#METABOLOMICS WORKBENCH Sethjparker_20241101_141804 DATATRACK_ID:5331 STUDY_ID:ST003549 ANALYSIS_ID:AN005834 PROJECT_ID:PR002185 VERSION 1 CREATED_ON November 4, 2024, 1:32 pm #PROJECT PR:PROJECT_TITLE Metabolomics analysis of tissues isolated from Aldh7a1+/+ and Aldh7a1-/- (KO) PR:PROJECT_TITLE mice. PR:PROJECT_TYPE Manuscript PR:PROJECT_SUMMARY ALDH7A1 is an enzyme involved in the catabolism of lysine. Using PR:PROJECT_SUMMARY Aldh7a1-knockout (-/-) and wild-type (+/+) mice and metabolomics, we aim to PR:PROJECT_SUMMARY determine how Aldh7a1-deficiency leads to the accumulation of lysine catabolites PR:PROJECT_SUMMARY upstream of ALDH7A1 and affects other metabolic pathways. Our results suggest PR:PROJECT_SUMMARY that there is a tissue-specific accumulation of lysine and other metabolites, PR:PROJECT_SUMMARY with the brain exhibiting the largest number of significantly different PR:PROJECT_SUMMARY metabolites. PR:INSTITUTE University of British Columbia PR:DEPARTMENT Biochemistry & Molecular Biology PR:LABORATORY Parker laboratory PR:LAST_NAME Parker PR:FIRST_NAME Seth PR:ADDRESS 950 W 28th Ave, Vancouver, British Columbia, V6H 0B3, Canada PR:EMAIL seth.parker@bcchr.ca PR:PHONE 6048753121 #STUDY ST:STUDY_TITLE Metabolomics analysis of kidney, brain, liver, and plasma from Aldh7a1-/- and ST:STUDY_TITLE Aldh7a1+/+ mice. ST:STUDY_SUMMARY Metabolite analysis of kidney, brain, liver, and plasma isolated from Aldh7a1+/+ ST:STUDY_SUMMARY and Aldh7a1-/- (n=3/each) fed diets consisting of 0.9% w/w lysine and 18 ppm ST:STUDY_SUMMARY pyridoxine. Tissues were cryo-homogenized using a liquid nitrogen cooled mortar ST:STUDY_SUMMARY and pestle into a fine powder and approximately 25-50 mg of each tissue was ST:STUDY_SUMMARY transferred to a pre-weighed homogenization tube to which ~20 2.3 mm zirconia ST:STUDY_SUMMARY beads and 1 mL of 80% ice cold methanol were added. Tissues were homogenized ST:STUDY_SUMMARY using a bead mill and cleared by centrifugation at 4C, where each of the 3-4 ST:STUDY_SUMMARY cycles consisted of a 60 second homogenization at 6 m/s followed by a 30 second ST:STUDY_SUMMARY pause. A volume equivalent to 25 mg of tissue extract was transferred to a new ST:STUDY_SUMMARY tube, and 250 ul of 80% methanol containing 1 ul of stable isotope-labeled ST:STUDY_SUMMARY internal amino acid standard mix was added. Metabolites were concentrated using ST:STUDY_SUMMARY a SpeedVac until dry. For plasma metabolite analysis, 10 µl of plasma was added ST:STUDY_SUMMARY to 250 µl of 80% methanol containing 1 µl of stable isotope-labeled internal ST:STUDY_SUMMARY amino acid standard mix, vortexed at 4C for 10 minutes, and centrifuged. 0.9 ml ST:STUDY_SUMMARY of supernatant was transferred to a new tube and concentrated using a SpeedVac ST:STUDY_SUMMARY until dry. Metabolites were reconstituted into 25-50 µl of water, vortexed, ST:STUDY_SUMMARY centrifuged, and transferred to vials for analysis by LCMS. LCMS was performed ST:STUDY_SUMMARY using a ZIC-pHILIC LC column coupled to a Vanquish LC and a flow gradient ST:STUDY_SUMMARY consisting of 10 mM ammonium carbonate in water and pure acetonitrile. The LC ST:STUDY_SUMMARY was coupled to an Exploris 240 mass spectrometer operated in a polarity ST:STUDY_SUMMARY switching data-dependent Top 5 mode. Full MS scan parameters for both positive ST:STUDY_SUMMARY and negative mode were set to 67-1000 m/z at a resolution of 120k and ddMS2 were ST:STUDY_SUMMARY collected at a resolution of 30k. Data files are labeled with brain, liver, ST:STUDY_SUMMARY kidney, and plasma followed by a number. The number represents a mouse. Samples ST:STUDY_SUMMARY 1-3 are from Aldh7a1-/- mice and samples 4-6 are from Aldh7a1+/+ mice. ST:INSTITUTE University of British Columbia ST:DEPARTMENT Biochemistry & Molecular Biology ST:LABORATORY Parker laboratory ST:LAST_NAME Parker ST:FIRST_NAME Seth ST:ADDRESS 950 W 28th Ave, Vancouver, British Columbia, V6H 0B3, Canada ST:EMAIL seth.parker@bcchr.ca ST:PHONE 6048753121 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE 15-17 week old mice. SU:GENDER Male and female SU:ANIMAL_FEED 0.9% w/w lysine, 18 ppm pyridoxine (standard diets) #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 - Brain_1 Genotype:Aldh7a1-/- | Sample source:Brain Sex=F; Age (weeks)=17.2; RAW_FILE_NAME(Raw file name)=Brain_1.RAW SUBJECT_SAMPLE_FACTORS - Brain_2 Genotype:Aldh7a1-/- | Sample source:Brain Sex=F; Age (weeks)=16.5; RAW_FILE_NAME(Raw file name)=Brain_2.RAW SUBJECT_SAMPLE_FACTORS - Brain_3 Genotype:Aldh7a1-/- | Sample source:Brain Sex=M; Age (weeks)=15.7; RAW_FILE_NAME(Raw file name)=Brain_3.RAW SUBJECT_SAMPLE_FACTORS - Brain_4 Genotype:Aldh7a1+/+ | Sample source:Brain Sex=M; Age (weeks)=15.7; RAW_FILE_NAME(Raw file name)=Brain_4.RAW SUBJECT_SAMPLE_FACTORS - Brain_5 Genotype:Aldh7a1+/+ | Sample source:Brain Sex=M; Age (weeks)=15.4; RAW_FILE_NAME(Raw file name)=Brain_5.RAW SUBJECT_SAMPLE_FACTORS - Brain_6 Genotype:Aldh7a1+/+ | Sample source:Brain Sex=M; Age (weeks)=14.8; RAW_FILE_NAME(Raw file name)=Brain_6.RAW SUBJECT_SAMPLE_FACTORS - Kidney_1 Genotype:Aldh7a1-/- | Sample source:Kidney Sex=F; Age (weeks)=17.2; RAW_FILE_NAME(Raw file name)=Kidney_1.RAW SUBJECT_SAMPLE_FACTORS - Kidney_2 Genotype:Aldh7a1-/- | Sample source:Kidney Sex=F; Age (weeks)=16.5; RAW_FILE_NAME(Raw file name)=Kidney_2.RAW SUBJECT_SAMPLE_FACTORS - Kidney_3 Genotype:Aldh7a1-/- | Sample source:Kidney Sex=M; Age (weeks)=15.7; RAW_FILE_NAME(Raw file name)=Kidney_3.RAW SUBJECT_SAMPLE_FACTORS - Kidney_4 Genotype:Aldh7a1+/+ | Sample source:Kidney Sex=M; Age (weeks)=15.7; RAW_FILE_NAME(Raw file name)=Kidney_4.RAW SUBJECT_SAMPLE_FACTORS - Kidney_5 Genotype:Aldh7a1+/+ | Sample source:Kidney Sex=M; Age (weeks)=15.4; RAW_FILE_NAME(Raw file name)=Kidney_5.RAW SUBJECT_SAMPLE_FACTORS - Kidney_6 Genotype:Aldh7a1+/+ | Sample source:Kidney Sex=M; Age (weeks)=14.8; RAW_FILE_NAME(Raw file name)=Kidney_6.RAW SUBJECT_SAMPLE_FACTORS - Liver_1 Genotype:Aldh7a1-/- | Sample source:Liver Sex=F; Age (weeks)=17.2; RAW_FILE_NAME(Raw file name)=Liver_1.RAW SUBJECT_SAMPLE_FACTORS - Liver_2 Genotype:Aldh7a1-/- | Sample source:Liver Sex=F; Age (weeks)=16.5; RAW_FILE_NAME(Raw file name)=Liver_2.RAW SUBJECT_SAMPLE_FACTORS - Liver_3 Genotype:Aldh7a1-/- | Sample source:Liver Sex=M; Age (weeks)=15.7; RAW_FILE_NAME(Raw file name)=Liver_3.RAW SUBJECT_SAMPLE_FACTORS - Liver_4 Genotype:Aldh7a1+/+ | Sample source:Liver Sex=M; Age (weeks)=15.7; RAW_FILE_NAME(Raw file name)=Liver_4.RAW SUBJECT_SAMPLE_FACTORS - Liver_5 Genotype:Aldh7a1+/+ | Sample source:Liver Sex=M; Age (weeks)=15.4; RAW_FILE_NAME(Raw file name)=Liver_5.RAW SUBJECT_SAMPLE_FACTORS - Liver_6 Genotype:Aldh7a1+/+ | Sample source:Liver Sex=M; Age (weeks)=14.8; RAW_FILE_NAME(Raw file name)=Liver_6.RAW SUBJECT_SAMPLE_FACTORS - Plasma_1 Genotype:Aldh7a1-/- | Sample source:Plasma Sex=F; Age (weeks)=17.2; RAW_FILE_NAME(Raw file name)=Plasma_1.RAW SUBJECT_SAMPLE_FACTORS - Plasma_2 Genotype:Aldh7a1-/- | Sample source:Plasma Sex=F; Age (weeks)=16.5; RAW_FILE_NAME(Raw file name)=Plasma_2.RAW SUBJECT_SAMPLE_FACTORS - Plasma_3 Genotype:Aldh7a1-/- | Sample source:Plasma Sex=M; Age (weeks)=15.7; RAW_FILE_NAME(Raw file name)=Plasma_3.RAW SUBJECT_SAMPLE_FACTORS - Plasma_4 Genotype:Aldh7a1+/+ | Sample source:Plasma Sex=M; Age (weeks)=15.7; RAW_FILE_NAME(Raw file name)=Plasma_4.RAW SUBJECT_SAMPLE_FACTORS - Plasma_5 Genotype:Aldh7a1+/+ | Sample source:Plasma Sex=M; Age (weeks)=15.4; RAW_FILE_NAME(Raw file name)=Plasma_5.RAW SUBJECT_SAMPLE_FACTORS - Plasma_6 Genotype:Aldh7a1+/+ | Sample source:Plasma Sex=M; Age (weeks)=14.8; RAW_FILE_NAME(Raw file name)=Plasma_6.RAW #COLLECTION CO:COLLECTION_SUMMARY Liver, brain, or plasma samples collected from mice were snap frozen in liquid CO:COLLECTION_SUMMARY nitrogen and ground to a fine powder using a liquid nitrogen cooled mortar and CO:COLLECTION_SUMMARY pestle. Metabolites from 25 mg of tissues were extracted using a bead mill and 1 CO:COLLECTION_SUMMARY mL of 80% methanol containing internal isotopic standards. 10 ul of plasma was CO:COLLECTION_SUMMARY added to 250 ul of 80% methanol containing internal isotopic standards. All CO:COLLECTION_SUMMARY samples were analyzed using LCMS. CO:SAMPLE_TYPE Tissue or Plasma #TREATMENT TR:TREATMENT_SUMMARY No treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Dried samples were reconstituted in 50 µL of HPLC-grade water. Samples were SP:SAMPLEPREP_SUMMARY vortexed for ~10 minutes, then centrifuged at 21,000 x g for 15 min at 4°C. 40 SP:SAMPLEPREP_SUMMARY microliters were transferred to LC vials containing glass inserts for analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water, 10 mM Ammonium Carbonate, pH 9.0 CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 80-20%B (0-30 min), 20-20%B (30-40 minute), and 20-80%B (40-40.5 minute); the LC CH:FLOW_GRADIENT column was re-equilibrated using 80-80%B from 40.5-52 minute before subsequent CH:FLOW_GRADIENT injections CH:FLOW_RATE 100 uL/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The LC was coupled to a Thermo Scientific Exploris 240 mass spectrometer MS:MS_COMMENTS operating in heated electrospray ionization mode (HESI) for analysis. The MS:MS_COMMENTS following parameters were set for HESI: spray voltage 3.4 kV (positive) and 2 kV MS:MS_COMMENTS (negative), static spray voltage, sheath gas 25, aux gas 5, sweep gas 0.5, ion MS:MS_COMMENTS transfer tube temperature 320oC, and vaporizer temperature 75oC. The global MS:MS_COMMENTS parameters included an expected peak width of 20 seconds, mild trapping, and a MS:MS_COMMENTS default charge state of 1. A 40-min polarity switching data-dependent Top 5 MS:MS_COMMENTS method was used for positive mode and a data-dependent Top 3 method was used for MS:MS_COMMENTS negative mode. Full MS scan parameters for both positive and negative modes were MS:MS_COMMENTS set as follows: scan range 67-1000 m/z collected in profile mode, Orbitrap MS:MS_COMMENTS resolution 120,000, RF lens 70%, AGC target of 300%, and maximum injection time MS:MS_COMMENTS set to automatic. ddMS2 for positive mode were collected in centroid mode at an MS:MS_COMMENTS Orbitrap resolution of 30,000, isolation window of 1.5 m/z, an AGC target set to MS:MS_COMMENTS standard, a maximum injection time set to automatic, and a normalized collision MS:MS_COMMENTS energy set to 10%, 30%, and 80%. ddMS2 for negative mode were collected in MS:MS_COMMENTS centroid mode at an Orbitrap resolution of 30,000, isolation window of 2 m/z, an MS:MS_COMMENTS AGC target set to standard, a maximum injection time set to automatic, and a MS:MS_COMMENTS normalized collision energy set to 30%. For both positive and negative ddMS2, we MS:MS_COMMENTS applied an intensity threshold of 5e4 and a dynamic exclusion of 5 ppm for 10 MS:MS_COMMENTS seconds, excluding isotopes. A targeted selected ion monitoring (tSIM) scan was MS:MS_COMMENTS also included for pipecolate and P6C/P2C, and the retention time ranges were MS:MS_COMMENTS based on elution of authentic standards (pipecolate) or from positive samples MS:MS_COMMENTS (Aldh7a1-deficient tissues). The tSIM scan for pipecolate was collected from MS:MS_COMMENTS 8-12 minutes in negative mode at an isolation window of 4 m/z (for metabolomics) MS:MS_COMMENTS or 18 m/z (for isotope-tracing experiments, to include m/z shifts), an Orbitrap MS:MS_COMMENTS resolution of 120,000, a RF lens at 70%, an automatic maximum injection time, MS:MS_COMMENTS and collected in profile mode. The tSIM scan for P6C/P2C was collected from 6-10 MS:MS_COMMENTS minutes in positive mode at an isolation window of 4 m/z (for metabolomics) or MS:MS_COMMENTS 18 m/z (for isotope-tracing experiments, to include m/z shifts), an Orbitrap MS:MS_COMMENTS resolution of 120,000, a RF lens at 70%, an automatic maximum injection time, MS:MS_COMMENTS and collected in profile mode. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Ion counts MS_METABOLITE_DATA_START Samples Plasma_1 Plasma_2 Plasma_3 Plasma_4 Plasma_5 Plasma_6 Liver_1 Liver_2 Liver_3 Liver_4 Liver_5 Liver_6 Brain_1 Brain_2 Brain_3 Brain_4 Brain_5 Brain_6 Kidney_1 Kidney_2 Kidney_3 Kidney_4 Kidney_5 Kidney_6 Factors Genotype:Aldh7a1-/- | Sample source:Plasma Genotype:Aldh7a1-/- | Sample source:Plasma Genotype:Aldh7a1-/- | Sample source:Plasma Genotype:Aldh7a1+/+ | Sample source:Plasma Genotype:Aldh7a1+/+ | Sample source:Plasma Genotype:Aldh7a1+/+ | Sample source:Plasma Genotype:Aldh7a1-/- | Sample source:Liver Genotype:Aldh7a1-/- | Sample source:Liver Genotype:Aldh7a1-/- | Sample source:Liver Genotype:Aldh7a1+/+ | Sample source:Liver Genotype:Aldh7a1+/+ | Sample source:Liver Genotype:Aldh7a1+/+ | Sample source:Liver Genotype:Aldh7a1-/- | Sample source:Brain Genotype:Aldh7a1-/- | Sample source:Brain Genotype:Aldh7a1-/- | Sample source:Brain Genotype:Aldh7a1+/+ | Sample source:Brain Genotype:Aldh7a1+/+ | Sample source:Brain Genotype:Aldh7a1+/+ | Sample source:Brain Genotype:Aldh7a1-/- | Sample source:Kidney Genotype:Aldh7a1-/- | Sample source:Kidney Genotype:Aldh7a1-/- | Sample source:Kidney