#METABOLOMICS WORKBENCH renpingl_20240322_235012 DATATRACK_ID:4735 STUDY_ID:ST003252 ANALYSIS_ID:AN005327 PROJECT_ID:PR002019 VERSION 1 CREATED_ON June 11, 2024, 12:37 pm #PROJECT PR:PROJECT_TITLE 4-diet multi-organ and multi-omic crosstalk PR:PROJECT_TYPE Targeted MS quantitative analysis PR:PROJECT_SUMMARY Presently, dietary patterns have undergone significant shifts, and understanding PR:PROJECT_SUMMARY the intricate interplay between diet, particularly high fat and high sucrose PR:PROJECT_SUMMARY diets, the gut microbiome, and cardiometabolic health has become paramount. PR:PROJECT_SUMMARY These dietary patterns have been consistently associated with heightened PR:PROJECT_SUMMARY cardiometabolic risk factors including obesity, insulin resistance, PR:PROJECT_SUMMARY dyslipidemia, and hypertension. High-fat diets, in particular, contribute to PR:PROJECT_SUMMARY increased adiposity and ectopic fat deposition, exacerbating systemic PR:PROJECT_SUMMARY inflammation and oxidative stress, thereby promoting the development of PR:PROJECT_SUMMARY metabolic dysfunction. Similarly, high sucrose diets have been implicated in the PR:PROJECT_SUMMARY dysregulation of glucose homeostasis, leading to insulin resistance and PR:PROJECT_SUMMARY hyperglycemia, key hallmarks of cardiometabolic diseases such as type 2 diabetes PR:PROJECT_SUMMARY mellitus. Amidst this, the exploration of multi-omic profiles alongside the gut PR:PROJECT_SUMMARY microbial landscape has emerged as a pivotal avenue for unraveling the PR:PROJECT_SUMMARY complexities of cardiometabolic health dynamics affected by the effects of PR:PROJECT_SUMMARY high-fat and high-sucrose diets. The approach of using a multi-omic comparison PR:PROJECT_SUMMARY between organs offers a comprehensive lens through which the intricate molecular PR:PROJECT_SUMMARY signatures underlying the impact of dietary compositions, particularly high fat PR:PROJECT_SUMMARY and high sucrose, on metabolic health, can be examined. PR:INSTITUTE University of Sydney PR:DEPARTMENT School of Medical Sciences PR:LABORATORY Cardiometabolic Disease PR:LAST_NAME Liu PR:FIRST_NAME Renping PR:ADDRESS The Hub, Charles Perkins Centre, D17, The University of Sydney, NSW, 2006 PR:EMAIL renping.liu@sydney.edu.au PR:PHONE +61432953638 #STUDY ST:STUDY_TITLE Metabolomics studies on mouse cardiac samples on a Western diet ST:STUDY_SUMMARY Targeted metabolomics was performed using liquid chromatography-tandem mass ST:STUDY_SUMMARY spectrometry (LC-MS/MS) to measure polar metabolites in both positive and ST:STUDY_SUMMARY negative ionization mode on cardiac mice tissue acquired after a 30 week dietary ST:STUDY_SUMMARY intervention. ST:INSTITUTE University of Sydney ST:DEPARTMENT School of Medical Sciences ST:LABORATORY Cardiometabolic Disease ST:LAST_NAME Liu ST:FIRST_NAME Renping ST:ADDRESS Charles Perkins Centre ST:EMAIL renping.liu@sydney.edu.au ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 35 ST:NUM_MALES 35 ST:PHONE +61432953638 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6J SU:AGE_OR_AGE_RANGE 6 weeks old SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Australian Resource Centre SU:ANIMAL_HOUSING 3 per cage SU:ANIMAL_LIGHT_CYCLE 12-hour light-dark cycle #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 - C59.1 Sample source:heart tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C59.1_heart.mzML SUBJECT_SAMPLE_FACTORS - C59.2 Sample source:heart tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C59.2_heart.mzML SUBJECT_SAMPLE_FACTORS - C59.3 Sample source:heart tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C59.3_heart.mzML SUBJECT_SAMPLE_FACTORS - C61.1 Sample source:heart tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.1_heart.mzML SUBJECT_SAMPLE_FACTORS - C61.2 Sample source:heart tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.2_heart.mzML SUBJECT_SAMPLE_FACTORS - C61.3 Sample source:heart tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.3_heart.mzML SUBJECT_SAMPLE_FACTORS - C62.1 Sample source:heart tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.1_heart.mzML SUBJECT_SAMPLE_FACTORS - C62.2 Sample source:heart tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.2_heart.mzML SUBJECT_SAMPLE_FACTORS - C62.3 Sample source:heart tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.3_heart.mzML SUBJECT_SAMPLE_FACTORS - HF58.1 Sample source:heart tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF58.1_heart.mzML SUBJECT_SAMPLE_FACTORS - HF58.2 Sample source:heart tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF58.2_heart.mzML SUBJECT_SAMPLE_FACTORS - HF58.3 Sample source:heart tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF58.3_heart.mzML SUBJECT_SAMPLE_FACTORS - HF65.1 Sample source:heart tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.1_heart.mzML SUBJECT_SAMPLE_FACTORS - HF65.2 Sample source:heart tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.2_heart.mzML SUBJECT_SAMPLE_FACTORS - HF65.3 Sample source:heart tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.3_heart.mzML SUBJECT_SAMPLE_FACTORS - HF67.1 Sample source:heart tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.1_heart.mzML SUBJECT_SAMPLE_FACTORS - HF67.2 Sample source:heart tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.2_heart.mzML SUBJECT_SAMPLE_FACTORS - HF67.3 Sample source:heart tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.3_heart.mzML SUBJECT_SAMPLE_FACTORS - HFHS56.1 Sample source:heart tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS56.1_heart.mzML SUBJECT_SAMPLE_FACTORS - HFHS56.2 Sample source:heart tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS56.2_heart.mzML SUBJECT_SAMPLE_FACTORS - HFHS56.3 Sample source:heart tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS56.3_heart.mzML SUBJECT_SAMPLE_FACTORS - HFHS57.1 Sample source:heart tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS57.1_heart.mzML SUBJECT_SAMPLE_FACTORS - HFHS57.3 Sample source:heart tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS57.3_heart.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.1 Sample source:heart tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.1_heart.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.2 Sample source:heart tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.2_heart.