510184.2340 10286402.8300 10838959.6300 9559385.5470 10057491.3100 9042729.5520 9762589.0870 10768471.1500 Triiodothyronine 5734.1734 13652.0190 18373.7065 25155.5797 10439.6802 12452.4320 13289.7978 14242.5928 8459.4436 6794.5217 22884.2602 9145.2998 25028.4016 15894.0100 11024.1996 13679.1222 15985.2587 3910.5708 17360.1322 8766.9708 9777.0120 21546.2563 8333.6019 8369.6732 9817.6966 Trimethylamine 40658695.7900 46511633.0200 39311762.1600 40643045.8100 29711704.6100 17844056.7600 47140189.0900 46560209.9200 43369607.7200 49569792.3200 52892597.4900 41992060.1900 36530526.1400 52707768.9900 52000141.9300 40347145.6300 40831316.1900 47426227.5700 36490175.4500 36094015.2800 50227561.6000 40517929.1400 52325148.4500 40596387.9400 52128547.8400 Trimethylamine N-oxide 6657677.8920 3280468.7740 2117469.1820 11352931.5900 1807716.2430 3349053.8130 6503198.5790 11445207.9800 3283005.2730 1956633.7080 3821784.1420 5871999.2460 2981471.2090 2889253.4800 3620309.3770 2310352.7110 4653111.5610 2702847.6450 4230884.5820 1979857.1700 3220359.4110 2142107.6660 633416.4315 1400777.8080 3041318.7580 Tryptophan 1741706.2560 14541354.3200 8621400.9140 5764815.9490 9099934.6070 16565304.1200 22779401.0300 8920535.0550 4392238.3720 2428442.3260 16967026.9300 7870995.2800 9847535.2270 11406505.8600 3484199.9260 12993529.9900 10497506.5900 13783094.3800 4025346.6160 5581949.9130 1889208.6010 8699580.9800 288331083.1000 11671398.8900 4102991.6360 Tyrosine 1594969.1070 4180849.4810 3354066.4260 3407421.6940 2354730.8100 2981203.9820 4290396.2670 4755996.8620 2699748.3370 1787471.5660 5471349.5170 3926879.9040 3190075.3740 4391251.0430 5907620.6370 3521039.3450 4279853.0640 4918220.0250 2973902.9860 2815252.6980 2516321.2740 3324973.2910 107732702.3000 4801373.9320 6571526.7090 Uridine 11279076.6100 8513863.3920 7504245.9740 3672583.8210 33742790.9500 58547808.2900 33303317.7400 4404400.9820 9168481.5220 10813451.1400 15610663.2000 13120177.2600 37065222.2300 3740174.7810 11507792.2900 10860718.5400 106777606.9000 34029960.9000 11587782.0900 14260474.7700 61012325.4300 14094917.3500 95722155 57162495.4000 22684460.1400 Valine 4997378.8830 6615276.6810 8841511.2580 4075063.5660 5038733.1140 12164607.5700 18407579.0300 16730329.2500 6386950.5370 5527063.9730 15533451.0700 7250104.1460 7333931.1100 9741125.6120 8737308.7670 8459044.6770 24189035.3900 14386085.1200 5712037.9850 7111377.7040 8053661.3860 8947272.8960 196557842.2000 10734322.3700 7863056.6420 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1-Methylhistamine C05127 2'-Deoxyadenosine C00559 2'-Deoxycytidine C00881 2-Methylbutyroylcarnitine - 3-Aminoisobutanoic acid C05145 3-Deazaadenosine - 3-Methyl-2-oxovaleric acid C00671 5-Aminolevulinic acid C00430 5-Hydroxyindoleacetic acid C05635 Acetoacetic acid C00164 Acetylcarnitine C02571 Acetylcholine C01996 Adenosine C00212 Alanine C00041 Aminoadipic acid C00956 Anandamide C11695 Anserine C01262 Arginine C00062 Asparagine C00152 Aspartic acid C00049 Asymmetric dimethylarginine C03626 beta-Alanine C00099 Betaine C00719 Butyrylcarnitine C02862 Carnitine C00318 Carnosine C00386 Choline C00114 Citrulline C00327 Colchicine C07592 Cotinine - Creatine C00300 Cyclic AMP C00575 Cystamine - Cysteamine C01678 Cytidine C00475 Cytosine C00380 Dimethylguanidino valeric acid - Gamma-Aminobutyric acid C00334 Glutamic acid C00025 Glutamine C00064 Glycine C00037 Histamine C00388 Histidine C00135 Homocysteine C00155 Homoserine C00263 Indole-3-propionic acid - Isoleucine C00407 Isoleucine_Leucine - Isovalerylcarnitine - Kynurenic acid C01717 Leucine C00123 Lysine C00047 Methionine C00073 Methionine sulfone - N-Acetylglutamine - NG-monomethyl-L-arginine C03884 Norepinephrine C00547 Ornithine C00077 Phenylalanine C00079 Phosphocholine C00588 Phosphoethanolamine C00346 Proline C00148 Purine C15587 Pyridoxine C00314 Riboflavin C00255 Serine C00065 Serotonin C00780 Spermine C00750 Taurine C00245 Thiamine C00378 Threonine C00188 Thyroxine C01829 