Genotype:Aldh7a1+/+ | Sample source:Kidney Genotype:Aldh7a1+/+ | Sample source:Kidney Genotype:Aldh7a1+/+ | Sample source:Kidney 10-HYDROXYDECANOATE 1905326.864 2128728.499 2006610.42 4675849.182 1832731.985 2264075.87 1106433.401 2044769.887 2187335.654 2917335.105 2156134.2 1477591.686 1329848.548 2199837.109 1371462.721 1740196.992 1242757.937 1538621.4 2462117.854 3466226.793 1017678.623 4083877.676 2889154.382 3848595.119 1-METHYLADENOSINE 7836636.013 6390881.359 4468701.06 7189066.794 3608494.12 4675990.654 22849418.08 17395978.92 32170555.08 39052884.73 21007602.89 28785530.83 92213063 88860480.6 77868567.08 94593014.24 91513721.07 92236954.03 62920854.29 41511555.82 83528193.7 77823536.03 92024748.49 103674030.4 1-METHYL-L-HISTIDINE 2311054.607 2051084.467 2968953.321 3528911.653 2677609.613 2609172.629 2296630.381 3308598.848 4229489.242 3942502.142 5465624.365 4845845.185 2510034.783 1893625.108 3073611.9 2463237.932 3924066.247 5031346.306 9205634.195 13280532.33 14221894.29 19291860.29 21172227.54 17952567.71 1-METHYLNICOTINAMIDE_NF 4217823.635 4554702.082 6850488.213 5867023.497 3393925.199 3139717.835 48371947.68 58283490.06 20937319.47 16685644.02 14313146.71 17709794.62 9052359.823 18937267.41 13330820.15 16291016.62 13389013.29 13853299.94 76200004.61 81156202 125891903 87529946.64 113367258.2 111708641.4 2,3-DIHYDROXYBENZOATE 8056914.943 11031576.91 6413800.415 5756089.585 3587619.232 1956557.117 4046693.56 5016745.846 4032817.272 3005438.799 3104817.443 1748467.952 399388.346 1167861.918 857388.1908 1412678.176 1100381.057 986857.4764 5457908.427 7567716.09 2041023.301 3862602.042 3613393.028 2986080.1 2,3-DIPHOSPHO-D-GLYCERIC ACID 0 0 0 0 0 0 10288.61485 21613.5442 52661.84338 53238.14993 38893.95566 43073.78523 6008.18 8916.076208 8592.679041 8140.698625 6606.316801 10470.9904 17931.34645 25890.73576 14851.03254 20683.96857 37778.5883 59736.77582 2-AMINOISOBUTYRATE 173898.0255 184255.6036 285475.8421 186363.4498 217281.7546 179892.495 5282045.777 5563609.88 5131284.737 3871468.792 4531457.415 3970671.109 1367226.478 1387192.982 1415467.366 2004620.026 1474466.645 1651033.056 2219163.623 3533727.655 1891610.288 2245436.626 2170425.352 2054996.965 2-HYDROXYGLUTARIC ACID 23043613.52 21786639.84 24944428.35 26038718.96 17549452.85 12762717.61 84507600.64 110795377.6 86252614.23 100856523.5 95607504.22 68583212.05 254514560.9 260970137.4 229076929.3 242050540.7 227724659.8 241605301.9 139313556.8 176114142.6 155377862.7 216260765.8 213739242.5 217935985.1 2-HYDROXYPHENYLACETATE / GUAIACOL / MANDELATE 1615910.833 1664823.911 1898225.045 2430634.322 1579214.555 1523283.626 2999378.754 4089228.995 4472135.758 4177057.319 5484333.911 3394800.108 2116518.255 5636935.837 3931445.907 6554360.387 5192283.867 6164886.978 6503434.378 7281574.39 3993146.951 7310060.739 7079712.346 6551594.216 2-OPP_2 3218888.097 2423707.459 3929161.889 1.00E+05 77104.55835 1.00E+05 15416912.13 25375899.79 10888617.66 152462.8006 203103.486 216871.6932 3061383.567 1990927.546 2138021.32 51246.67835 25356.37266 88706.70804 5163360.518 9214285.513 4933330.475 541730.6916 899315.0298 942069.6538 2-OXOADIPIC ACID 278959.7562 481243.0269 288944.275 387935.3397 282699.5423 257253.5893 87261.38403 118184.5415 53210.0244 63212.55946 97196.3163 57956.98 0 0 0 0 0 0 141587.4473 152747.4201 90514.28353 112561.8261 200270.5405 47984.63111 2-PHOSPHOGLYCERATE 25628.99317 31480.21829 72135.69174 37868.53258 20296.42973 17947.0736 2680621.325 2715746.772 2490518.401 2871899.993 3984475.075 4203793.48 524663.244 595627.8023 659628.0409 831810.0058 675863.0509 732405.8674 1460065.753 1788961.524 1082980.052 1269082.729 1548905.649 2009194.131 2-QUINOLINECARBOXYLATE 1904214.466 2274653.602 1101234.381 1006935.3 672086.9149 546747.0342 1138441.656 1542936.93 668333.5675 350433.0893 357452.7047 544686.9775 102585.7818 56418.20303 0 0 0 0 3378188.02 3978727.093 2388926.592 1526773.278 4734347.719 1010864.216 3-(2-HYDROXYPHENYL)PROPANOATE 2619673.84 2221085.032 1810155.756 2032128.634 1977149.919 869349.1079 5352884.574 4748182.354 3105380.464 3392845.412 3876492.451 4174421.181 1449082.601 2241600.222 1781162.258 2647400.162 2459860.141 2401573.623 7008471.987 6277052.696 2171533.668 3107911.991 3866442.323 2634236.502 3,4-DIHYDROXYPHENYLACETATE 23692.09587 30350.92216 15853.37163 17920.07927 13711.01004 10203.76745 53788.51605 49637.40558 24358.01379 22373.33562 20204.53595 14623.75767 12626.6166 12741.34053 10591.20638 8401.641251 10405.32773 8047.055801 286815.0138 444018.8389 165960.1976 166375.0799 150907.1936 116694.4688 3-HYDROXYMETHYLGLUTARATE 2415763.726 2004414.693 3092150.379 2138395.035 2268361.47 2485724.26 3364334.618 3667864.01 2895194.087 2711297.821 1884332.698 2634714.865 2925892.394 2891546.044 2591893.824 2819635.587 2918749.796 2820367.706 2106186.712 2775703.242 1595087.059 1257524.08 1892248.097 1192355.207 3-METHYL-2-OXOBUTYRATE 724095.5321 539005.7976 936182.3153 1104968.372 908595.0622 825835.7726 28369.38143 42543.36937 33735.5097 57180.88352 37048.5135 39433.22582 8230.742586 11381.97706 7031.168868 16992.23614 10973.08533 14359.88411 255438.6024 139723.2744 48559.59991 122151.2859 100304.9067 143792.618 3-METHYL-L-HISTIDINE 2307481.458 2048477.494 2959131.305 3520002.025 2670625.426 2602903.137 2291235.987 3308575.56 4222531.747 3937261.234 5465937.264 4844673.655 2510034.783 1893625.108 3073611.9 2464139.36 3924066.247 5031346.306 9205634.195 13285503.95 14221894.29 19293300.97 21174864.03 17960120.3 3-PHOSPHOGLYCERATE 25376.20441 31264.77531 71608.92268 37478.82158 20094.70374 17764.0397 2674116.506 2708949.504 2486728.005 2863773.382 3974783.373 4194987.196 521372.8791 592549.1251 655468.0898 828563.0366 672172.2152 729445.9645 1456848.801 1784741.883 1079505.011 1265010.427 1545825.366 2004246.704 3-UREIDOPROPIONIC ACID 36556661.21 28816254.68 13459519.28 37139694.84 29142474.73 15288212.54 37750612.29 29298906.75 37234202.94 111053027.5 66301662.59 36587472.89 1706873.593 1920484.915 1409823.208 3452257.015 2551601.244 1654108.811 171152678 101689453.1 96325166.86 147559055.3 205220188.7 108483832.9 4-ACETAMIDOBUTANOATE 0 0 0 0 0 0 0 0 0 0 0 0 32352811.1 23749129.11 28189474.17 26113360.77 29882947.79 28094508.99 19165774.1 24594484.38 15111521.68 22602286.7 27773020.85 25715451.68 4-GUANIDINOBUTANOATE 4250438.653 11219551.44 9700106.7 13882652.38 4451305.963 2150992.499 253066247.7 666727137 648348957.1 719728431.6 294180020.2 107490617.7 58823275.82 54623242.94 57947680.1 48058014.95 39941163.59 39460843.18 