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.3 Sample source:heart tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.3_heart.mzML SUBJECT_SAMPLE_FACTORS - HS60.1 Sample source:heart tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS60.1_heart.mzML SUBJECT_SAMPLE_FACTORS - HS60.2 Sample source:heart tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS60.2_heart.mzML SUBJECT_SAMPLE_FACTORS - HS60.3 Sample source:heart tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS60.3_heart.mzML SUBJECT_SAMPLE_FACTORS - HS63.1 Sample source:heart tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.1_heart.mzML SUBJECT_SAMPLE_FACTORS - HS63.2 Sample source:heart tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.2_heart.mzML SUBJECT_SAMPLE_FACTORS - HS63.3 Sample source:heart tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.3_heart.mzML SUBJECT_SAMPLE_FACTORS - HS64.1 Sample source:heart tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.1_heart.mzML SUBJECT_SAMPLE_FACTORS - HS64.2 Sample source:heart tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.2_heart.mzML SUBJECT_SAMPLE_FACTORS - HS64.3 Sample source:heart tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.3_heart.mzML #COLLECTION CO:COLLECTION_SUMMARY Mouse cardiac samples were collected at the end of the experimental design CO:COLLECTION_SUMMARY (after 30-weeks on the diet) during the cull. These hearts were immediately CO:COLLECTION_SUMMARY clamped with metal clamps and snap-frozen in liquid nitrogen and stored in CO:COLLECTION_SUMMARY -80C until further analysis. This process was approved by the University of CO:COLLECTION_SUMMARY Sydney’s Ethics Committee (USYD # 2017/1294). CO:SAMPLE_TYPE Heart CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY 36 male C57BL/6J mice were allocated to four different diets (n = 9) consisting TR:TREATMENT_SUMMARY of a control diet (Chow), a high-sucrose diet (HSD), a high-fat diet (HFD), and TR:TREATMENT_SUMMARY a high-fat high-sucrose (western) diet (HFHSD) at 8 weeks of age. Mice had ad TR:TREATMENT_SUMMARY libitum access to their food and autoclaved water. One mouse was euthanised TR:TREATMENT_SUMMARY prior to the expected experimental endpoint due to the loss of body condition TR:TREATMENT_SUMMARY and was excluded from this study. TR:TREATMENT Chow, HFD, HSD, HFHSD #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Approximately 50 mg of ground heart tissue was weighed into 2 mL Eppendorf tube SP:SAMPLEPREP_SUMMARY and subjected to a two-phase extraction protocol involving tissue, ice-cold SP:SAMPLEPREP_SUMMARY extraction medium (methanol:water, and chloroform). Samples were then SP:SAMPLEPREP_SUMMARY centrifuged at 14 000 x g at 4 °C for 25 min. The aqueous layer was transferred SP:SAMPLEPREP_SUMMARY into a new microfuge tube and reconstituted in the acetonitrile/methanol/formic SP:SAMPLEPREP_SUMMARY acid (75:25:0.2; v/v/v, HPLC grade; Thermo Fisher Scientific) for the HILIC SP:SAMPLEPREP_SUMMARY analysis, and acetonitrile/methanol (25:25; v/v/v, HPLC grade) for the AMIDE SP:SAMPLEPREP_SUMMARY 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:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Waters Atlantis T3 (150 x 4.6mm,5um) 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: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:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE API MS:ION_MODE POSITIVE 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_METABOLITE_DATA MS_METABOLITE_DATA:UNITS abundance MS_METABOLITE_DATA_START Samples C59.1 C59.2 C59.3 C61.1 C61.2 C61.3 C62.1 C62.2 C62.3 HF58.1 HF58.2 HF58.3 HF65.1 HF65.2 HF65.3 HF67.1 HF67.2 HF67.3 HFHS56.1 HFHS56.2 HFHS56.3 HFHS57.1 HFHS57.3 HFHS66.1 HFHS66.2 HFHS66.3 HS60.1 HS60.2 HS60.3 HS63.1 HS63.2 HS63.3 HS64.1 HS64.2 HS64.3 Factors Sample source:heart tissue | Diet:chow Sample source:heart tissue | Diet:chow Sample source:heart tissue | Diet:chow Sample source:heart tissue | Diet:chow Sample source:heart tissue | Diet:chow Sample source:heart tissue | Diet:chow Sample source:heart tissue | Diet:chow Sample source:heart tissue | Diet:chow Sample source:heart tissue | Diet:chow Sample source:heart tissue | Diet:hfd Sample source:heart tissue | Diet:hfd Sample source:heart tissue | Diet:hfd Sample source:heart tissue | Diet:hfd Sample source:heart tissue | Diet:hfd Sample source:heart tissue | Diet:hfd Sample source:heart tissue | Diet:hfd Sample source:heart tissue | Diet:hfd Sample source:heart tissue | Diet:hfd Sample source:heart tissue | Diet:hfhsd Sample source:heart tissue | Diet:hfhsd Sample source:heart tissue | Diet:hfhsd Sample source:heart tissue | Diet:hfhsd Sample source:heart tissue | Diet:hfhsd Sample source:heart tissue | Diet:hfhsd Sample source:heart tissue | Diet:hfhsd Sample source:heart tissue | Diet:hfhsd Sample source:heart tissue | Diet:hsd Sample source:heart tissue | Diet:hsd Sample source:heart tissue | Diet:hsd Sample source:heart tissue | Diet:hsd Sample source:heart tissue | Diet:hsd Sample source:heart tissue | Diet:hsd Sample source:heart tissue | Diet:hsd Sample source:heart tissue | Diet:hsd Sample source:heart tissue | Diet:hsd 1-methylhistamine 34523391.66 34391727.38 30718898.14 33675665.6 33967807.9 32409075.32 33409722.57 34275139.68 29064641.23 30456155.65 31117230.37 30839617.44 31998795.14 34049344.21 33957162.42 30016503.34 33242390.53 32806637.3 34161101.96 30521903.4 34196403.91 34736843.06 34776070.57 33015208.27 33813642.59 31218362.55 33914329.2 32722359.2 30575927.72 31069671.44 34226309.35 33497553.26 33042975.02 29830120.12 30651670.78 2-Arachidonyl glycerol 52020.9902 59160.04637 55807.15835 56074.66251 58725.58646 56270.88335 51313.64543 56909.85396 51668.40359 57623.2197 51648.13877 47533.65196 72424.88778 48006.35797 56961.96611 55709.24287 49334.77948 54578.39013 54776.86325 63266.39628 71698.51716 53947.93135 56289.08765 100532.7823 54515.66211 51231.1106 55237.00967 62201.68688 55576.24591 51713.76723 60472.47217 62798.54339 49718.29037 67275.82029 61606.17936 2-Methylbutyrylcarnitine.1 579745.614 652995.476 767314.4743 757187.9658 739692.4283 692777.5595 702334.0145 654283.1783 818091.9479 561930.4004 745719.2455 931472.8995 831410.609 511471.6906 846556.2273 714727.5283 900555.4393 805439.4627 707018.4095 866028.025 679946.065 812230.6568 761439.3122 871559.8483 788863.0663 879861.4828 533393.6794 655174.1209 551891.7185 582175.0948 550386.458 789829.9663 735424.7795 663638.9645 483995.6477 2-Methylbutyrylcarnitine.2 147361.3118 161622.3727 183272.2905 185788.1578 175363.6471 182049.4099 174041.3562 159528.6 203708.5819 142329.9306 188320.597 223456.356 204541.384 126242.2493 202162.1284 175518.96 218152.0578 197879.0659 174234.8803 216831.771 168627.4995 200224.2268 184992.88 212936.244 197065.3113 219443.0663 129886.972 159965.805 133540.5681 143587.6331 137645.1976 194943.624 177916.0413 164016.7387 115159.1699 2-Methylbutyrylcarnitine.3 100769.3353 116721.9523 139159.9998 137222.9243 126750.9505 121843.7275 123941.0337 115013.1083 144607.696 102251.3798 132879.1655 165396.277 154741.4345 92461.0705 145215.7235 124950.6963 156403.8733 139723.7163 129532.2348 158251.751 123251.1988 141327.2898 134572.7068 164712.3758 143670.7153 167969.1463 96622.99975 116384.8505 99495.2595 104714.7118 98215.4355 142538.2445 128161.7713 118999.4375 87101.25675 2'-deoxyadenosine 34424.72234 34431.82972 36486.76236 31239.07539 32967.40225 29280.49097 32152.01264 35902.87805 32073.97681 29517.85044 32364.79446 34884.71065 28298.09265 34199.92505 37713.12605 32136.40559 32026.70158 31484.99787 34832.63931 40849.22121 35506.33272 32035.45665 32057.541 34753.94626 31562.68957 27914.53957 32057.13652 36031.06041 35600.68989 32786.12976 33876.67027 41912.56449 30476.67494 35835.15972 32387.33773 2'-deoxycytidine 328201.1942 275770.6179 413619.1397 344113.937 268972.7034 334459.684 261372.6153 283075.5972 437584.4868 392438.1765 377806.2997 334606.5671 371097.6309 172309.0525 316358.03 386451.6475 309883.8694 255466.7958 194754.6989 333797.4554 224197.854 276494.9564 231891.753 338926.5414 308859.5134 362504.314 