trans-hydroxyproline C01157 Triiodothyronine C02465 Trimethylamine C00565 Trimethylamine N-oxide C01104 Tryptophan C00078 Tyrosine C00082 Uridine C00299 Valine C00183 METABOLITES_END #MS_ALL_DATA MS_ALL_DATA:UNITS abundance MS_ALL_DATA_START metabolite_name young_1 young_2 young_3 young_4 young_5 young_6 young_7 young_8 young_9 young_10 young_11 young_12 old_1 old_2 old_3 old_4 old_5 old_6 old_7 old_8 old_9 old_10 old_11 old_12 old_13 1-Methylhistamine 7801849.707 7712076.931 7358388.73 7025475.968 7060695.597 6560277.877 7054345.27 6788861.741 7281456.2 7515877.387 7081161.794 7286530.241 6598400.547 7101540.673 6946347.095 6807351.871 6948993.716 7027072.137 6176789.445 6269663.35 6429657.391 6292607.126 6590389.023 6236345.476 6672016.998 2'-Deoxyadenosine 6732.449245 7426.040023 6805.890464 5175.952913 8379.847797 5643.690479 7158.781714 6246.613113 7695.921612 6099.934672 5200.397298 6280.141584 7830.503364 4922.464874 7238.268767 5112.508855 9155.13023 7586.209743 5376.924754 5512.986108 8264.222411 5999.34858 6876.20865 6078.599307 5531.368738 2'-Deoxycytidine 71257.41553 29038.43195 18557.05189 82183.4475 27373.44299 14009.54549 21356.8322 41541.60348 91349.96321 25308.32615 24533.49511 34186.77106 16364.76143 26890.92365 14463.60098 34330.6325 73302.95587 126241.3925 12139.92878 31702.36577 39418.3385 9093.282609 20835.62567 13501.8821 12582.49155 2-Methylbutyroylcarnitine 4156500.142 2351884.31 4011996.391 3383206.333 3505383.284 4280790.147 5060156.362 2297703.439 1808047.781 6564986.246 5858298.755 2233664.098 1982438.57 10962948.4 1111581.267 5058281.355 2035408.75 526882.0595 3117948.002 2376673.58 9764986.961 1536496.233 5303864.086 2702885.029 2547999.734 3-Aminoisobutanoic acid 207071.8922 182465.7129 184398.1303 239588.6433 194896.0218 257781.0525 205627.8146 173166.207 247628.6712 275458.2729 239757.7977 260934.3017 180757.0238 243450.9498 214324.1712 240037.2732 142484.7875 83131.34294 211406.7839 218066.3014 181859.4921 185801.2774 260721.216 220492.0082 184753.8707 3-Deazaadenosine 318440.7308 59303.17227 38149.28029 362462.1007 84208.65286 26318.81052 45487.98276 126548.7865 203684.402 33605.55999 53378.85323 70573.3859 80755.63661 85371.07566 29170.95077 104462.267 112013.9448 321527.6254 148635.1915 97402.27877 259546.3107 44131.10941 71682.36393 57557.99405 65692.66414 3-Methyl-2-oxovaleric acid 107403.6206 68807.32687 59959.14552 79412.25562 99095.50904 1737457.995 83711.81516 179474.0221 32870.52854 41626.62625 128200.6419 69517.48882 97945.8932 38989.43377 64095.22812 144887.0756 66280.77826 143326.7644 156610.2691 94366.99214 125038.2149 150948.3063 114876.659 159048.2453 162691.3383 5-Aminolevulinic acid 903513.7828 1012847.054 840562.6091 1214089.653 979614.1483 1258428.863 1173980.358 1033054.48 1214196.68 998160.6518 1214434.177 1285777.046 1123949.049 1130287.424 1146829.725 1294104.282 733306.4142 655449.2058 1126445.105 1299763.484 958992.4602 1221049.894 1075053.05 1182755.859 1131168.11 5-Hydroxyindoleacetic acid 47911.52035 46891.6775 21434.74639 30730.18005 23156.427 102703.9987 62287.10924 93689.15579 21428.11757 46110.318 35072.45118 30945.13499 19694.43826 19146.0245 65638.66605 85443.35032 23855.97485 38479.13271 55203.06839 90380.19045 63673.73288 38816.11002 44064.74842 26320.51997 53424.91779 Acetoacetic acid 432819.7041 376036.999 361934.8553 478953.4083 413205.8114 601686.7933 454601.2697 453406.8192 567456.9747 619994.573 508200.507 568950.8305 451763.5219 588916.4986 415429.5357 596363.6866 339302.9431 165373.0713 488958.4587 466146.0201 397804.1636 481248.6457 574227.0496 475252.6178 414772.4024 Acetylcarnitine 967767526.3 1070475884 911818644.3 1051441310 987174790.5 708506299.2 949749879.2 960221298.1 1021388587 996134982.8 992059393.4 996956381.6 950481776.1 900786986.5 983336561.9 964299352.3 917390560.9 758594249.3 964866460.1 968747589.4 947081033.5 918725042.4 921624686.3 934501751.6 959953209.6 Acetylcholine 8116769.296 10864691.23 8337692.524 