73231642.55 120806338.1 137846550.8 135419325.4 94409563.54 46671033.67 4-HYDROXY-L-PROLINE 0 0 0 0 0 0 0 0 0 0 0 0 265882999 249481789.4 248498293.6 253594767.1 255377119.2 258106037.5 0 0 0 0 0 0 4-IMIDAZOLEACETATE 913282.5684 1305261.143 1644469.942 1488242.821 1199244.168 752942.6774 3502873.209 2901153.616 4077645.421 2862588.647 5116167.801 5091254.929 1026248.685 1864866.206 1447209.546 1340596.472 1466524.056 1221443.07 4124804.484 5505280.558 5994269.328 4679335.461 6855444.324 2993939.91 4-PYRIDOXATE 2519800.496 3714840.178 2907374.664 3560220.415 1482423.962 1991559.662 3564616.388 5987827.646 4122308.765 4892333.051 1959041.747 3412569.297 1425507.922 1279147.666 398608.3055 1617717.167 1958242.404 1459052.178 10675762.86 13110056.43 15830811.93 17397194.38 13901126.42 17811543.37 5-HYDROXYLYSINE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1986099.5 2984903.049 2333893.418 2991425.527 3016447.541 3003021.198 6-OXO-PIPECOLATE 229309.835 315426.9332 458607.436 17727.02615 23053.99369 19862.04025 7.69E+05 6.25E+05 1.10E+06 0.00E+00 4.15E+05 0.00E+00 129674.1199 186570.8349 164559.6416 124280.7799 116214.8233 0 1083289.331 1194281.605 2383521.501 0 0 0 6-PHOSPHOGLUCONATE 0 0 0 0 0 0 1274467.531 1252882.924 1060670.882 735549.6453 733071.2473 922173.7643 476135.527 643424.7574 708372.1542 685301.6821 654819.7245 744686.7604 167925.0665 273806.9075 146809.6074 148368.0163 252912.3831 250361.4702 ACETYLCHOLINE_NF 0 0 0 0 0 0 1495160.91 1505483.189 2046084.041 1730280.935 1162971.894 1553024.574 204491076.4 348590287.4 566897079.2 306955978.3 635398288.5 522450155.7 9486664.609 14590094.84 5916364.546 6897942.56 5423622.361 9288422.206 ADENINE 0 0 0 0 0 0 274220689.4 336746321.7 293391400 193458273.2 147121255.3 148598145 1044877693 830109706.8 723019197.9 722921051.8 861906372.5 780626166 636722479.5 717921379.5 337452282.7 403487173.4 414395434.9 512061897.5 ADENOSINE DIPHOSPHATE RIBOSE_NF 0 0 0 0 0 0 316456543.9 340924254.6 84603068.52 43035954.39 38318927.02 50956207.12 65067506.06 60626217.04 32464128.69 49085890.93 19414032.47 22371033.33 102764170.5 90692582.37 38869671.08 49516300.27 41948804.35 44529440.3 ADENOSINE_NF 0 0 0 0 0 0 4517392058 4538663211 3232244184 3256640602 2012996330 3118712992 5047534789 4479605136 4641858814 5407222901 5806980223 6005799877 3805193241 6026839952 3886524858 4175092694 4884473942 5931837422 ADP / dGDP 0 0 0 0 0 0 1113471312 1425373060 1351240151 1078639519 949127307.2 993216902.3 435596972.1 368370107.8 493323261.4 359758106.8 356038550.2 459232109.7 223921238 425593534.5 382785917.9 389605492.9 454987823.9 504830055.3 AICAR 0 0 0 0 0 0 2058038.63 1807602.043 2031787.297 2542871.87 2113300.123 4372492.409 2173988.537 1730987.072 1427964.453 1513914.8 1894165.822 1716651.42 4118481.406 5451893.231 6802929.82 4297271.051 5120625.771 10609671.37 ALANINE / SARCOSINE 768244243.4 706196959.5 497935360.4 615381722.7 601506857.9 514241777 2752330384 3046196667 2166498809 1684939631 2131567160 2018389036 311892303.8 314769741.5 309362938 321608230.7 331596809.4 323570801.1 404250965.5 452034602.5 290408099.1 447766464.9 515692943.1 454425154.7 ALLANTOIN 19964946.35 14415434.13 24933681.66 16038825.03 17199641.23 16820409.94 62263274.59 37386489.28 47624617.86 36829935.8 44804575.92 48266043.85 2745735.2 2489347.104 3314764.031 3638521.733 3451475.642 3276246.366 47439447.3 39704980.04 37945370.01 29655617.37 38728666.14 44828881.56 ALPHA-HYDROXYISOBUTYRATE 17874456.51 26292121.16 23191662.07 29831865.62 20420352.58 24287770.96 89237614.09 156253159 70888213.8 90018627.07 62574971.16 84284638.19 12122956.83 13408528.22 16861604.47 19497328.09 20087644.21 21809177.57 20621173.69 33242847.88 37909250.08 38081388.93 58341017.17 55997422.72 ALPHA-KETOGLUTARIC ACID 101974432.2 80151132.12 104107404 92222486.32 61040128.75 43684776.73 8024055.018 8328506.748 23006420.35 9593014.168 16884122.1 8075847.563 5936738.903 8252015.404 6131383.122 7444676.93 5957443.031 8527490.463 14745220.06 8979567.072 12389329.27 27284904.06 21035334.55 15576429.12 AMINOADIPATE 8765861.258 12131554.61 10845490.36 12327795.56 14846792.45 12344573.82 89442279.02 282722175.7 28388057.11 20133885.98 30066691.9 14787804.75 15434893.11 15333362.4 13280857.53 24082081.87 35220881.15 20656948.23 70733492.13 129031891.2 39572222.9 21511636.71 32135088.24 21718519.29 AMP / dGMP 0 0 0 0 0 0 4431589899 4562245508 2155043537 1484704020 1279083751 1478696196 6096878260 5911704170 4776882816 4598176077 5738779555 5475961285 5496684470 5761714391 3676910141 4278930465 4656009368 5666013565 ANSERINE 565082.9902 795190.456 3943416.003 1476949.229 824458.9421 1082720.692 108750.8291 175814.5952 236782.4612 191202.4027 152685.7716 238373.4453 195612.3084 188184.2985 218501.2214 161906.472 168462.1783 251463.8327 882547.7807 1110006.176 1709053.924 946085.6089 1000945.737 1333975.503 ARGININE 538856533.9 432675024.9 609170390.2 383114256.3 477630704.8 338313323.8 54047751.58 59019618.02 53307499.39 124106746.4 132717275.8 82948576.19 1115699628 999274077.7 1043151664 1054373426 1161616522 985786885.4 889372012.5 946503185 601422352.3 855352395.8 983673398.9 963672463.1 ARGININOSUCCINIC ACID 1688693.719 1126462.099 2085062.198 1924616.343 1752697.002 691501.2997 40634787.33 45737915.05 8862787.741 7466520.801 10021206.11 11478686.13 8306539.392 8134491.139 7885111.029 8303141.97 8109325.102 8365554.99 12856844.8 17868176.66 21540512.98 24296655.24 35005666.99 28158694.31 ASCORBATE_NF 93273897.03 108497095.9 83403534.09 104018135.2 106534087.4 103122266.1 2637932013 2337072083 2634978447 2327743739 2560653581 2247038036 5177399497 4753585092 4955428606 4647962420 5502101982 5276157125 328329681 684808928.8 322333662.6 501297098.7 706439865.2 753629954.2 ASPARAGINE 77912183.29 66041998.07 38879404.93 38878212.84 46897340.8 33423209.78 61432541.77 63219194.54 50445242.31 47741337.06 36342146.61 44117569.12 38923208.22 42355654.36 36149524.46 39448216.72 37863440.74 37444338.38 86101488.89 91702057.12 42191299.6 61990909.46 75685393.9 72712291.39 ASPARTATE 3584469.796 3934524.525 4097094.834 9081722.562 3809858.581 3410239.727 275702349.1 225586880.6 215901801.8 195406149.2 150439820.4 163341880.6 1356349870 1230789102 1304173313 1152035194 1202006147 1138681505 417202284.5 699176022.4 241154323.1 393718011.8 426822058.1 464632944.3 ATP / dGTP 0 0 0 0 0 0 100068260.5 158427119.3 520143861.7 419416878.5 451415986.5 418495213 12889623.27 20059321.62 47358050.71 23425867.63 30191710.83 62766260.97 9049197.687 