276342.0071 326005.1312 295264.2633 397969.2095 235613.4124 239388.7295 341353.0765 334677.5908 361059.7314 3-deaazadenosine 55055.56625 53233.4335 35967.30475 61152.82525 82429.775 37872.916 63614.152 53451.7065 57628.5815 51248.9795 52056.91 40769.593 43624.99475 52481.88475 56543.20575 54867.525 75737.66425 74705.16025 47130.12325 43659.95025 64247.585 51195.01 43979.48675 50458.48275 76148.717 59897.9865 72429.256 89835.247 27741.72225 57219.133 48921.34675 66242.24125 72129.32425 58760.26675 52082.77925 3-IPA 179351.6932 117215.2795 103167.9683 306107.4776 89455.77084 423634.7319 126799.0135 180157.1135 163431.2632 209324.1717 150307.0059 360262.6791 555340.6509 266376.3247 313514.4262 174209.078 191475.2773 202254.3108 115185.3454 75500.17744 55367.15663 153410.3836 121386.2392 88553.29051 99791.30747 156393.2577 113227.8991 95074.20033 97147.3408 112017.8096 129859.4748 107970.9298 141206.4913 125724.6051 113976.1275 3HK 122155.9936 156762.5336 243324.5205 122590.875 87244.6665 315216.8115 103523.1875 105630.96 173980.5692 233500.8015 290502.7868 348578.6357 330537.8295 102884.9217 179504.2618 198400.3928 126145.4258 116810.7865 89039.5575 226555.6602 93699.0955 172462.7463 170531.265 184060.831 140476.9245 307666.9382 87055.36345 94532.10262 206430.1835 252607.894 141222.0835 202418.0645 100626.0075 181356.0748 163168.786 5-Aminolevulinic Acid 953602.4518 1232487.108 1194596.034 1121930.013 1077555.513 1341112.339 1080722.178 1026573.243 1148847.22 949020.8593 1248141.627 1350269.166 1372392.25 946815.5499 1197506.56 982098.7582 1046142.209 1018568.125 915144.737 1181773.671 1067759.717 1220598.99 1260864.058 1173712.977 1041313.379 1249119.468 937490.0021 947291.3723 1094478.522 1066924.608 971213.3975 1132100.282 1061241.367 1113788.78 963886.6462 5-HIAA 124220.4352 57024.77922 63233.353 86646.7995 174777.626 125149.736 221048.0087 149371.8187 222413.3225 150356.7558 110118.0788 68207.8115 99524.76275 92929.881 96379.036 181916.371 131276.242 342852.7482 81565.0895 135947.885 75309.1195 229213.7835 73840.12878 274359.3625 224619.9264 159451.8925 128936.1368 291833.0092 77460.7965 238341.1865 121080.852 113447.0208 220609.095 127623.3288 175935.4705 AAD 85984.85692 96463.72354 130550.7442 108780.5652 92407.71038 132275.3192 96989.61111 89967.57657 110546.9527 104935.618 114104.5629 134790.8261 125622.7094 72449.22895 114461.5716 106456.523 111962.9231 103035.1901 99328.78043 123501.0676 104503.8753 110046.4885 111162.2956 109991.3828 98383.3583 108441.8183 87967.49011 82920.59104 115810.7113 106003.4996 104118.1243 123142.5189 96260.72583 109565.8417 89089.97656 Acetoacetic Acid 497486.1906 463122.1036 565493.0693 473907.05 531296.8231 592808.831 500458.4673 460452.4183 514132.5235 441277.4245 505019.5019 534529.8063 595453.5625 487805.5713 379660.1805 463476.3624 471796.093 495218.1153 449521.3523 557941.5572 461733.9945 557305.6468 592145.7758 512509.0727 530951.043 573541.2645 392156.5138 481156.0213 526070.3525 452152.4463 391099.274 509108.6095 490139.267 498572.1232 452317.6738 Acetylcarnitine 890442336.1 948451337.6 978391589.9 1057205256 989329478 1121880931 898384813.3 1014529819 1012035036 1056292788 1148330947 1229828957 1102175356 823179552.5 1155223708 1088151745 996014959 994756437.6 867791278.5 992542544.5 1024240208 976655956.2 908209011.6 1083120404 981835020.5 1163556198 1038578331 920509031 817826815.9 1183645107 1043577130 1001317075 1008339656 1100745091 1019343949 Acetylcholine 5030773.949 6899029.331 6937731.47 6956361.382 7320744.098 7387218.477 7245082.589 7103946.069 7917839.448 4733341.606 9062590.822 5954297.742 6354702.417 3874985.915 6109556.191 4444813.793 5163104.23 5384517.392 4798679.36 6055851.965 4751147.123 4976145.043 5243898.89 5919070.577 5079105.822 6110928.403 5632794.025 5017556.429 6023512.574 6184308.545 8458073.042 9836035.484 7430634.933 8562965.496 6543231.705 Adenosine 1935232073 1633911173 1896222632 2163728192 2089840999 1684015007 1911079431 1774510947 2758080446 2250788628 2002491462 1825878297 2104496232 1345779955 2207837154 2234218876 2588991025 2504864405 1394378659 1969426888 1876864285 1761201024 1521440565 2109615257 2497550163 2656855507 2106312254 3222625260 1296688137 2332423673 1552156286 2240983142 2743479991 2456516650 2034336284 ADMA 12008120.83 14632154.8 16645965.42 14468025.74 14056631.62 13851904.01 14555999.47 15296690.79 17897289.04 11410176.95 22761116.62 15484951.99 18034435.29 11521368.5 15272827.74 14975747.8 16008170.55 14101066.78 13187089.78 17912702.03 12106820.21 12843223.21 12454058.99 14991343.44 16735415.95 14866846.52 12853597.54 11983029.9 13276221.03 15643862.64 13196483.66 16348364.6 14209558.79 15829124.39 10600204.54 Alanine 23866314.17 28083813.62 33462752.14 26099050.38 25613731.54 30263119.99 25167569.05 23847725.07 40475328.79 27264851.71 19969994 38240655.1 32894667.53 16082084.16 29609769.04 29883656.03 40255369.81 33051625.9 30115872.44 32254637.91 27367649.44 28932893.42 23462251.18 33358813.93 35084262.24 40035146.04 18667760.06 23961386.27 22169550.52 25002946.38 17274699.06 24455381.28 28216943.52 33634870.54 22917067.51 Anandamide 148715.464 37149.022 61184.7987 33485.18995 42701.37899 44952.38314 90394.45133 48374.29239 76085.06085 60155.40775 98416.87636 218461.4838 43515.37138 48497.59696 60201.33651 64649.70818 85116.05462 75941.72686 47214.34193 206537.5226 51731.91413 36912.82619 33617.77642 74999.88415 34967.19127 37360.62177 117427.4647 36507.74476 38712.41079 83641.3334 91239.52048 89957.94278 54915.72564 57691.53543 44653.55243 Anserine 3439156.876 4113827.13 5844467.402 4828457.378 5542717.593 4348073.906 5021550.503 4448978.079 7417842.046 15215052.8 1982233.917 3486944.677 2373873.161 1879937.146 3990873.672 2584003.599 3630924.497 3031450.439 1896544.707 1787391.622 1926176.304 2184480.465 1625151.332 3064719.431 2993203.755 3619464.471 3742718.338 5590081.193 3881459.811 7078082.318 4572413.413 6297589.747 5885907.624 5731292.312 4644302.335 Arachidonic acid 127868.6633 117456.8079 122155.1714 110094.6475 119915.7814 119519.8252 108210.8253 135525.1376 152057.5469 115164.2933 126949.8607 142880.1665 121528.2974 103680.2353 119188.8529 119646.7792 109602.3283 135483.3264 83652.29018 134909.2891 124333.1171 107115.3857 108452.1343 1039425.047 115410.1454 133599.2151 116544.4663 120078.7899 111456.7338 117608.1984 125711.7078 132205.428 106554.5565 209499.088 173536.7073 Arginine 121638187.1 119517066.5 140085775.7 152539735.2 157318931 73914161.45 131146314.6 136982771.8 165487854.4 118940410.5 169020599.6 136063447.4 139212610.9 129746984.8 179767946.8 158504982.7 187832008.1 140988810.4 139187794.3 144952164.2 130005014.7 144518536.7 125521835.8 164313155 172518016.5 170352000.4 144912140.1 170211779.5 110211376.4 179199847.3 157276861.6 191938220.9 170551908.3 159767968.4 137586604.9 Asparagine 2953137.828 3058236.937 4051040.629 3182234.08 2615761.749 3759179.038 2970023.544 2403713.946 3599288.563 3939876.353 4910098.143 5293697.612 3838988.084 1564635.548 3463595.282 2987436.394 3258707.571 2833689.427 3023994.75 4077351.745 2694824.335 3167734.483 3007144.107 3108888.372 3292704.634 4043502.106 2204335.646 2610074.011 3002512.357 2933359.819 3800161.485 