15416844.76 9716295.885 11251665.44 9161899.41 11498108.06 14292215.91 9882250.853 11063841.62 15703880.77 7127263.771 11355565.72 8309090.739 13609401.88 3572606.18 2946315.135 16407176.71 9834769.97 6513750.432 16872335.75 7723055.406 9008648.626 8124303.452 Adenosine 1381797897 1260228049 330329899.2 1059767459 1636995759 29747776.87 959010102.9 717282944.7 1876868706 810977411 1307955865 1062195315 797245824.9 950705099.8 733980240.9 1102263345 947494861.3 1917064845 752671756.9 1030918692 469154158.6 1564540054 1356257912 1072173393 1016325112 Alanine 70093270.14 56482597.42 33753434.16 96822041.22 61776871.44 122137365.1 45987452.93 64456263.99 66186893.79 77743131.42 74302775.47 72675608.31 35301981.8 57501867.48 44665804.95 70777083.33 46033186.65 37762370.42 91526393.13 69901422.25 74326662.02 76855557.77 60199688.73 64026792.75 60982428.61 Aminoadipic acid 93021.70089 71260.49433 55245.41481 72569.63173 92784.8653 289448.9058 52409.84661 134303.1439 57897.1396 78395.40636 71425.76626 58448.75504 55171.63384 52165.64148 66521.02352 69907.24523 26067.41971 54642.40473 49131.24271 83875.03702 69641.54833 82605.44904 65231.71304 70475.41248 72794.83207 Anandamide 24790.66015 11133.13552 8282.599818 6455.928478 27293.48079 11674.21847 21869.09439 10723.90804 16623.91593 13915.19822 20444.42906 9230.905779 18778.26374 14645.81818 17885.80314 14832.84716 11175.75145 34654.60343 11733.57341 10997.78743 11892.25413 8270.636718 9431.090655 7885.358066 22160.35183 Anserine 255900.4814 1098559.596 294569.6126 2915738.263 419366.1335 1314964.203 79132.26291 248995.8841 839177.1291 290017.55 377672.9957 1303038.464 5023434.52 166450.5554 1360603.207 483832.0409 754081.0662 2233990.14 88775.01756 1018432.349 312193.402 642402.2482 1816916.02 700372.5887 705485.4769 Arginine 87560348.9 130981979.6 75995803.63 127959234.8 129780731 710373855.4 154769970.8 177144638.9 99052714.74 128367127.2 161764400 100666574.8 129514425.1 90617424.33 66506003.15 150173071.8 126696129.7 162935168.4 171253030.2 112819791.2 138807147.9 147918039.6 121866046.3 170422355.6 143948045 Asparagine 1229154.102 999651.2463 2366274.799 1252696.181 2070742.025 9571149.458 1049086.218 1859591.478 1265016.957 1693420.224 2310721.311 1362576.076 858982.4434 1197247.251 1145655.946 1633864.231 1116123.013 1072427.935 1936623.77 1502775.885 1358653.523 1724611.422 1843398.73 1779762.089 1345754.853 Aspartic acid 401104.0639 5565904.425 913978.9401 951163.9166 3793498.846 4990269.706 1785306.944 3175001.158 1218868.349 4333025.28 1379488.759 1478777.001 1744740.757 2029111.968 396509.0748 3088608.115 792135.2575 1656037.177 992041.2225 5001042.41 1436277.41 841618.9243 1591309.96 6094345.272 1121455.573 Asymmetric dimethylarginine 26007857.34 28497129.09 17035875.36 28512642.63 21295346.29 107947950.4 22971813.83 24343441.73 35180728.06 24823870 16802001.07 42097614.31 26605422.17 26506195.65 27031148.28 24717150.89 11261654.61 24872548.5 38426281.07 30017832.92 21110187.48 27626647.46 25560312.12 37957078.45 37752588.31 beta-Alanine 198064.9998 212490.462 201255.0765 107692.4377 188813.4061 144638.3975 134804.1542 152135.727 203984.067 180794.0307 523996.1647 356997.9449 148064.7342 186698.7991 155817.3184 154622.6366 227382.5313 185885.9576 105909.3081 120724.8319 139248.307 87336.26059 145840.3401 126340.5348 111226.6173 Betaine 617114192.1 478910179.6 305921468 515743346.2 435185335.7 401122304.5 410313705.9 399814100.3 544774289.7 496996128.5 219703296.4 568846578.9 433660278.2 592108465 485892640.7 544432132.2 214960628.2 329174895.2 644140716.1 314408520 281200915.9 478917092.8 400954487.7 350847710.5 246506209.7 Butyrylcarnitine 507464931.3 423180712 337765230.7 493261340.9 455912337.5 105770834.8 435009884 382036351.9 384754610.1 428009303.4 480161274.2 407072048.8 375224860.8 282946574.9 339188092.7 344816972.3 335467523.8 199027951.6 492187331.4 364604789.2 364573540.6 485211100.9 315851677.3 379617704.4 503473864.9 Carnitine 