36018766.7 88482632.61 68595214.58 131739321.4 141628035.8 BENZYLAMINE 919767.8174 908469.0188 512408.824 680174.1739 378918.449 246246.2566 736531.7499 829121.8041 454701.3788 640646.8069 343405.1463 278807.4696 0 0 0 0 0 0 11322720.1 11176509.17 9339823.609 7156901.747 7015945.235 3797357.479 BETA-ALANINE 0 0 0 0 0 0 22174546.3 23316373.36 16358649.1 12986836.6 16843212.51 15637387.03 5679948.967 6393147.048 5833194.326 6431131.163 6930585.401 6511614.274 4445563.852 6114653.666 5937410.86 8452530.244 9235518.245 7714099.124 BETA-GLYCEROPHOSPHATE 108645.9149 86894.84434 174186.1595 184546.6742 143371.9108 131439.1679 2579035.879 2484644.907 2001270.976 4515576.066 1774012.947 1840187.664 5015369.302 4595409.179 4542565.25 4401499.399 4300719.358 4069680.736 30096094.36 26745406.51 19349401.24 19183252.72 22569609.32 32252049.34 BETAINE 24017641.65 22849478.85 5275707.122 15169666.79 8606671.957 10564616.52 118253710.1 125839662.9 82671287.07 77501300.44 49839823.2 52309984.1 6082381.458 4488609.723 4358947.814 3954128.388 3218167.813 3772300.185 55848486.12 79080004.1 24713342.08 31942826.35 46805234.75 50494648.05 BILIRUBIN 5138310.646 4051923.423 7720469.913 5596425.197 4697716.234 8774714.147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 BUTYRYL-L-CARNITINE 100505530.6 158835030 65363351.34 296652333.3 51656288.09 50638087.24 5354796105 10140929198 3373466153 6279397385 3648624163 2557902012 1027307238 777214863.3 937549814.6 818252734.2 840485197.2 813339948.9 1180266347 1633486544 1016317062 1018120334 1145529110 1100238291 CARNOSINE 4460978.781 4598770.352 20098885.26 7614288.862 3585495.455 4951553.289 3903069.745 3498427.944 4930872.583 2303275.187 1871193.58 3106462.418 450537094.3 586676426.4 338980145.6 357793466.7 366283617.1 864845230.3 35198483.54 49971788.56 18383955.81 12400833.16 16307522.15 26499600.66 CDP-ETHANOLAMINE 0 0 0 0 0 0 66461644.68 59172760 36624532.31 30374504.12 19873955.02 29950500.03 111479858.7 128170411.7 110664931.7 131980129.9 126872674.6 138057658.7 114854054.3 161128058.7 81003288.59 92472544.24 119167912.9 127211119.5 CHOLINE 237836797 264852614.6 311947128 349544070.7 168224685.6 213719772.7 4159481167 3917824086 3473671076 3298126856 2473516441 3171883704 6517122427 7120546971 4442498479 6146340390 4914292299 5858138982 20582331585 20717316099 8757270453 9946237264 7483410628 7943021446 CIS-ACONITIC ACID 27520050.11 25150432.26 28914150.03 29502013.18 17186242.78 15964984.86 11041663.76 8838890.551 22913534.45 10442154.03 10967203.77 7550975.207 17630029.02 15482303.75 16032001.15 14482119.79 15170790.19 17277952.62 66042190.92 64285450.2 47288551.87 68672468.3 83420086.44 41479905.46 CITICOLINE 0 0 0 0 0 0 60074086.77 90802808.53 50529552.02 47580482.8 24691273.34 40114942.36 186849118 161355920.4 150925511.5 148817888.4 161594834.7 154551731.1 262656066.2 323375830.4 158943301.8 206966955.2 265839229.3 279374354 CITRATE / ISOCITRATE 17467724.11 15397926.56 16212529.69 17890178.06 10541424.03 9244214.277 11698610.28 10888349.35 21325341.93 12312948.74 12063947.63 9394525.987 14750533.67 15216784.66 12203244.8 12369080.42 12647836.06 14381266.29 23244132.53 29199108.95 24558351.84 19497521.58 27231889.06 18183070.79 CITRULLINE 398452463.5 405301056.2 399454827.4 363789867.1 287303506 217599268.2 279915868 396990423.1 229850523.2 206244019.4 299207795.3 263198715.6 70124708.76 42921321.29 65463991.11 48607053.63 49488634.48 41477514.85 162611095.4 194825615 102608428.7 120631135.1 135828124 117656355.1 COENZYME A 0 0 0 0 0 0 30150774.32 38882511.2 44367258.24 32535251.96 30964747.82 41090368.94 0 0 0 0 0 0 0 0 0 0 0 0 CREATINE 3843764397 3735407942 4639541340 3878289814 2978821082 2782027686 3972630003 3277340037 3364842610 2734553548 2759009955 2481750253 25481401111 22300835921 24596971454 22578969158 23828500996 22889892553 5374769213 6366078451 5767820333 5297483725 6135523929 4450024530 CREATININE 239723.9248 224048.8078 300250.8004 261906.6243 191545.1116 195282.7601 227357.6855 201185.8118 358035.7675 183412.5272 205971.7499 205644.9883 1600084.407 1287765.388 1196605.066 989530.346 1168352.663 1065198.923 994761.4457 820596.2906 1511429.121 999441.0609 984078.3396 1413474.853 CYCLIC AMP 1395834.62 1589358.471 772452.4564 1127732.455 888796.366 1419736.986 12331770.36 11259808.18 12027167.49 15600901.38 12666507.98 13188179.2 15459065.27 18593020.31 32343485.74 27756573.06 26941851.55 44017435.37 8372766.859 12097776.55 10703438.21 11542751.46 20504654.1 20751701.9 CYS-GLY 0 0 0 0 0 0 5295325.589 7240702.575 5778437.875 4851895.933 4805887.273 4791419.551 0 0 0 0 0 0 0 0 0 0 0 0 CYSTATHIONINE 903471.7583 1613634.546 4021429.028 1921576.166 1489647.647 1690782.345 46726972.37 85143527.45 20372438.37 34949148.64 45255325.77 17157541.24 99119773.2 50981726.28 79396027.7 39345453.97 63124131.03 48133135.2 3103630.551 5694284.902 14123869.16 14376895.06 20162323.58 20483255.24 CYSTEATE 0 0 0 0 0 0 1500397.783 2012415.703 1117547.187 371300.0548 924457.4879 405908.5674 0 0 0 0 0 0 5332637.285 8170199.333 8196528.124 8120260.602 5898737.301 4900688.841 CYSTINE 39148813.95 28989580.74 28828341.15 37276353.5 28576684.47 27581997.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 CYTIDINE 17302818.4 18315533.95 15828726.52 25032767.93 16842655.13 25076146.07 27583789.55 20038359.65 28202270.64 38675047.8 26001575.65 38363368.29 130543003.4 212992461.7 165638004.5 237472645 223886290.2 252766214.4 22145993.05 37476280.42 24779326.07 40404008.23 59157077.92 77877309.45 CYTIDINE DIPHOSPHATE 0 0 0 0 0 0 180002.8976 316880.7337 1000932.027 851011.4989 699490.598 714083.6848 41877.50294 56329.81531 109497.6927 66709.98013 56621.37959 103320.6397 50442.13706 230264.716 190111.9143 173848.1062 222620.6204 198255.4483 CYTIDINE MONOPHOSPHATE 0 0 0 0 0 0 74550984.42 80585137.31 42082797.04 39467915.59 30076319.49 32265726.73 32219945.83 34124523.92 36821509.97 36511269.88 33549906.52 34033078.18 66610625 75577057.52 34894848.97 41058619.35 45109559.9 41957339.98 CYTIDINE TRIPHOSPHATE 0 0 0 0 0 0 265080.8325 916315.9546 12217377.31 8615328.077 10001179.09 8602390.39 0 112185.8315 282761.0195 72449.9063 179692.5644 391588.7299 0 298624.7458 1251608.34 711194.163 1776559.05 1396587.678 CYTOSINE_iso2 4014399.588 3949206.364 3502600.682 5428718.522 3618747.607 5465512.556 6136733.191 4468353.617 6352123.861 8749220.397 5932409.802 8673893.438 29626663.21 48222270.84 37260511.73 52553414.3 49241473.28 56155194.33 4650262.757 8338704.402 5712528.31 9136070.166 13590207.29 