5446680.086 2959151.33 3607402.78 2776182.727 Aspartate 9778238.817 7822102.715 9207302.947 5221203.034 3661542.442 5215493.661 4041737.651 5821127.979 5032224.501 18279649.99 3887813.52 5771944.844 6798898.265 1756443.974 8099048.434 6816824.577 8442573.009 9067646.508 5764474.845 8428715.695 3271246.38 7086858.208 7947045.477 6560714.899 6616023.1 8755416.404 6405500.255 5455898.038 4780103.382 7150852.684 5267154.27 6205040.774 5570604.606 7911663.218 8019899.075 BAIBA 215142.8972 212962.2658 253564.4351 214860.2808 226852.8215 273835.3722 229493.1714 222016.8899 244283.4238 212984.5051 259124.3943 248130.2842 256109.9365 208683.3314 196411.7241 214149.3488 217413.5019 226081.4518 204936.6163 255732.7166 201213.2988 255171.0192 266118.259 244933.5343 242215.2747 260170.3211 188821.3829 237491.9774 245752.0314 223795.5346 189362.4383 240239.1152 233136.2235 240131.1529 214418.9072 beta-Alanine 1086876.711 454229.2775 664217.97 801031.9939 478847.7979 740426.498 680312.5648 1073326.062 732605.9874 1909061.899 1596075.079 875692.6662 1007081.791 958951.9897 610054.1616 1324103.763 1254436.963 1214000.451 1138957.883 1886063.12 932252.604 1507355.774 1432616.892 1293531.513 1409512.109 1040482.548 888675.8233 919644.642 509538.9905 684291.0514 964382.95 764645.3507 775823.4095 536424.5022 521175.2378 Betaine 458645742.8 425326565.8 464103914.9 522061861.9 516377298.6 597615009 480180445.2 511534462.6 507118944.1 453711816.8 603890861.1 486195192.6 532923844.1 439447684.7 528852784 470499094.1 485439762.2 497880789.8 416818728.5 472667774.4 491210337.9 516372026.2 516535150.9 506621691.4 481517586.2 517590554.6 432246654.6 419105695.9 421942835.4 433082798.7 529266219.5 531858821.7 444274554.4 544879526.1 451243657 C4-butyrl-carnitine 49026843.94 75001288.13 76142112.34 103589201.4 109358073.1 86658767.45 110295910.3 106932541.4 243994076.7 99577018.77 130251468.8 156173811.7 100133916.3 26968227.73 175636361.4 109120243.9 132900393.3 126443397 54753147.82 69679429.46 137353846.8 80002500.12 66861475.72 137813870.7 130149970.9 189644914.2 131171784.3 184063265.2 39176511.44 126738390.8 127263085.3 82963323.82 164263748.2 136534087.1 68747000 cAMP 103803.2331 96958.00818 107009.5088 134250.4553 101842.7415 111164.1055 120361.3945 130828.1783 110364.9548 120635.186 122556.2294 117593.9707 121591.3165 50009.10425 139005.0378 106611.119 94632.24908 118169.1787 80276.768 141650.077 89807.83387 113859.2965 119402.5465 116650.0273 97917.09575 112328.8328 97533.84888 87757.33398 81616.43515 105944.4305 93640.93238 113840.3932 106017.5655 113380.9015 108463.1938 Carnitine 631728047.8 596020623.7 693548665.5 598438264.2 652695767.3 718106180.1 615102395.4 580726639 647922791.4 554397443.1 628778599.4 656459184.3 712511146.4 603864402.1 486415394.6 590134006.3 577494217.9 619039942.2 564931480.7 688106025.1 579532907.8 689515090.4 723666877.8 624487494.5 657925603 694446750.8 506661719.8 599970014 658314576.7 553159561 507091517.8 623912432.9 608422972.5 616178267.7 579873669.5 Carnosine 3191435.938 2995489.115 4768022.528 4359118.182 6697755.383 2949141.748 5553913.636 4553856.792 7720043.491 3526166.117 1672827.315 3134881.63 2050285 2363347.769 2556945.126 2900269.687 3972160.569 3788388.737 2144117.143 1571897.415 1711211.889 1603377.421 1140570.828 2251321.339 2715587.269 3832786.245 3627385.62 5798004.198 2548061.598 8133560.998 4438780.902 6308898.069 7227016.132 5794957.08 4599684.563 Choline 3495954.1 3535450.428 4022697.11 3485580.527 3654431.049 4474915.77 4148399.302 4248525.645 4190405.077 3577170.447 4896652.066 3769984.663 4016954.345 2982293.372 3730142.196 3675429.419 4075463.797 3681780.448 3607231.554 4695245.022 3240362.103 4164741.527 4392199.366 4196528.08 4064741.645 4080341.286 3495462.571 4974883.721 3823165.217 3946704.766 3692314.796 4110193.615 4638479.427 4770499.273 3863992.034 Citrulline 2465329.67 2832727.153 3143669.688 2811354.946 2810046.811 2711380.329 3168911.898 2760161.903 2724887.586 2099978.001 3001340.505 2798639.505 3293505.629 2512531.697 2630076.686 2456090.639 2981529.283 3104142.203 3233977.074 2823352.282 2825506.677 2943588.369 2856979.659 3144195.412 2880702.866 2929404.008 2553203.317 2624952.708 2640639.486 2653209.233 3123125.573 3956846.901 3140239.713 2772268.882 2415081.46 Colchicine 5286.70875 3876.3895 4886.05225 3557.321 4460.997 8037.2775 2056.253 5389.123 4525.25875 5090.128 5124.84025 7022.297 5683.657 5763.737 3902.47775 5255.0785 2224.9845 4352.41175 4554.8375 5682.1995 3069.08875 4191.81075 4986.8935 4183.7705 3755.0705 8789.47425 5549.36125 5417.096 5006.14775 7193.9135 3527.24075 4946.6825 5092.5055 5435.235 6330.56225 Cotinine 265131.0828 254214.4618 283572.2929 265316.0249 241350.5692 262821.5665 264222.1043 241927.3428 255773.238 277150.498 275893.0263 294929.0723 265817.6765 256008.3944 268556.8295 253081.0915 261552.8893 243664.0644 239070.913 252009.6665 240398.7428 270271.8588 285048.9905 255571.3478 266431.4365 278883.7203 255600.7362 231555.9071 263263.5564 271118.9595 249920.89 236480.5516 283115.9855 249585.0737 285821.0243 Creatine 11749737.82 11345806.6 10515146.05 11093898.23 12760039.64 10295405.32 11606847.66 11633575.38 11583116.19 11040775.24 10717621.11 10333348.1 10404481.56 13182155.53 12200851.62 10292490.14 11444421.98 11715573.16 11089569.29 11318454.1 10868193.09 12620392.28 12378783.86 10951954.38 11466470.73 9881292.86 11102995.81 11259712.48 10809432.06 11035605.29 11045476.88 10587904.36 10609117.05 11211642.69 11875682.94 Cystamine 969558.7293 881931.8015 964751.521 646285.7753 584174.0175 707386.7085 700619.14 531981.6922 726417.8976 1707803.937 869552.001 1182351.378 1507579.53 748223.5628 1186973.345 1527981.758 1366545.768 1156233.061 1223274.148 1598525.226 1197704.941 1354923.485 1413910.389 1362467.661 1278234.146 1406291.952 1397643.474 1219489.783 1281718.133 920569.105 534129.1888 635666.6155 840474.6833 607390.7203 575718.3598 Cysteamine 34368.86192 34639.18012 38678.37288 38703.24757 34827.14767 38506.08478 36204.06518 39493.48772 37423.69723 37410.63673 31147.19106 29908.12528 28545.19101 33790.35573 32569.49798 29164.35078 39253.2974 34762.62452 28679.61698 35111.17588 32667.87192 37306.93704 33017.97252 34353.06991 38161.36781 29147.74111 31079.11601 30676.73193 36345.55415 29098.97971 45346.40107 41982.53309 34195.94612 35570.14472 34203.73174 Cysteine 4730.521195 4680.544604 5528.420243 3969.730055 6085.813388 5703.993099 3761.255103 4924.033557 6740.397153 6357.479344 6215.29952 5342.991389 5412.076781 4842.160045 5906.858472 5201.656212 5229.899633 6462.45291 4541.674976 5734.935924 4920.22919 5401.926957 7409.160677 5844.756469 5099.389459 6918.718096 4435.518603 5905.057904 4333.445811 5001.063561 4637.458353 5660.354936 3814.311539 5407.428026 5385.093291 Cytidine 21503994.19 22856492.99 20832091.74 27658547.26 27848716.34 25257575.53 22910847.35 21098078.55 41097175.71 29885250.94 34347145.56 29994517.57 28356276.1 14507711.51 30476971.28 33892139.2 33698046.65 30171802.77 16617791.68 26525630.16 25757213.35 22788704.39 16945724.41 29353824.64 34585464.73 40182299.31 27113940.06 36652395.38 14086738.12 36091807.21 19122250.19 33485818.03 34694371.78 36318269.53 26252368.54 Cytosine 15404642.7 17002319.87 15255249.38 20432984.38 20060912.1 18596384.08 16835035.35 15482776.01 29367058.59 20987788.71 24551768.22 21161378.85 20340086.43 10748800.43 22044907.92 24158011.99 24097371.83 22284167.85 11881778.07 19537240.02 18036135.75 16680260.56 12553922.41 21505844.24 24513703.75 28667003.77 19934913.5 26058078.33 10520254.95 25804075.51 14096933.49 24332291.03 24754046.62 26504469.66 18844949.98 DMGV 878819.778 1194218.663 1461063.159 682255.3958 1028622.681 711532.1975 962006.478 303783.79 877757.6981 866544.5145 1012345.989 1495099.208 1192256.88 990316.6888 1233060.207 990364.6363 1147629.082 858722.9075 1025485.304 1291740.444 1001657.845 1151566.757 1198398.608 878648.9725 1023948.1 1066050.598 971980.036 942902.5456 1093537.832 1012637.584 464332.7823 447997.6812 739359.4073 725797.0967 895126.603 GABA.1 39.54 134.57 149.9906586 190.1466958 76.976425 153.02 104.4838196 271.2023756 117.27425 16.0977542 212.0201828 233.563196 174.3316231 191.4119366 39.54 37.16 72.0726049 148.3242406 79.08 37.07475098 #DIV/0! 