716835896.1 633915994.2 600785576.1 784530323.2 643910437.6 814097028.7 695397969.5 684823216.9 842597015.2 926524492.9 777558368 857793308.3 693765411.6 851862437.7 692059983.3 850052697.6 533962867.7 324692719.6 718258019.2 726276747.3 635876987.7 664215419.4 827676664.4 715755111.9 649568280.6 Carnosine 8569152.142 73129468.89 79971249.66 15170861.29 37404197.64 10546539.64 9672070.261 29823924.76 8608719.369 8753469.533 15611537.4 9981715.01 15728031.36 2150026.812 9652255.391 7409291.46 16402339.19 70954161.1 23057512.69 16616357.31 9879561.067 12908442.15 25469077.13 13080726.97 29839737.46 Choline 2555022.103 1508549.341 4406386.391 1026596.005 3240396.134 5657491.052 3575250.049 1605155.438 1321986.97 1751976.546 2062796.347 1600033.982 2133184.687 1344341.012 867854.3801 1402011.087 815480.5806 3129787.273 3535022.112 1141858.479 983933.5535 2569911.432 1089639.244 3105325.796 1993237.489 Citrulline 328677.6102 410408.0708 82369.32825 271862.5563 155233.4403 372140.3821 137183.1462 199592.2813 314974.7911 480346.7268 48303.38394 389198.8667 85798.22636 626584.2312 143748.3312 189335.2275 85299.94628 485238.3704 335797.5496 182390.041 502296.2079 374551.4102 209723.8627 222436.6931 251697.2654 Colchicine 45114.90307 60431.12316 60327.83261 57855.79476 51340.37622 40209.60994 51002.4895 41196.3324 79071.70447 61602.73102 46988.35564 51099.68198 31423.95518 31883.99872 30377.78465 33042.20131 20972.88158 33341.30271 36709.05424 34919.40933 13341.73775 31131.84724 23877.1632 30738.7739 24421.01405 Cotinine 237047.2919 292518.5688 294173.8273 327408.8921 322426.4674 331179.6507 309124.0655 351532.3453 302899.1855 298783.862 287305.2917 296909.8927 288426.1165 334676.1058 229378.0319 215583.6726 174282.2071 256026.9837 284896.4959 295636.2846 189779.0222 225275.0335 175327.6357 253873.8192 250867.9166 Creatine 20026676.67 23612024.11 23539704.58 22071257.95 23948804.59 19726366.14 20570033.29 20794581.22 24901744.75 23214665.43 19675417.11 23542813.83 18877355.27 20198153.41 16000717.71 16046122.54 14642800.36 16409367.91 16806958.49 15721105.42 10879950.11 14838111.41 13838280.86 16267234.88 14039869.88 Cyclic AMP 276722.3219 124776.9397 62617.24697 133447.0549 189459.9322 9943.858255 100851.6511 143143.2542 171567.4922 88969.24323 113726.6462 174105.7608 119554.9806 124658.1556 146442.402 112551.3921 50698.53069 83415.44673 136752.1097 134088.3596 202774.581 337491.6289 121528.7146 111288.8547 186077.3943 Cystamine 172212.2363 395534.0508 282566.9044 326539.5382 207521.1897 346411.2807 814718.1381 264478.6945 522551.3588 918257.0195 47207.28572 647433.8322 423457.277 179546.6288 628912.9914 476095.0331 90406.31829 676196.7721 1795722.367 1071159.818 691320.1371 104102.3577 376103.1765 198497.3346 292514.8664 Cysteamine 30093.62446 25942.36322 9207.974729 20334.79989 11419.84174 10141.18897 7388.990875 14610.43996 30854.06105 15788.8412 15127.55156 34313.24763 39332.15259 19415.91415 40434.52222 18732.15383 32688.10538 39560.17677 19065.14926 9434.78367 11107.21068 25952.40521 12099.25443 14298.8699 9031.26138 Cytidine 29548150.37 3682126.901 1478970.664 29619364.74 3838022.425 1680147.984 2184874.213 12167137.68 11413372.75 1628961.937 2955832.635 3406057.166 3944926.058 4241574.836 1589581.126 7133918.828 4873637.323 30674731.2 7776818.249 5505879.653 15030530.71 2309945.85 3539218.543 3550208.997 3736194.57 Cytosine 18162693.79 2324154.25 917634.1232 19337304.97 2432782.162 1897825.335 1348203.36 7809147.117 7316943.133 1071311.256 1865914.265 2265143.107 2699939.506 2635262.73 1016614.417 4305677.142 3078856.136 18685521.7 4893311.426 3447251.557 9890628.564 1414939.791 2108533.755 2344034.91 2481746.988 Dimethylguanidino valeric acid 45840.40235 31845.05736 30485.96764 63709.41471 28453.33213 28684.45238 39483.24767 74275.91585 57900.77852 28481.47751 60270.84788 25065.96931 37190.27688 48553.3934 35993.08257 19183.00663 43630.84272 57425.83839 38835.79979 76831.69966 42239.09201 41232.92951 25924.08917 