17428133.1 DEHYDROASCORBATE_NF 0 0 0 0 0 0 314453.0564 228072.9677 309436.0806 278320.5169 428616.0684 213852.9668 266268.0217 395947.1082 195041.3399 446220.1965 293985.1969 531321.2819 756890.1669 684744.7881 737618.7115 1359122.001 1126529.704 991632.373 DEOXYADENOSINE 0 0 0 0 0 0 9770262.705 11332853.48 12852394.01 12855817.53 11017085.31 13766346.03 10332881.97 10744840.49 12231422.08 13584294.08 14995352.8 15544479.36 6049974.121 9319118.544 7758080.511 9356498.932 11909256.5 12070702.23 DEOXYCARNITINE 16722662.77 17538080.48 16066715.17 13706148.95 11909877.79 14715610.19 294550584.2 304652750.3 231836002.9 131152812.7 185041150.7 210173818.6 310725372.2 435667633.2 321348368.1 440223029 382884945.9 444976947.2 345392163.2 430546827.1 165818992.4 177001599.5 282611165.3 334048574.7 DEOXYURIDINE 5804080.396 5797567.488 3748747.178 5050035.068 4320474.183 4198892.706 6133234.347 5428325.746 2032228.596 3232673.446 3240053.511 3309164.31 6615137.156 6473774.876 5362378.208 5910164.856 6831798.778 5867649.928 5133400.037 7403635.166 3779829.364 5426139.779 7759471.745 8345074.622 D-GLUCOSE 457922959.5 364688724.5 658586397.9 423872736.6 437247145.2 484702146.9 704357512 730341261.7 600051945.1 552333994.7 363261477.1 545481596.9 7077102.005 4230825.538 3905266.828 969729.1821 3045662.524 2604160.449 63429216.31 61551361.41 109148811.2 71824133.78 129851244 119256726.3 DIAMINOPIMELATE_NF 305140.4046 409277.2023 921209.2433 583177.2512 347347.249 257394.0126 730271.3483 802208.4138 1054344.372 1123815.255 730787.6194 1133227.988 478342.8754 349246.0204 499767.4259 664322.6284 622218.7813 456142.058 16399455.8 18614291.59 43626876.85 55371571.32 36039175.47 49126240.81 DIETHANOLAMINE 1087009.12 1712840.213 575300.9148 686737.9845 694076.0627 668619.3493 6296126.72 6013166.21 6144383.351 5039924.971 4712526.405 6451206.751 6723369.065 2748332.757 3181831.609 3967128.591 4041241.252 2693915.445 3495130.348 4697935.498 3732139.251 7391643.732 5662946.042 5292123.513 DIHYDROBIOPTERIN 67275.76404 62233.6806 56427.91396 91258.44459 54242.95537 49070.60882 837017.7964 919156.8221 752839.3009 1161355.843 1229612.67 1336226.572 60803.57345 90739.52319 59433.35954 93868.30275 106806.7943 127279.1778 290092.7039 279542.2136 255463.9769 383351.3457 458780.1406 635366.7036 DIHYDROXYACETONE PHOSPHATE 3050.141358 6638.823323 18158.35361 19384.08635 7472.130054 5027.589201 277876.0549 244657.2023 137724.5324 178091.9049 240466.8621 172737.607 102655.1829 64323.28426 42718.1601 74648.6852 108964.9034 79874.9401 74160.30723 94305.4856 52078.43207 77864.86114 70005.37109 86699.86067 D-RIBOSE 5-PHOSPHATE 2140594.169 5563508.727 10281456.61 8067075.768 3279939.292 4116914.642 288027267.3 307939878.7 165779434.2 260503368.8 297716915 403749106.3 176065793.6 150121425.3 128820759.7 125706475.7 136508254.2 124444137.9 121012949.6 105826806.7 75603681.32 92646646.32 110998685.1 110645188.7 DTDP-D-GLUCOSE 0 0 0 0 0 0 1349784.404 1311735.88 1359004.393 1217751.617 1031898.702 1386134.04 241413.7014 269712.5159 242483.6916 226088.6308 264335.8947 228601.3834 635971.7135 1037998.847 432347.0508 541166.6975 648531.6896 679947.4744 ETHYL 3-UREIDOPROPIONATE 0 0 0 0 0 0 39652804.32 34468265.04 26075034.78 26091090.28 35127097.72 55214430.39 5183181.473 8625066.732 6624396.288 9410804.4 6158961.243 16253544.71 25192826.06 51433639.37 17393197.01 22253835.59 40345991.92 39240415.53 ETHYLMALONATE 83184.83519 54440.45508 76928.11877 86420.27707 48329.06167 52420.98888 198740.5637 518815.0992 152936.7876 327284.4532 130308.7909 175209.4915 84970.48369 91212.88236 90422.91599 84777.77065 99926.81238 83768.53644 346323.4002 236983.1766 190632.6573 196430.7214 237709.3954 231527.6382 FRUCTOSE 6-PHOSPHATE 79836.34731 136953.1713 113710.9287 111735.4416 66138.19841 74550.94991 23910441.7 22349791.06 19095984.76 13416195.73 17977853.53 20096972.85 2425156.695 3142194.976 2424389.265 4288372.62 3011467.367 2984747.213 5087532.966 7289918.318 5515436.719 4393537.851 6310226.11 5721043.916 FRUCTOSE BISPHOSPHATE 0 0 0 0 0 0 139637.6172 227357.1673 161107.9774 272332.6918 561013.1367 275653.1757 2128868.496 5326473.887 4878412.461 7676224.98 4437372.265 7041416.686 223474.8427 326431.5709 44835.78426 201736.6867 272105.6871 267319.8213 FUMARATE 20986666.96 15161779.74 14062401.68 17388111.05 15393099.86 7327457.862 65655935.93 56327272.12 67818358.71 50777369.15 38098262.93 29528972.17 40985312.38 40579871.43 41777250.07 42694676.01 39810807.48 47672297.22 29342371.22 49176593.76 36712314.04 43962833.43 58892102.77 45107366.1 GALACTITOL 5674524.202 5001254.086 10195931.66 5969100.027 5224676.826 5373248.491 14634599.23 13714630.33 8306676.526 8578038.391 5986794.312 7814592.438 31607491.87 28835806 35786464.33 39765388.12 40761199.19 35004201.54 2158935720 847287598.1 90341527.52 297676111.5 360954173.7 2746917767 GAMMA-AMINOBUTYRATE 0 0 0 0 0 0 203463963.3 261107080.6 177251089 110824722.1 154654598.9 78955629.12 8345276715 8807634031 7526457748 8724955772 8934135566 9271841906 179949243.9 186808470.8 293985374.7 199324944.6 227872138 178982271.3 GDP-MANNOSE 0 0 0 0 0 0 22460240.27 28967034.59 24232182.22 20160795.91 15861590.3 24477971.73 26359792.05 29395876.46 18463600.92 23536367.59 22524852.33 25515720.4 7920627.3 13144749.12 6069152.043 7693891.365 11925892.91 12331679.27 GLUCARATE / GALACTARATE 2556319.564 4359225.87 3785799.58 3361501.964 2219617.82 1368803.316 4845203.008 6323742.666 7705350.972 7239220.573 7611868.709 7834896.145 0 0 0 0 0 0 8562603.644 13994109.41 22749557.83 19489911.56 19936257.75 14990341.24 GLUCONATE / GLUCONOLACTONE 802789.1683 833745.7688 1161702.336 1316233.141 1035484.944 986141.8601 7998810.766 9562242.535 7069543.484 7035829.035 6803099.503 7204918.793 598533.1431 535600.4492 553522.5428 529554.2148 577359.0372 539260.7702 4723622.234 5513931.297 3588381.367 4504889.463 4442752.651 2967498.041 GLUCOSAMINATE_NF 0 0 0 0 0 0 802395.0662 844189.368 99876.44684 186667.5472 204941.1263 138286.0912 150091.4551 138800.9324 163126.0896 182031.933 158804.7521 147881.1936 520396.1279 800795.101 469627.2732 340381.6783 489399.724 340550.3501 GLUCOSAMINE 338078.5675 278034.0797 549721.1162 309273.8843 391056.9973 353039.976 1017952.914 991239.0761 1434523.987 1625365.343 1521327.954 1946149.442 0 0 0 0 0 0 290343.7502 311380.2048 485469.0297 344849.9926 748331.1822 537155.4556 GLUCOSE 6-PHOSPHATE 4707916.407 8787752.536 7441376.167 7366193.826 4267266.644 4749881.637 534954706.5 573109781.9 871356214.3 473256239.7 695498790.9 