27.95845077 -6.745748906 118.64 62.52194874 188.8985503 70.85285292 85.37151856 90.47690191 53.17119347 168.7586075 75.27457151 255.7792608 158.2 94.10646922 GABA.2 144151.0015 143515.6965 165166.5212 142370.9711 147884.7759 166978.79 148024.1732 151231.7938 164874.6689 140510.5992 174941.3859 154499.9807 169745.1827 134046.7891 132888.2249 148954.1972 149075.2219 148475.4743 132440.7682 178867.0483 134839.0699 167483.6988 173854.9336 158086.5325 160193.2092 168516.8143 129152.4693 164252.1743 149350.0391 153550.9036 128890.706 156918.8899 163252.6335 170597.3927 146192.9503 GlucosePos2 1451340.971 1452414.696 1824411.006 1426529.375 1750632.459 1966143.591 1683239.614 1404068.298 1714660.678 1784257.924 1870074.969 1873698.785 1730096.784 1705731.869 1668561.235 1738605.078 1472798.196 1495616.445 1400356.705 1769014.97 1412498.638 1598384.138 1691543.121 1594271.891 1494406.995 1975626.266 1441076.998 1639069.439 1772554.792 1862114.811 1443792.935 1509250.04 1425548.292 1573175.52 1804422.542 Glutamate 278113115.7 275343997.4 291010156.3 295068717.7 287270093.9 310801159 277000137.4 247220267.5 229808415.7 243642838.1 203155658.2 313635888.3 284936344.8 174351107.7 279372958.1 229664668.8 246747736.5 234693360.9 257856114 252775363.4 273116850.3 270905428.2 276393436.7 237798272.4 216528146.7 226016067.9 222747115 234667166.4 260086591.7 199817775.6 198575010.5 242711887.3 271606422.8 248581995.9 218438300.9 Glutamine_spec 2600909.386 3436314.103 4592474.297 2945811.919 2516858.704 5234944.468 2744057.535 2888723.401 3952955.691 3416061.092 6107035.262 6276767.306 6023273.553 2448243.166 4147028.453 3672854.002 2937949.886 2845028.953 2639123.141 4907754.652 2838413.582 3670189.259 4059381.042 3805494.933 3365420.039 5238167.821 2247462.59 2406259.962 4029587.652 4174981.443 3653715.33 4947674.842 2601295.486 3857827.168 3042189.424 Glycerol 753.28875 323.787 2737.48725 550.5075 754.73975 2624.5425 712.11525 457.37875 307.4245 761.41875 3773.052 4195.29925 2769.1385 331.44025 424.73725 3353.4965 372.8575 412.93125 405.53825 356.4595 312.5535 681.181 518.578 420.4905 574.0555 3028.27275 1019.9115 429.19125 396.3705 3155.7975 452.67 505.498 554.9445 405.372 389.11525 Glycine 179158.3673 160641.2215 176142.2483 136464.653 157481.5567 172366.868 148977.4667 180600.5743 186422.1635 191230.3553 208857.7572 155933.183 160188.287 97608.86525 155534.8275 160793.9578 159727.023 166854.1902 152634.7832 170674.8298 151463.614 169132.9278 162959.392 147942.5825 145396.263 159795.798 167903.7332 172461.2628 155136.347 160021.7043 193627.3912 181860.0935 159513.271 164489.7908 198120.431 Glyoxylic acid 34605.89959 33559.80105 31895.11274 33549.26266 39848.69555 34498.9018 37106.64583 39932.57912 33810.7996 30192.68829 29979.44152 31827.47427 33043.64072 38355.53577 34102.53148 31272.05923 35636.68465 39762.95565 39489.82708 31176.83129 35951.14022 33156.61632 33135.51787 34932.13947 32423.11288 33014.58272 39369.56198 39055.74423 29814.65902 31211.2439 35342.29954 35089.03009 35541.68847 33493.75674 33681.07688 Histamine 1739273.335 1221207.893 1318984.233 2417583.908 2084133.674 1473172.744 1690151.072 1859074.757 4102795.777 2525640.457 2372055.056 1580316.242 1679585.084 927769.7007 2226417.432 2906711.626 3750757.477 3549146.629 969501.4558 1915424.987 2135089.927 1656702.858 1040758.243 2601911.153 3863783.973 3780624.154 2130208.793 3697593.712 818004.0675 2330735.207 1195837.904 2886857.806 3896069.497 3269177.162 1924820.039 Histidine 59417120.89 50080141.57 59765406.8 89941266.84 91525257.5 50067860.17 81721664.8 74457069.47 109931775.7 45252996.82 102274592.6 84704791.89 78131389.35 66115435.1 100605824.1 118107183.2 125488616.6 86099895.92 72680510.18 83319031.92 61271413.02 87494621.64 63287522.15 84629477.35 91586228.27 104734297.5 65556784.93 121127524 47414779.74 90093292.14 69846941.29 123193995.3 103931739.1 84479693.11 78128814.27 HomocysteineN 7265050.327 7588274.952 7177628.645 8669394.607 9774336.261 6400534.815 9113794.229 8384134.951 8802167.268 6124755.488 7489568.125 8485026.467 8221373.269 8176117.629 8550690.972 7130936.278 9885401.556 10165126.09 9220741.365 7750156.33 8026142.483 8120563.67 8095220.199 7750065.111 9207106.953 8735096.383 7884765.636 11544089.18 6330577.278 7459872.256 7357779.374 8718092.275 10703376.1 7481443.818 6693379.501 Isoleucine 1359080.287 1770077.774 1361447.679 1645472.69 1644512.165 2789365.63 1827754.724 2568389.369 2882637.379 1610115.847 1518826 2068936.973 1924590.916 843608.838 1566967.056 1723673.844 1803651.934 1564146.536 1702064.281 2569028.316 1727147.659 1667195.451 1686665.131 1595985.593 1686249.414 2167595.672 1769865.099 2207023.529 1784772.369 2305169.863 2311081.692 2182474.788 1805135.694 2886597.217 1843120.899 Isoleucine_Leucine 19835959.13 26135046.97 18816938.88 23050277.53 23469713.2 41186647.23 26802306.56 39287007.43 44741825.66 26018429.86 24077050.18 31719446.24 29871642.47 12436562.34 23903533.01 27783906.22 27548809.45 24455289.85 27891359.42 42055519.42 26248936.19 27896757.67 29694036.72 24865669.38 26723730.47 35005198.39 29687277.99 36420734.19 27847781.15 34964269 35881440.12 33833614.78 28093617.01 42471894.15 28708568.03 Isovalerylcarnitine.1 3097556.158 3028333.421 2603767.696 4503973.817 5549515.512 4401235.071 5009288.387 4273118.263 12803986.86 4688114.137 6428602.547 5686880.68 4449175.386 1510718.662 6524550.351 5658599.598 5708322.318 6650091.542 3145697.482 4070395.122 5138727.646 5728336.896 5385933.812 5905451.301 7075871.822 9548922.999 6505279.915 9569918.569 1826877.837 3624782.409 7235221.064 4493571.062 7728361.849 3600441.865 3711842.699 Isovalerylcarnitine.2 1304810.056 1323089.282 1181190.495 1911535.13 2260161.808 1932844.424 2049629.853 1750998.736 5425418.109 2005592.291 2855542.554 2524918.679 2038307.911 654858.3294 2887931.407 2451255.393 2406249.574 2659876.499 1432876.295 1840387.612 2151002.75 2427648.929 2329752.188 2537210.787 2758736.16 4026243.692 2682162.297 3813217.161 803178.2065 1575509.752 3030744.898 1932480.608 3069634.4 1450513.757 1617002.373 KIV 51487.31662 48975.71966 58441.42727 49685.14743 48218.14301 68267.98937 48002.15155 49381.0656 54447.98693 