Gamma-Aminobutyric acid 111830.8529 103405.9535 105612.9206 131802.97 109095.7463 140082.0438 107006.1195 110453.1777 150815.625 156310.5066 136684.6092 165042.2827 121419.6444 154007.1158 120504.454 163104.9516 92020.8295 49987.10511 112678.1942 132539.4782 112327.9282 109112.894 137234.1747 112036.7563 107420.4525 Glutamic acid 196781885.6 270115796 286850494.3 271152913 341129994.8 315748917.6 330713220.2 289656785.2 291349494.5 265601832.8 170944948.1 331099109.4 306542051.1 224708471.6 161512101.5 355730393.1 156344595 278114043.6 189131707.9 290129644.5 255270795.6 392531397.9 310008877.2 291916661.9 292799106.6 Glutamine 1134592.914 1361657.801 1201868.317 1792831.698 1580581.926 1465266.672 1658196.286 1453860.643 1146480.129 1050176.822 1279387.469 1274024.032 1388885.848 1260220.184 1214067.552 1832411.895 918172.9299 989485.4246 2014101.879 1513177.478 1612053.712 1932499.891 1660129.532 1978042.236 1580893.026 Glycine 52409.56662 47559.08473 61325.01891 113233.2035 35622.90827 405373.3925 22640.59961 61242.43807 97955.44451 61925.3271 51208.80792 94244.9692 40083.50566 67932.37315 153239.5157 37483.7413 37898.95604 62227.05546 34191.25681 38116.49238 34737.45586 26346.81181 35486.57964 32006.79148 56831.9231 Histamine 8348646.077 1096682.057 1184438.769 5056423.428 1520370.505 7741647.34 1024547.23 4675303.303 1976408.389 360635.8689 3137348.362 1043956.714 1214798.879 961817.405 409590.5193 1576670.035 3114913.878 7291452.225 3476512.19 1352997.761 3998714.058 520729.8577 1225878.482 1242515.742 722413.7082 Histidine 174604685 105432321.1 1421106767 173046260.9 762230421.2 731183394.8 70360523.09 85218374.96 139067637.2 102345445.3 108306961.2 218248442.6 99217669.43 104448434.8 128780423.3 111005076.8 688522362.6 166567457.7 619368912.8 211571659 195912220.2 201920379 146268295.3 131727951.7 144916356.2 Homocysteine 6993273.126 3809782.452 2638931.127 4603283.664 3434761.238 5501145.976 3219642.58 3069170.839 6204247.514 5057212.797 3949646.251 5249931.408 3339040.621 3448869.395 3828998.979 3377274.278 2025975.931 3133161.974 2799647.703 3003955.514 2734713.505 2558164.812 2214909.276 2477414.058 3533731.516 Homoserine 12714421.53 11957372.08 14150932.06 11566133.69 18067526.32 80387823.81 8722463.871 33267152.22 8813761.049 12668884.74 15249786.35 8294293.36 6439354.32 6553652.572 2147697.73 17527462.51 4712503.863 5798592.666 13044183.6 13623973.05 13478153.36 15057812.27 14395863.77 15243036.5 9923981.383 Indole-3-propionic acid 10964.84286 8519.168204 4932.772613 17252.56363 7730.309028 8937.324802 8552.487102 4277.591196 10492.96067 14002.91341 9232.029151 9517.212994 12985.59294 16936.27169 113641.1149 23173.91779 7891.378042 67004.81925 16985.92884 13924.20472 4887.363933 15993.71946 21014.89018 14044.50729 25756.64632 Isoleucine 3183624.716 452713.3957 660895.7847 591993.5633 815709.916 63380704.6 772801.2209 1280872.607 413434.8751 920353.5054 2546141.792 398625.8309 460198.2544 363328.376 175228.3423 1743861.722 794800.137 1722783.876 4019534.791 556672.4416 877893.8922 832925.4759 1169521.793 968244.81 547439.4838 Isoleucine_Leucine 60399146.58 12842353.82 14131468.93 16122559.15 19823309.63 770522932.7 17379660.43 27055535.69 14533971.67 18666043.44 45914595.13 15519569.32 11064242.05 9641546.472 8732921.471 39912014.28 16085935.09 28363591.84 68663879.98 16886121.53 18735588.11 23321482.97 20703842.25 18239947.31 18589609.15 Isovalerylcarnitine 69275064.88 40667812.14 69825671.64 57159912.26 59534155.19 72773019.44 87697997.08 39711558.9 31076068.44 110391093.8 99915106.26 37271405.86 35572995.14 185382173.3 19811296.27 88102776.86 33560390.43 9227700.169 56001790.04 41086652.23 165453155.6 27565034.1 93215852.14 46748779.61 43202142.78 Kynurenic acid 2676353.327 718628.9185 427736.6356 2307.73473 204719.8146 825382.994 466373.3534 776100.3717 442246.0556 1038750.575 572442.778 576731.6977 267273.2301 282623.7162 705632.5696 637498.0461 274810.666 694746.4889 539628.0532 