758394894.8 138604512.3 185332795.8 206611278.3 195122832.7 207401561.3 204770719.1 80736994.71 108469937.9 86679077.76 99312586.25 148235675.3 147598301.4 GLUTAMATE 23753828.35 22575636.47 28457744.53 52697660.22 26231591.11 23166721.83 490176411.5 536849428.6 700664721.6 346328678.4 345458498.7 225368119.8 1610700941 1835225859 1556091597 1875572631 1748610049 1726100144 787191821.3 923815485.9 658382899.4 823254535.6 693302971.8 546041477.8 GLUTAMINE 1543878604 1429768732 1795710327 1734596891 1663304914 1491440580 5551586943 4203835228 5146062983 6080328524 6266888936 6505587025 5929306496 6033444817 6257268198 6632367195 6772439857 6716648149 1397182521 1344001792 2025810145 2111622870 2672312117 2302723674 GLUTARYLCARNITINE 0 0 0 0 0 0 428898145.6 531804728.8 292696286 321543632.6 282968332 468933055.4 1.32E+07 1.51E+07 1.27E+07 1.05E+08 1.18E+08 1.20E+08 475029572.4 637970104.6 319842364.8 325304545.2 429404886.1 397231493.6 GLUTATHIONE OXIDIZED 1939447.796 3003396.021 4929985.369 4522799.474 1978534.379 1868432.381 1211194223 1458882298 1287855955 1529797229 1417635385 1030091818 430816338.6 454514023 381698073.4 364009815.9 395792947.9 405894520.5 566750488.1 1151757641 764258435.1 905369883.9 1392136994 1210208309 GLUTATHIONE REDUCED 0 0 0 0 0 0 4933147489 6983450807 5593726496 5434602759 5063487005 5140736172 1116524134 854097384.5 864328365.8 812428651.9 1141446679 1034058116 13746885.5 305669173.1 13779989.65 249171520.6 17043504.6 572910127.2 GLYCERATE 2760108.242 2481650.508 4015567.166 2687388.793 1892599.841 1862599.314 13081367.26 11279075.32 10612284.23 9326788.922 13609496.23 18292470.35 4256766.096 4101068.317 4440857.395 4746492.522 4774017.68 4550109.271 6094654.047 7214645.8 5209392.807 5883520.912 7863943.722 7880624.35 GLYCEROL 3-PHOSPHATE 582839.8935 934114.4449 792144.0414 1002824.658 704045.1143 620899.529 92026697.18 101202850.6 81064740.54 77807419.44 67077166.05 115930225.8 54608489.62 42559695.21 38129479.04 32533955.85 46624206.34 38614207.5 79159891.35 77208552.52 31944893.49 32190067.96 35081395.89 36599137.96 GLYCEROPHOSPHOCHOLINE 248611823 190648117.3 429688080.7 403123890 375069963.8 355095967.1 8670855816 8980182357 7097821043 13845370709 6879914155 7702185846 5081594091 4875249537 4685507747 4905713850 4726537832 4569357099 41176537301 42352852179 27323302262 34524360127 38283077134 51017524790 GLYCINE 46911911.43 45049861.73 31848693.02 29194123.58 32024825.72 31709503.29 294439378.7 356999205.9 318821059.1 248668401.2 305754785 337890246 215815754.3 100219517 186011909 100840824.1 122882240.6 99089675.04 413942989.2 455617340.1 309679329.9 312600991.2 390839994.9 463633614.1 GUANIDINOACETATE 23347700.48 21857466.91 15620279.16 16840893.06 10638148.11 14659909.18 86829019.22 84582539.26 65498107.94 79517241.06 62520271.27 77083966.79 80707338.25 54104529.93 78266145.85 46079660.23 53589252.18 46655103.44 2144175548 2344809394 1320979861 1347440889 1274441562 1261653864 GUANIDINOSUCCINATE_NF 3076711.187 2590116.67 4684677.247 5391677.246 4132312.683 4724224.931 42767997.63 52419470.14 111317080.8 61237887.62 74145640.92 117230505.7 146431.8867 132774.0077 191874.2897 342423.9081 305558.1141 343210.2876 5791436.212 5488507.9 20180104.33 18140367.07 20174200.05 26126073.43 GUANINE 0 0 0 0 0 0 1264875.247 922483.416 1433557.939 1369633.796 1302908.203 982662.5456 20208903.32 2709743.018 13301338.33 2510488.953 11627078.86 4593574.964 4306845.053 12715059.27 5741624.472 6878782.63 6550985.093 6705065.249 GUANOSINE 55200.20813 289353.7136 1228160.668 1758327.784 414973.3388 389686.6303 89265658.61 79820727.31 18137141.36 29011446.15 11578580.71 22950550.21 186534302.5 158618784 165125358.7 193307635.9 226758321.4 207004373.2 81198923.76 98860940.59 65593843.37 70606212.41 88641182.21 99429492.97 GUANOSINE DIPHOSPHATE 0 0 0 0 0 0 19711601.61 29914417.83 67279728.67 52447948.65 39204462.75 43300642.55 64581122.04 117173449.3 72553510.7 87935397.68 70974033.02 97531603.73 19979131.29 41358625.88 28043487.87 30890019.95 35502059.46 36447685.49 GUANOSINE MONOPHOSPHATE 0 0 0 0 0 0 620705465.5 574220128.7 118776210.8 120803995.7 62290462.73 83633102.93 575744091.6 628191357.5 467454519.7 483840184.5 570967757.3 580571532.9 546706546.5 591567542.5 330719097.4 395408392.7 472278848.7 473141933.5 GUANOSINE TRIPHOSPHATE 0 0 0 0 0 0 1332175.882 2422181.82 19653242.83 12618917.66 12769831.18 13018324.5 3847993.058 11525457.15 5567889.281 6776895.144 5369433.727 9589870.436 635309.8781 1653546.116 2807511.397 2133367.118 3583388.32 3861112.176 HIPPURATE 36837785.07 35946210.63 20258330.5 25283821.06 12561751.91 7817297.422 32041622.83 28357524.65 15905840.76 25182049.97 13192768.11 9530134.894 1486480.121 1119164.224 833470.6559 1195722.515 1414304.695 825123.107 450849298.9 448738600.6 381258823.9 288642135.3 283500713.8 145167946.7 HYPOTAURINE 1790959.265 2437662.755 6165933.224 5292477.223 2125480.717 2742592.895 42874489.6 60777926.04 39179754.24 93267520.97 73769674.12 28642454.16 2491411.966 3065090.999 3445464.825 7729046.237 7426182.956 7972658.735 71586884.51 68926113.07 57346619.13 118116565.7 63169233.29 99290992.85 HYPOXANTHINE 383517.2128 2232807.823 3047783.785 4602182.484 788356.1592 2009734.603 183820334.5 176835926.5 43457056.65 145084914.1 91101094.32 238728599.1 399281167.6 344641923.8 305488042.2 308331091.8 328677401.2 303970990.9 276576245.3 258938524 175237425 195667196.5 223124081.8 229019303.4 INDOLE-3-ETHANOL_NF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1510598.072 2056817.965 2463768.906 886776.4227 1390049.479 944720.2175 INDOLE-3-LACTIC ACID 10315753.87 15357912.77 8382531.709 10903486.81 6322787.445 4561263.033 11032476.86 11068560.25 3421358.974 4296364.91 3046628.159 2815080.396 1705882.406 1857660.847 869560.6456 1127269.894 1447905.335 1192514.417 20034801.52 18998662.49 3439808.862 5599179.899 6066221.023 2792047.126 INDOLE-3-PYRUVATE 12465572.32 13914580.39 6943182.485 7041976.118 6474188.532 3272488.32 3551496.791 3512960.574 740273.8413 1047192.153 606831.3037 577820.8254 171818.7058 200941.4897 80451.50667 86108.49766 167530.0254 89396.40161 3459128.217 2457593.331 0 660694.9223 625762.9277 554937.2621 INDOXYL BETA-GLUCOSIDE_NF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635151.8946 1189248.464 499075.2599 813564.6642 948134.5162 265540.8817 INDOXYL SULFATE 296931524.4 332973185.3 109693972 68313127.36 48374913.5 59603225.58 76470592.7 75599804.16 26639448.84 13617963.95 11540614.25 13802536.16 6999047.192 7020368.869 