54639.82907 63744.88394 71292.06669 64032.64448 49133.95597 54859.94277 56898.50641 49967.93916 50028.52045 47030.68042 52722.28942 48882.93449 51131.5322 48563.10169 49487.85667 51033.87196 66380.4638 49525.16807 47837.98189 52285.66228 65976.2787 49119.09808 50788.56541 50304.25401 52309.74254 52551.3538 Kynurenic acid 528724.9511 342256.1352 509773.369 645803.0003 375256.0692 496999.9565 308309.8548 409155.1529 503740.5215 1019426.254 456227.7133 412566.2973 554028.7121 161324.7381 246753.7748 546969.085 612113.1834 372588.7485 393763.57 895943.6925 331471.2158 526963.3747 425146.5307 785679.5148 277279.8763 496890.9082 395458.2335 253867.4573 415742.6695 909246.7795 500778.8489 344906.3626 401360.034 573500.2924 527537.2633 L-Homoserine 12912499.59 13235613.56 17776127.21 19935826.34 17022513.14 17287338.5 16526914.13 13965386.12 18254945.36 12512069.58 15757294.91 22736437.24 18177508.64 9598566.625 17483693.77 12043249.81 17493694.05 15475458.81 14556779.3 16138645.17 15949530.35 15708074.41 14907652.11 15204297.35 15982806.77 18400472.54 11290016.9 12741706.12 16254844.61 13811810.21 12966458.56 17420403.65 14705271.87 19099835.92 13963863.35 L-NMMA 1414726.46 1877151.522 2293327.223 1836158.13 1667729.663 1683214.838 1502709.641 1473396.819 2296653.734 1568965.174 3169601.427 2113570.242 2376246.088 1375703.359 2065137.404 1944171.724 2047866.384 1747190.497 1583821.431 2095458.589 1670189.579 1661530.704 1634615.249 1897499.518 2246439.248 1886227.739 1636310.364 1253429.644 1669765.688 2176036.076 1893371.188 2092420.017 1781290.733 2228322.916 1588255.319 Leucine 88189607.98 107442762.8 92824828.8 98812088 113647192.7 1010601.794 98266279.68 97887426.88 89918590.19 71603429.19 100960146.1 817527.978 98256790.68 80808479.7 102032676.2 67699674.19 92745632.41 95264625.85 91799596.61 106192461.8 104749225.8 120429883.8 104241980.4 96328521.22 94327442.14 62855619.77 80431390.65 83831797.38 84934929.82 87386199.25 85292583.82 90274695.97 100112910.8 110190552.3 72403618.36 Lysine 212018490.8 266818940.6 342273898.3 235180040.2 200810685.8 386114612.7 222047631.1 226987186.2 299708887.7 268614407.9 418695410 435275879.9 414506286.7 201496802.5 309594342.1 285068169.1 231840850.7 229551659.3 215005717.4 353309544 227197713.2 281554956.1 307685011.4 287146923.3 260460426 382670531.4 181718350.4 196223749.6 299083316.8 316339392.8 282282823.2 357165648 210268739.3 293427823.6 242351050 MES 161730.7341 190267.5928 241149.8743 211758.9071 214313.3628 248957.2187 183624.7307 184785.6668 294495.7113 217264.1105 275599.5009 306188.467 301653.4374 201667.6096 241315.8212 279424.458 241752.5984 216086.3513 169548.7313 276711.6707 197432.3861 223430.9831 221542.7683 222530.0303 225110.9162 313042.0751 184305.596 224830.2267 214809.4445 293394.8667 189851.1019 223701.5221 228428.7603 273500.7523 249428.075 Methionine 2555316.932 2276415.135 2918612.616 3240858.433 2421079.253 4361964.87 2759752.207 2157307.79 3254566.028 2579509.922 3160396.791 5288531.539 2805182.221 1469162.327 2754623.952 2223133.423 2872535.191 2272761.172 2543070.113 2941410.94 2647092.529 2759827.735 2562824.594 2473348.325 2463740.291 3523702.672 2028873.127 2238699.718 2360373.41 2187909.848 2735470.64 3393824.906 3038559.91 3353929.996 3295472.954 MetSul 4460727.246 3727506.202 5188394.676 3944288.017 3873304.94 5824626.565 4062029.766 3345822.049 6542699.437 5172318.573 8616508.319 7791586.218 4604653.186 2177868.997 4567101.933 4655705.369 4980192.668 4494629.085 3786789.14 6878285.023 3887638.787 4884674.564 4547699.526 4597706.371 4424139.915 5626388.42 4327279.173 4306301.534 4430162.318 4280186.391 9185613.797 11234186.4 5697590.724 5449862.264 5021010.437 N-acetylglutamine 72668416.05 51825821.32 86823851.5 88210061.85 65955017.42 86147200.44 76427313.54 93439839.49 88719181.81 90930656.46 87797705.58 71911557.14 72743820.62 39797204.42 71565885.33 94195311.53 85406564.64 68505298.98 55168174.45 85843909.72 88956273.63 73289851.08 63218771.14 77839101.56 82041014.31 85638108.43 109059597.6 90429225.12 84788449.37 126061091.3 102915200.7 81805679.42 88983429.99 88034449.52 103489598.3 Ornithine 493843.2788 284118.1805 372491.527 455342.562 478348.0145 340761.804 364963.5893 663482.408 701032.4767 516114.5707 692898.115 465341.2525 532330.603 398519.973 509079.9497 784459.421 668825.0983 597390.305 427703.9368 634632.7297 511217.277 576176.4682 463345.1878 467063.425 639198.3263 786764.0248 655900.2635 744179.192 382049.4538 724348.7515 867376.6508 750474.1613 732208.5795 704705.903 816477.9803 Phe-d8 25188530.92 25022769.28 29880033.1 25220758.84 24273020.05 30549006.19 24482044.12 25328804.49 27984177.61 27965155.76 29556885.06 29697080.74 29693020.82 22805457.81 26839240.34 27370194.06 23919977.44 24439738.76 22551029.62 30355512.67 25405020.18 26966197.25 28139278.23 26633815.08 23697993.37 30403252.23 24649145.08 23023152.03 26691244.07 28194490.68 25036683.03 25203004.33 26053101.97 26978970.89 27147211.28 Phenylalanine 28025901.53 31589174.52 32754487.49 29631855.76 27731034.61 40526390.81 31511468.5 33189462.24 43811972.88 36013132.42 48997169.66 41540915.63 37326529.16 16749726.42 33603322.43 36092744.84 35036849.59 29478517.52 33013947.26 55962442.03 29372049.75 36501556.35 38194285.1 37443838.49 31200821.66 43823695.8 33664481.89 37695247.48 33738807.87 35711752.89 46925408.56 52648761.61 37239939.66 37208494.78 32741091.7 Phosphocholine 10309238.92 10624214.69 13212593.44 10287565.97 9534963.533 17259291.96 9702432.579 10387575.72 11917778.38 12686482.76 13763900.99 16593158.68 15183521.55 10304396.24 11338429.59 12952501.17 11188957.53 10311387.98 9754688.913 11835600.27 10901766.89 11074820.68 11138651.32 11432709.87 11019836.41 15851237.62 10345007.62 10120215.67 11656916.07 14470505.01 10229006.91 10750336.04 10253442.53 11329151.76 11508913.28 Phosphoethanolamine 653694.0259 632138.1514 598936.2071 626363.4656 677318.8515 594454.6335 659802.3532 660059.6901 614864.9598 581060.9039 604812.889 607625.7737 615587.9091 687421.464 624668.9181 563933.3768 637993.2667 640485.6191 635402.737 582701.0012 617200.6521 642119.2376 631742.6184 632903.0397 615019.3887 597350.3605 654595.536 658537.4691 577112.6047 627931.1293 633319.2687 637858.6831 642225.2773 586683.1483 623358.1378 Proline 10190397.93 8581875.047 12518970.68 8484510.777 7798264.557 25294245.61 9062049.688 8942439.933 13435018.25 13962415.71 15210055.45 25161300.92 15800052.46 8468049.369 10168993.45 15161627.46 12014973.09 9546212.171 9386076.356 11228003.86 9287028.467 11482542.14 9392662.122 11420254.29 10118332.35 16056683.33 8574402.543 10559462.68 11010652.24 13193924.4 14218962.23 14149600.99 10196683.88 12324982.41 19802057.08 Propyl-l-carnitinne 65748.56209 89064.31058 77089.07637 88563.11706 80377.06244 77363.08404 80920.61317 70988.27393 95268.96053 59819.647 82525.78894 89801.42969 85868.47181 58811.49716 89441.5872 74911.26888 71390.89062 77308.9951 65228.79496 84214.87421 77646.55909 83128.53198 82901.36026 93810.273 88478.77359 103558.7765 59719.16744 76484.02273 75550.47234 72715.16385 62412.39314 89026.97252 82486.5206 84716.51653 59265.61459 Purine 71999.96562 67363.7595 73956.23359 71372.39374 63488.18542 79958.90778 