956246.4424 635289.2348 139947.203 386752.195 130003.3845 641634.9793 Leucine 2160365.605 479193.8656 458759.7462 636068.3839 712758.549 28620371.7 626705.3706 957860.5933 523018.7397 643840.9475 1499319.77 601547.3813 407801.1677 355436.2081 372872.1112 1408803.827 534575.3827 956375.3799 2153708.155 623953.0706 606122.8016 863519.3481 688683.505 606126.7743 722917.0659 Lysine 89763783.63 111642291.6 97212648.97 140022384.8 127855834.5 121655253.7 137237116.2 113156661.7 94735155.61 88345553.36 107754793.5 103310892.3 109816944.9 101302036.1 95624202.85 147174339.5 75411929.04 82694086.37 162614036.3 123274760 127487778.8 149349737.5 132969000.7 157025674 122759342.7 Methionine 632255.6009 1596052.548 2841796.48 1217185.074 3394037.292 46312063.44 2086235.729 2098456.631 1612325.462 2128278.356 3372130.449 1918574.011 782891.7731 633423.9416 442341.2398 2044042.522 1369702.512 916708.0199 1817936.248 2366391.452 1682410.638 2678585.696 2201205.95 1817945.336 698694.4439 Methionine sulfone 3690198.394 2855228.11 2476473.903 2481440.818 2967924.046 94192211.97 3187500.702 4091394.127 5861491.114 4026514.218 4147401.626 5879028.376 1411400.252 1619670.205 3060571.565 4839248.387 2060722.838 2617581.008 4028449.537 3603001.889 2858744.144 4145199.531 3668010.248 2559092.85 3011597.828 N-Acetylglutamine 15186097.63 11329375.64 17068441.12 25502321.95 24205868.54 117691352 16270350.89 35732524.07 26461927.7 14034948.68 28818114.9 27816550.59 7053113.848 10920800.31 6024380.421 20897230.72 8206096.327 12390061.17 26097789.33 25361454.2 12111061.13 14912586.14 12597763.53 19246687.54 18908976.23 NG-monomethyl-L-arginine 280346.3773 422218.0804 395056.7373 302928.5617 378624.3244 8367529.204 296075.7222 601083.9809 393070.918 287141.4001 279834.6562 404008.6282 450742.5024 606789.1369 454069.0089 492281.7093 316788.7292 866115.8734 775354.1582 393177.5483 412123.4803 485183.4935 343982.9239 702738.8636 678010.8842 Norepinephrine 465960.6959 426627.9543 483755.2637 921991.1564 539476.6015 1279586.454 395570.5408 486141.7664 898901.2129 575716.9652 386325.3659 1109636.882 446545.3903 347218.3668 840689.3484 654351.159 309069.8279 580998.1516 495413.3804 788595.4352 256449.1536 611524.217 392852.5748 929195.7216 886192.8419 Ornithine 1560375.321 1552132.159 524785.7499 2047701.12 2296740.362 2281480.824 3648503.197 4063765.344 1173050.981 664221.2669 2863857.176 1972789.857 1552543.885 1270928.329 925992.4351 2373052.14 995944.2565 4195387.474 3743363.632 1565611.737 1810347.924 1393150.43 1716497.593 2984252.223 2583496.432 Phenylalanine 46933158.3 24186911.28 22633190.76 26499829.78 29644878.64 532506501.6 29923122.91 43845566.64 33619643.43 36814311.28 51538074.68 38621871.21 18665799.25 21805730.04 40893247.67 37549750.71 19734889.08 23269730.77 57464398.63 35949719.83 33426337.07 28868344.78 40238345.83 28558415.6 32633362.12 Phosphocholine 523238.122 539050.0603 529052.1533 422996.0005 412088.586 431864.3589 353815.0291 365821.2701 555102.4909 414464.2627 493355.055 515424.0408 412148.5284 354850.7771 410388.4603 290804.3677 375221.6895 336987.6066 361710.2004 366745.2491 356737.0149 261320.4265 289883.371 386240.233 286022.7456 Phosphoethanolamine 647024.2557 726003.1748 709645.4943 709267.9342 731866.9929 709467.5013 697057.9698 656659.3583 758715.7229 720971.055 741255.7802 727291.3894 665105.3389 701258.8888 738521.1452 605649.9959 679960.4018 635308.191 642786.0927 617337.262 656190.824 619429.3038 638000.9057 626567.6378 673456.6904 Proline 24306017.74 19206369.58 22333250.12 67912698.77 22460397.65 274204602.9 11154762.93 25492303.77 23193831.76 31769772.53 24835236.6 21277871.09 18862954.96 15740015.19 24465008.86 8547954.94 13103301.79 25818662.71 13076679.65 14360905.44 16400799.35 8490370.589 25820297.29 9864853.383 15790533.11 Purine 57654.64518 31165.22624 35308.86386 33323.19367 34440.53999 1472969.101 35702.23309 59478.94311 45364.94889 55372.5078 76064.96486 61275.49996 31193.27423 28279.22231 