70739.72129 75331.87734 88039.78255 77858.52421 95152.04741 85864.23694 74945.55401 56504.07418 77079.00725 80387.65544 76998.02064 75979.80573 67107.1792 97089.2114 70011.70995 81080.43686 77446.44904 79010.55387 76381.56157 87453.98652 77939.49594 82952.00406 73447.24896 73973.35108 90119.00033 101584.0889 82113.36523 82587.61371 77207.00952 Pyridoxine 3940234.6 4936096.349 5459246.88 4690464.53 4451053.273 6069738.251 4287362.919 4173147.075 5239829.115 4552305.774 5638220.035 6228631.019 5760197.32 3668830.038 5084954.785 4613632.028 4495539.337 4329877.124 3968886.238 5656533.605 4451102.605 4975593.04 5203711.277 4947705.573 4695602.14 5887361.507 3987503.086 3818277.479 5031829.574 5375712.816 4126241.267 4567294.243 4435055.783 4967341.899 4499425.058 Riboflavin 2205130.976 2506836.319 2851632.732 1519323.025 1837399.303 1828577.757 2019226.082 2356960.575 1738519.996 2940159.96 4415534.07 1899243.713 2741966.233 1480038.424 1796430.267 1921149.879 2495970.576 2043465.943 2196625.897 1747198.811 1412400.747 1527161.058 1604852.197 1559723.354 1038208.681 1018020.839 2666237.5 2160600.134 2962809.258 2780056.154 2739915.889 1707655.035 1723290.424 2860490.352 2329829.74 Serine 2381303.03 2203539.271 2581808.522 2386843.851 2324481.293 3069448.062 2155675.504 1951512.593 2574229.708 2549924.09 3409590.155 3875116.47 3266606.867 2457056.351 3427152.686 2334512.041 2954625.686 2484146.676 3709184.368 2716644.404 2796552.974 2792136.865 2704035.849 2434764.502 3071179.587 3264500.558 1657231.042 2090568.252 3546223.967 1734726.765 2173077.461 3150338.831 2423284.852 2660590.639 1876046.043 Serotonin 3268464.431 1177503.349 1322863.468 1782668.294 4738470.63 3312165.655 5978497.991 3911668.086 5818441.835 4264720.409 2780477.578 1499970.881 2473784.53 2541280.496 2361805.646 4693728.29 3445640.288 9644188.143 2110805.192 3368495.125 1838688.463 6231115.32 1561824.611 7373740.808 6282422.079 4508622.536 3724756.211 8384283.09 1708779.109 6722681.138 3261862.301 2620702.323 6035885.559 2953630.526 4947299.104 Spermine 11038848.69 13731461.22 15209994.16 13400763.1 12946249.86 13039489.92 13880728.17 14308802.89 16926300.72 10341218.46 21676147.28 14367537.77 16453184.26 10712870.19 14198685.49 13748775.81 14890153.62 13150803.74 12341346.34 16639322.43 11201572.39 11831893.29 11615792.1 13884506.92 15376479.85 13567694.69 11881765.37 11248618.78 12056358.28 14327982.61 12202914.52 15008689.51 13179768.69 14513477.28 9906644.251 Taurine 141404263.1 164062829.9 170258914.6 157658350.9 151729499.1 174689364.7 151658984.6 143832250.9 160388716 145678543.4 165181766.1 177284629.9 175557297.9 123359615.6 164030701.8 147989185.7 154799556.2 151210138.3 146121573.3 169641621.7 149614241 157641976.3 163044616.8 157613397.7 149446666.3 165785811.6 133737021.6 138149938.2 159137539.7 157531000.4 143369638 155570071.7 151671614.2 160979520.4 142514420.3 Thiamine 63041.03325 58940.8595 90722.47 47827.22625 62521.95575 73344.32308 67013.7355 22295.42175 104225.2178 199691.8565 189745.4873 157640.0113 153640.9731 114216.3515 167115.9998 149474.0845 226885.478 125881.6065 73659.4955 120031.611 57988.19525 87835.3815 89780.4865 103849.9008 111934.66 138446.5302 148183.7498 214945.0291 152336.7003 160787.3237 110442.1445 161794.8248 205254.304 181429.7138 159507.4257 Threonine 15533055.41 15899862.26 21094377.78 23832051.71 20322312.49 20675871.36 20085612.01 16904403.52 21750259.93 15092590.44 19261031.01 27048120.03 21824053.17 11775828.61 20789584.91 14719896.1 20915066.92 18681755.78 17698837.04 19209165.64 19385823.52 18903905.83 17738124.07 18174115.14 19368357.04 22275465.79 13689765.1 15467729.65 20082369.23 16593751.57 15908441.94 20741812.9 17523254.62 22581141.78 17164952.68 Thymidine 160695.05 115726.103 192083.2958 192938.6103 124510.213 186588.2243 138699.2374 182752.0563 247066.1632 198376.2544 385595.5435 186747.6085 159317.2976 113496.6711 155824.3415 150328.7545 147008.1196 146839.381 110485.1252 155505.8481 126706.108 133628.5731 141477.3975 154401.7348 176053.5011 175670.8686 130226.3234 163887.742 149223.452 154419.7984 160038.5572 153587.9306 147483.5386 170733.6013 143375.6515 Thyroxine 16062.50862 11670.49291 10637.48048 11260.68901 9440.043446 12967.05548 9808.472991 14954.34103 12348.76691 14834.17875 12276.72035 10847.43238 12234.25912 6218.9492 9865.173835 15556.37156 8654.223359 10173.23442 7893.112829 11898.92134 10615.27072 12272.34863 10604.81591 11358.60166 9517.518074 15081.91714 17144.21141 11515.99813 15494.43632 16447.64736 11746.15108 10385.32127 10633.36499 14560.02857 17124.33309 TMA.1 39516686.92 39072826.02 43036566.14 40560872.94 42671055.04 47130774.46 43491957.86 44061248.52 45192589.84 37411962.59 47458141.05 42645035.11 45139516.58 36228928.25 39283333.83 39304699.26 42343765.79 41941090.3 37550973.16 44813988.59 38469472.04 44655069.28 45762871.27 43109660.76 43494110.41 44641951.19 36330496.97 44267575.66 40572715.68 39898203.93 38009024.06 44217306.4 44454478.97 44576672.83 38937333.05 TMA.2 88616404.47 87725847 96283365.04 91673757.2 98208662.41 105485347.1 97005979.63 97267325.21 101170647.6 84757156.91 106552440.7 96695382.82 102356051.8 81930659.96 87171372.93 88993902.28 93776571.96 94534855.02 84722941.98 103074240.4 86609552.79 100844862.4 104009255.9 96440110.29 98946912.92 101857965 80936964.1 98684405.26 91786223.9 89503525.62 86052235.83 100612179.9 100644913 102556920.3 87890818.05 TMAOd9 171101205.5 193554808.4 204714399.1 186502827 184672568.3 211335122 186267537.7 170370943.8 188978539.7 181234918.5 197838970.5 205630126.8 207054709.2 193050237.7 199144102.3 189080748.2 168933395 179355171.3 172227686 196790327.9 188709769 196512019.8 201680715.9 196508462.2 186567997.2 211490971.4 176177007.4 175563356.3 186178847.4 197867011.5 173594860.7 184366088.5 193529416.5 192696057.8 174780951.1 TMNO 68981731.08 8255735.725 20799504.68 18053369.4 27378421.29 14809010.41 21092819.86 69988378.4 12990254.17 40253653.29 19564912.47 14651755.14 14084300.11 8032571.657 10878834.18 23099187.74 46189274.1 27215679.52 17322559.22 30190807.64 11939095.12 26967906.38 25031886.28 13017056.9 9819228.703 9668457.118 35402307.49 23643705.04 18946733.56 33236260.88 44715567.52 8946577.815 11596992.01 17606523.26 68360613.11 trans-HYP 5486839.223 5226843.373 4994014.103 5142697.937 5910459.832 4979182.979 5402130.819 5355821.329 5370834.985 5278256.361 5132729.5 4900437.473 4963301.913 6236882.872 5811276.483 4907363.944 5336982.857 5365736.29 4898579.772 5246290.874 5134070.865 5943174.934 5843705.43 5188672.633 5405606.298 4809406.157 5071387.586 5312228.551 5056059.549 5385048.547 5006116.104 4871251.711 4886643.568 5280860.065 5564662.988 Triidothyronine 104495.9823 59633.08775 88275.73357 130976.9418 123063.6238 80140.973 91047.2595 77604.36732 249691.8614 154225.5231 91515.74425 105052.6246 128704.9267 37485.78575 145024.5755 146104.5645 219413.4986 199131.6655 35012.45075 107739.2148 94534.69957 86229.92153 56157.7575 129590.3148 210371.0925 249262.2225 121233.1628 516321.1574 38192.15131 172165.8478 40760.2731 162214.971 306452.537 179834.2005 109524.3756 Tryptophan 17207339.71 15301947.56 19118293.78 15415708.37 14406351.16 19155990.28 12195659.54 12310155.41 