58782.09193 58614.61072 26818.80374 37821.57013 75825.74863 54126.52207 50693.11098 39222.27096 50888.38648 37981.68234 46822.58211 Pyridoxine 2999490.057 2337523.73 2033276.243 2736497.22 2060854.3 2946557.512 2656798.989 1768543.434 3249128.477 2991494.057 2208977.575 3540380.036 2472457.431 2074725.475 2550929.398 2495242.72 1252267.756 1688246.966 2013813.483 2830606.265 2152928.505 1796966.694 1757607.874 2538986.674 1656611.487 Riboflavin 12879832.46 6026603.267 3735173.042 3989542.571 1608389.553 93292135.23 3118845.703 3354657.298 6724174.91 8413201.787 3000968.509 5980359.6 3879358.989 4208583.063 3572179.785 3527713.004 2666394.705 2495317.146 13172248.97 6420845.357 5560144.828 4515712.478 2408990.761 1291299.858 2650501.276 Serine 1881857.021 1528346.285 1282245.957 2403512.392 1884072.406 14722484.18 1025365.609 1707443.294 2790325.827 2320054.389 1748803.442 3023725.091 1683153.275 1338610.626 1252142.165 1787955.241 1101060.861 1246079 1287077.345 1616214.728 1414474.333 2653254.909 2110538.355 1763265.582 1748563.787 Serotonin 60104.96119 40659.15529 109036.4182 59343.59056 48304.96719 183003.1817 39145.32409 86395.89466 73822.6231 59167.12541 138431.6621 79044.78638 30751.43663 67222.18367 62900.38875 62927.62881 53741.69431 61886.91319 111964.9171 36023.10449 72790.90105 19415.01801 109562.8411 41193.0281 47193.74252 Spermine 23086773.32 25059015.4 14556102.81 25592057.1 18911252.27 96484997.48 20894369.53 22106207.46 31030460.2 20873795.01 14989120.76 34100387.91 26826183.64 24887688.73 24331171.01 24521421.07 10287805.21 23629920.52 36914035.45 29072194.94 20659626.32 26309780.4 23472455.38 35554031.23 36465168.48 Taurine 93718177.21 65505180.72 43538286.25 56218417.68 54246140.96 61417220.57 37501013.42 63770237.41 53626060.23 62403926.29 57374518.32 59253669 51847163.15 37250990.38 41933301.13 77112505.77 32812857.25 74468053.4 50716188.73 79183054.13 68465473.97 48493934.32 54499181.25 61522582.38 74077577.71 Thiamine 71810.62458 23540.8219 12111.76924 50484.4477 25252.04091 7581148.223 38461.52401 29580.81884 24960.41891 26233.82794 254888.8661 23431.5754 32868.0084 18677.7979 23968.68495 35875.99433 36804.67826 115696.4263 171313.9098 20213.53525 68266.11556 35817.41041 42252.02849 14637.48447 28005.29354 Threonine 15797390.85 14730526.89 17562393.06 13852263.65 22082638 102992224.4 10905787.05 38793847.43 10804894.17 15431814.24 18753235.48 10258471.39 7415942.665 8261643.476 2664060.217 21285488.37 5890384.668 7558224.154 15993974.34 17150228.01 17046400.15 18027936.24 17543286.29 18811751.93 12267753.94 Thyroxine 33583.97755 27609.51088 6075.358758 17577.42943 12377.13096 18932.77634 13128.31237 17681.13218 16171.68693 25402.04479 17226.14292 22761.42181 13896.6417 23475.10943 36744.30305 36344.16918 31635.24718 31621.338 29114.49867 13969.81485 45801.67086 21255.10799 28024.77288 25515.49217 43090.84168 trans-hydroxyproline 8909013.217 10286402.83 10838959.63 9559385.547 10057491.31 9042729.552 9283813.108 9762589.087 10768471.15 10054770.41 8510184.234 9947297.276 8857919.927 9467539.101 7349601.924 7361826.734 6894139.795 7912647.885 7817975.579 7467499.885 5298658.563 7147837.508 6862404.185 7762555.079 6759025.49 Triiodothyronine 15985.25868 17360.13221 8766.970823 9777.011988 21546.2563 8333.601868 13679.12222 8369.673188 9817.696617 15894.00998 3910.570768 11024.19962 5734.173424 6794.521696 25155.57972 22884.26019 10439.68025 12452.432 13289.79779 9145.299793 25028.40165 14242.59281 13652.01901 8459.443574 18373.70654 Trimethylamine 40831316.19 36490175.45 36094015.28 50227561.6 40517929.14 52325148.45 40347145.63 40596387.94 52128547.84 52707768.99 47426227.57 52000141.93 40658695.79 49569792.32 40643045.81 52892597.49 29711704.61 17844056.76 47140189.09 41992060.19 36530526.14 46560209.92 46511633.02 43369607.72 39311762.16 Trimethylamine N-oxide 4653111.561 4230884.582 1979857.17 3220359.411 2142107.666 633416.4315 2310352.711 1400777.808 3041318.758 2889253.48 