20120831.44 25331271.74 24532576.48 17867397.39 18337563.97 5944651.974 15423744.6 22837153.55 14556270.85 11735229.69 14728624.02 26614730.71 17487865.34 16235494.19 16424985.67 21280532.93 16628431.26 24787072.65 17990803.57 19250504.07 19233685.24 21541273.93 37800680.58 35564362.37 17628423.33 17193913.14 16024891.06 Tyrosine 4681018.608 3938435.123 5380058.101 4174335.089 4038564.544 5846156.942 4168171.202 3558989.167 6780300.273 5464683.807 8941050.452 8090145.08 4754529.785 2354643.256 4663664.649 4837324.021 5315765.996 4593421.036 4011033.589 7239690.538 4071132.841 5056494.226 4694362.713 4811475.317 4709197.247 5840415.425 4523751.53 4487373.899 4558950.871 4506363.955 9456441.671 11520548.08 6008019.172 5706925.957 5247200.532 Uridine 24926791.07 17914790.98 19121083.26 35936758.57 29209497.89 18967008.9 22784697.73 25262555.71 69574948.91 37921628.78 36534258.51 25736723.38 26246482.65 11758737.72 33923445.81 44966139.98 63723665.51 54444622.8 13204110.45 28344440.01 33367471.55 22031319.02 13296074.4 40055692.21 66803440.7 61523054.43 32009026.7 59234329.4 11190292.18 35926272.55 15583210.55 41014531.46 60765468.75 57503857.7 27362628.28 Valine 7706625.396 8724421.192 7219944.973 8686772.221 9387150.383 10327479.95 9695086.556 10708735.84 11176332.23 7149929.775 6455299.2 9631558.399 8507501.998 5026099.163 7423536.834 7125179.987 8816195.128 8041474.126 9488146.211 9737261.565 8781170.47 7886053.941 7957190.08 7391351.829 7550526.791 8361955.803 8817380.711 10597674.51 8475439.737 9217371.575 11878498.17 11802974.3 9316256.466 11891441.43 8121251.38 Valine-d8 5296009.741 5918297.393 5300635.453 5486245.407 5996641.607 5343210.129 5798438.314 5291914.868 5285656.127 4687567.712 5233139.281 5520683.152 5399946.066 6607236.299 5520215.379 4805109.447 5302702.873 5562289.97 5690391.432 5386635.901 5522189.323 5524977.894 5719549.71 5422491.215 5176781.366 5243121.597 5148456.994 5304616.658 5100014.668 4751403.836 5180673.026 5359558.08 5525739.107 5253092.758 4877136.481 α-keto-β-methylvaleric acid.1 27889.03476 38778.32525 57603.891 174125.8977 122048.2458 114220.7875 66006.53475 34385.489 442977.7331 79378.6191 381675.4933 95090.78921 101529.2524 38962.75975 65925.28275 258199.479 285248.1883 144739.6735 26691.9995 110560.9623 250965.599 53013.6595 23644.2985 160629.047 411801.0051 210492.1895 92205.24995 285025.4283 39249.7565 85476.3765 33995.91475 74602.4875 331735.9265 202845.7785 54053.276 α-keto-β-methylvaleric acid.2 2755823.501 3719969.23 4997387.719 3277517.821 2460847.82 5875530.292 3042884.244 3162462.5 4220543.592 3767312.484 6657389.198 6779177.183 6510877.149 2702749.563 4465398.323 3976535.201 3196244.47 3135218.441 2912890.96 5291118.782 3002964.631 4006957.499 4476622.718 4143978.729 3736101.305 5788426.987 2403326.133 2638587.569 4336146.442 4491139.081 3947919.697 5444583.143 2842999.254 4180433.125 3261192.019 α-ketoisocaproic acid.1 170651.2992 155928.2923 162679.7344 164110.3712 156477.3871 181147.766 163370.9218 177501.8701 192952.3547 163014.2383 164308.0766 159879.4617 149175.5894 165211.2281 162998.0058 168388.5917 165493.4344 167224.6788 158094.9529 154468.5538 161433.4582 161365.9109 162114.0031 161099.4278 156617.6026 147439.153 168307.4188 162967.6963 162565.9845 158267.9369 157004.5466 160231.602 163259.2784 168624.2827 156648.818 α-ketoisocaproic acid.2 3211.029381 3166.792887 3789.259697 3218.86246 3372.580303 3656.291684 3328.661167 3298.328476 3285.266488 3571.996377 3418.087071 3716.707972 3486.680836 3311.334276 3448.224219 3486.095643 3487.612485 3334.7969 2954.159917 3491.775975 3358.596631 3454.252319 3607.463516 3397.275815 3218.49678 3719.782136 3272.572363 3202.599729 3456.088809 3321.063481 3364.661236 3388.230053 3471.539627 3282.11276 3460.640128 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RefMet Name/Standardized name PubChem identifiers KEGG 1-methylhistamine 1-Methylhistamine - C05127 2-Arachidonyl glycerol MG 20:4 - - 2-Methylbutyrylcarnitine.1 CAR 4:0;2Me - - 2-Methylbutyrylcarnitine.2 CAR 4:0;2Me - - 2-Methylbutyrylcarnitine.3 CAR 4:0;2Me - - 2'-deoxyadenosine Deoxyadenosine - C00559 2'-deoxycytidine Deoxycytidine - C00881 3-deaazadenosine - - - 3-IPA 3-Indolepropionic acid 3744 - 3HK Hydroxykynurenine 11811 - 5-Aminolevulinic Acid 5-Amino-levulinic acid - C00430 5-HIAA 5-Hydroxyindoleacetic acid - C05635 AAD Aminoadipic acid - C00956 Acetoacetic Acid Acetoacetic acid - C00164 Acetylcarnitine CAR 2:0 - C02571 Acetylcholine Acetylcholine - C01996 Adenosine Adenosine - C00212 ADMA Dimethylarginine - C03626 Alanine Alanine - C00041 Anandamide Arachidonoyl-EA - C11695 Anserine Anserine - C01262 Arachidonic acid Arachidonic acid 444899 - Arginine Arginine - C00062 Asparagine Asparagine - C00152 Aspartate Aspartic acid - C00049 BAIBA beta-Aminoisobutyric acid 439434 - beta-Alanine beta-Alanine - C00099 Betaine Betaine - C00719 C4-butyrl-carnitine CAR 4:0 - C02862 cAMP 3',5' cyclic AMP - C00575 Carnitine Carnitine - C00318 Carnosine Carnosine - C00386 Choline Choline - C00114 Citrulline Citrulline - C00327 Colchicine - - C07592 Cotinine Cotinine - - Creatine Creatine - C00300 Cystamine Cystamine - - Cysteamine Cysteamine - C01678 Cysteine Cysteine 5862 - Cytidine Cytidine - C00475 Cytosine Cytosine - C00380 DMGV Dimethylguanidino valeric acid - - GABA.1 gamma-Aminobutyric acid - C00334 GABA.2 gamma-Aminobutyric acid - C00334 GlucosePos2 Glucose - C00031 Glutamate Glutamic acid - C00025 Glutamine_spec Glutamine - C00064 Glycerol Glycerol 753 - Glycine Glycine - C00037 Glyoxylic acid Glyoxylic acid 760 - Histamine Histamine - C00388 Histidine Histidine - C00135 HomocysteineN Homocysteine - C00155 Isoleucine Isoleucine - C00407 Isoleucine_Leucine Leucine/Isoleucine - - Isovalerylcarnitine.1 CAR 4:0;3Me - - Isovalerylcarnitine.2 CAR 4:0;3Me - - KIV 3-methyl-2-oxo-butanoic acid 49 - Kynurenic acid Kynurenic acid - C01717 L-Homoserine Homoserine 12647 - L-NMMA Targinine - C03884 Leucine Leucine - C00123 Lysine Lysine - C00047 MES methanesulfonylmethane 6213 - Methionine Methionine - C00073 MetSul Methionine sulfone - - N-acetylglutamine N-Acetylglutamine - - Ornithine Ornithine - C00077 Phe-d8 - - - Phenylalanine Phenylalanine - C00079 Phosphocholine Choline phosphate - C00588 Phosphoethanolamine Phosphoethanolamine - C00346 Proline Proline - C00148 Propyl-l-carnitinne CAR 3:0 188824 - Purine Purine - C15587 Pyridoxine Pyridoxine - C00314 Riboflavin Riboflavin - C00255 Serine Serine - C00065 Serotonin Serotonin - C00780 Spermine Spermine - C00750 Taurine Taurine - C00245 Thiamine Thiamine - C00378 Threonine Threonine - C00188 Thymidine Thymidine 5789 Thyroxine Thyroxine - C01829 TMA.1 Trimethylamine 1146 - TMA.2 Trimethylamine 1146 - TMAOd9 - - - TMNO Trimethylamine N-oxide - C01104 trans-HYP trans-hydroxyproline - C01157 Triidothyronine Liothyronine - C02465 Tryptophan Tryptophan - C00078 Tyrosine Tyrosine - C00082 Uridine Uridine - C00299 Valine Valine - C00183 Valine-d8 Valine - C00183 α-keto-β-methylvaleric acid.1 (S)-3-Methyl-2-oxopentanoic acid 439286 - α-keto-β-methylvaleric acid.2 (S)-3-Methyl-2-oxopentanoic acid 439286 - α-ketoisocaproic acid.1 Ketoleucine 70 - α-ketoisocaproic acid.2 Ketoleucine 70 - METABOLITES_END #END