2702847.645 3620309.377 6657677.892 1956633.708 11352931.59 3821784.142 1807716.243 3349053.813 6503198.579 5871999.246 2981471.209 11445207.98 3280468.774 3283005.273 2117469.182 Tryptophan 10497506.59 4025346.616 5581949.913 1889208.601 8699580.98 288331083.1 12993529.99 11671398.89 4102991.636 11406505.86 13783094.38 3484199.926 1741706.256 2428442.326 5764815.949 16967026.93 9099934.607 16565304.12 22779401.03 7870995.28 9847535.227 8920535.055 14541354.32 4392238.372 8621400.914 Tyrosine 4279853.064 2973902.986 2815252.698 2516321.274 3324973.291 107732702.3 3521039.345 4801373.932 6571526.709 4391251.043 4918220.025 5907620.637 1594969.107 1787471.566 3407421.694 5471349.517 2354730.81 2981203.982 4290396.267 3926879.904 3190075.374 4755996.862 4180849.481 2699748.337 3354066.426 Uridine 106777606.9 11587782.09 14260474.77 61012325.43 14094917.35 95722155 10860718.54 57162495.4 22684460.14 3740174.781 34029960.9 11507792.29 11279076.61 10813451.14 3672583.821 15610663.2 33742790.95 58547808.29 33303317.74 13120177.26 37065222.23 4404400.982 8513863.392 9168481.522 7504245.974 Valine 24189035.39 5712037.985 7111377.704 8053661.386 8947272.896 196557842.2 8459044.677 10734322.37 7863056.642 9741125.612 14386085.12 8737308.767 4997378.883 5527063.973 4075063.566 15533451.07 5038733.114 12164607.57 18407579.03 7250104.146 7333931.11 16730329.25 6615276.681 6386950.537 8841511.258 metabolite_name KEGG ID HMDB ID 1-Methylhistamine C05127 HMDB0000898 2'-Deoxyadenosine C00559 HMDB0000101 2'-Deoxycytidine C00881 HMDB0000014 2-Methylbutyroylcarnitine - 3-Aminoisobutanoic acid C05145 HMDB0003911 3-Deazaadenosine - 3-Methyl-2-oxovaleric acid C00671 HMDB0000491 5-Aminolevulinic acid C00430 HMDB0001149 5-Hydroxyindoleacetic acid C05635 HMDB0000763 Acetoacetic acid C00164 HMDB0000060 Acetylcarnitine C02571 HMDB0000201 Acetylcholine C01996 HMDB0000895 Adenosine C00212 HMDB0000050 Alanine C00041 HMDB0000161 Aminoadipic acid C00956 HMDB0000510 Anandamide C11695 HMDB0004080 Anserine C01262 HMDB0000194 Arginine C00062 HMDB0000517 Asparagine C00152 HMDB0000168 Aspartic acid C00049 HMDB0000191 Asymmetric dimethylarginine C03626 HMDB0001539 beta-Alanine C00099 HMDB0000056 Betaine C00719 HMDB0000043 Butyrylcarnitine C02862 HMDB0002013 Carnitine C00318 HMDB0000062 Carnosine C00386 HMDB0000033 Choline C00114 HMDB0000097 Citrulline C00327 HMDB0000904 Colchicine C07592 HMDB0015466 Cotinine - HMDB0001046 Creatine C00300 HMDB0000064 Cyclic AMP C00575 HMDB0000058 Cystamine - Cysteamine C01678 HMDB0002991 Cytidine C00475 HMDB0000089 Cytosine C00380 HMDB0000630 Dimethylguanidino valeric acid - HMDB0240212 Gamma-Aminobutyric acid C00334 HMDB0000112 Glutamic acid C00025 HMDB0000148 Glutamine C00064 HMDB0000641 Glycine C00037 HMDB0000123 Histamine C00388 HMDB0000870 Histidine C00135 HMDB0000177 Homocysteine C00155 HMDB0000742 Homoserine C00263 HMDB0000719 Indole-3-propionic acid - HMDB0002302 Isoleucine C00407 HMDB0000172 Isoleucine_Leucine - Isovalerylcarnitine - HMDB0000688 Kynurenic acid C01717 HMDB0000715 Leucine C00123 HMDB0000687 Lysine C00047 HMDB0000182 Methionine C00073 HMDB0000696 Methionine sulfone - HMDB0062174 N-Acetylglutamine - HMDB0006029 NG-monomethyl-L-arginine C03884 HMDB0029416 Norepinephrine C00547 HMDB0000216 Ornithine C00077 HMDB0000214 Phenylalanine C00079 HMDB0000159 Phosphocholine C00588 HMDB0001565 Phosphoethanolamine C00346 HMDB0000224 Proline C00148 HMDB0000162 Purine C15587 HMDB0001366 Pyridoxine C00314 HMDB0000239 Riboflavin C00255 HMDB0000244 Serine C00065 HMDB0000187 Serotonin C00780 HMDB0000259 Spermine C00750 HMDB0001256 Taurine C00245 HMDB0000251 Thiamine C00378 HMDB0000235 Threonine C00188 HMDB0000167 Thyroxine C01829 HMDB0000248 trans-hydroxyproline C01157 HMDB0000725 Triiodothyronine C02465 HMDB0000265 Trimethylamine C00565 HMDB0000906 Trimethylamine N-oxide C01104 HMDB0000925 Tryptophan C00078 HMDB0000929 Tyrosine C00082 HMDB0000158 Uridine C00299 HMDB0000296 Valine C00183 HMDB0000883 MS_ALL_DATA_END