2695407.61 1361122.689 1633803.289 1512846.346 266919811.8 269508187.4 86711818.42 77656316.88 78645692.33 144837351.1 INOSINE 312023.0019 4162884.694 6938715.278 10368721.2 1570478.847 4184714.611 452099736 425981331.9 106810440.4 351243220.4 220335363.2 563622846 906944697.1 767724251.6 685362957.2 668522218.8 743140563.7 677357026 646330460 611934438.7 397086650.7 457435031 530477789.5 540448610.7 INOSINE MONOPHOSPHATE 0 0 0 0 0 0 239536723.2 196938016.5 133869735.1 268404775.2 252982290 452481534.5 199385755.2 187128450.3 131640931.6 142887773.9 159335159 176817815.2 592975276.5 845883632.5 458351547.2 597952423.9 781129225.8 632845944.1 ISOLEUCINE 5927248.323 4590609.193 4509131.652 4869550.876 6215799.43 3982933.773 6060637.61 4337369.722 4675615.338 5521881.54 5355816.211 6764638.367 4489562.584 4784871.261 3828473.406 4865543.656 6362206.247 5747754.566 6084465.315 5308646.84 3525157.88 4962661.175 5642823.743 5350546.559 KYNURENATE 5193523.718 6304467.157 1388096.505 1865984.919 1856295.065 1464652.328 9486612.248 8336373.415 1325228.108 2252115.247 2025634.457 2900270.524 0 0 0 0 0 0 23387035.72 28623236.44 17852359.01 10613966.43 21962563.07 11772260.68 KYNURENINE 2350884.34 2334557.326 3945345.173 2846082.041 2897048.191 2196475.52 2034453.256 1564432.594 425981.0015 430195.065 808696.0719 1171875.85 0 0 0 0 0 0 800472.09 846929.3422 574351.8556 544407.2695 1146004.378 500054.2714 LACTATE 11103492173 11912035389 6683254661 10549122033 7524897195 8671739122 34376012476 35002477538 22197200416 28935932274 22465063591 29078732379 34238487672 26885290733 33718075796 30348989899 34220059059 30153842055 20329921556 22975115854 8803910163 14130890230 17982379822 18507158168 LAUROYLCARNITINE 457108.9738 279057.7081 530175.0498 1148941.737 461022.571 739129.3087 11737823.6 13545789.05 6208242.505 5078939.673 3923441.985 3580520.306 20859813.6 7818920.963 15663434.87 14520690.51 17398287.18 16851273.63 4613900.411 5897617.11 2229003.46 2964322.407 2445542.743 5712825.484 L-CARNITINE 1932501085 1899828483 2193665971 2477792066 1735473729 1948713987 22657421298 21990604994 20790888185 19150183980 18020061496 17158166896 14114904585 10633812083 13021748407 11173397152 11754721790 10846703136 19169038619 23510353848 14384153357 19273308479 23244319215 21667744160 LEUCINE 10721261.1 11028424.25 8828048.739 9438082.995 10099025.4 6461196.795 23377466.39 20272066 20165859.71 19819145.13 16126146.02 18805921.95 7715840.838 8471982.264 6666275.801 7554223.672 8996006.839 8607448.498 19623878.25 19858521.69 16216053.24 13900166.1 16141080.94 14089328.35 L-HOMOCITRULLINE_NF 2657056.631 2670615.15 2914166.167 3172421.887 3268648.189 2981019.74 10517766.44 13056277.05 15875329.79 8942057.727 12758092.75 13875918.36 0 0 0 0 0 0 4692698.793 11444511.98 11574071.66 8929679.165 15402886 9815483.194 LIPOAMIDE_NF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1295487.358 1873493.467 1426801.383 949456.2536 852119.0061 691932.4424 LYSINE 130955215.8 99173376.7 139817624.2 95220788.84 127358735.7 80782304.17 356493917.5 397095017.2 327617491.9 321375522.6 443392871.8 395246917.2 208008906 188753485.3 170928615.1 219214555.6 242809416.6 235226942.3 240034735.6 259373546.6 109974627.9 176054542.4 229164927 230253613.8 MALATE 359675305.2 260537608.4 242805318.9 308108382.2 275983805.1 135846968.6 1146832986 1104526550 1286647104 952951529.7 768060200.9 597766708.3 799248573.3 795091542.5 780606064.3 849762015.1 742736469.5 901695821.1 542780378.2 871693085.9 565401449.2 683698720.2 1000815917 740284508.4 MALEATE 189395.6801 268733.8119 237281.8767 297286.3503 209456.6399 233093.1509 105931.7987 92413.9115 95034.59916 120760.3693 94291.84764 73145.49807 103231.3988 118215.2847 79558.04536 61956.01722 83727.47852 106300.2126 90511.44934 131136.5629 63434.71374 150070.4793 138732.0991 100834.6855 METHIONINE 146596591.3 147624099.2 110991626.4 114818685.4 112190110.2 52927449.38 73292548.71 63810176.98 42980133.75 56882419.02 68108894.17 63675505.2 207945324.1 216103340.7 168279965.7 168916796.9 198674193.6 141683399.5 168797418.6 207788679.7 118966008.3 155056990.3 196839067.6 118916944.1 METHYGLUTARATE 29750.74211 29775.61407 40607.1692 44533.0628 23692.60212 26539.17698 72709.98707 107011.1031 65385.76299 50481.07439 34963.04719 37566.837 32158.50714 34640.75879 32447.30521 35635.15698 29476.32752 29325.1571 119741.4102 182448.8745 174698.3226 81249.29136 91270.34825 101959.6777 METHYL GALACTOSIDE_NF 3499861.224 1932975.312 2377429.133 2694501.11 1284030.838 1639272.984 23162168.19 21495625 16081861.98 17104958.89 16090908.31 20423335.09 2518592.467 1859255.964 2774080.811 2758150.292 2672800.381 2288292.138 16304392.22 13792273.8 6800063.092 9465160.972 10234751.83 9287154.961 METHYLTHIOADENOSINE 18679890.07 21862818.52 18802781.29 24937369.91 14161429.03 14368083.17 2591812308 1961381146 1968356815 1770181942 1287772971 2044096148 877567091.9 612797965 823473216.9 748220644.8 707581359.6 820481097.3 1179757989 1307188938 1186619181 1179383360 2115972355 1857674065 N,N,N-TRIMETHYLLYSINE 12337823.68 12461596.58 23726278.62 16049669.12 13725369.7 12609298.03 116142283.7 107525312.7 128725553.2 113670047.4 108803100.9 123801576.4 227216172.3 296598400.5 234076819.4 332728005.7 329552939.1 363540316.5 143738174.4 208819739 170139592.9 221199558.2 301262486.1 385810270.7 N,N-DIMETHYLARGININE 24855560.77 20553121.86 24419299.52 22570286.92 20554430.68 20916146.22 66034205.74 72388571.91 77681847.05 55468209.81 53899690.1 74780878.96 45441064.78 39091030.13 42594618.38 45455367.23 48260186.86 52289619.96 80762168.18 83009667.92 66695377.11 84797451.25 124940740.6 153159207.6 N-ACETYLALANINE 21031371.39 21317876.67 27244096.81 19928696.53 17712112.34 12443516.7 16298501.11 24302564.39 33378422.29 39497416.91 52236754.64 37637590.01 42926030.99 34327363.03 63872747.03 60498713.71 64984544.68 46403794.14 16512045.48 22767235.66 19737567.39 33006307.78 65306581.37 39295287.7 N-ACETYLASPARAGINE 1060866.164 1080102.862 2257887.511 1869202.987 1517891.123 1235508.795 0 0 0 0 0 0 7385624.081 9636472.074 8447531.445 9858628.989 9429921.606 10145589.58 5184026.172 4321002.531 6527915.428 6037414.976 5509402.662 7388949.93 N-ACETYLASPARTATE 13788919.31 15948848.79 22220968.39 116999133.6 11818183.89 12735181.1 101257450.2 35889694.31 95234850.97 43239670.62 24753649.64 49392601.97 14656659653 13654787154 13636247175 14091887363 14075140237 14378758080 32343698.44 36190159 35884189.27 38798755.57 36777383.35 33525528.89 N-ACETYLCYSTEINE 0 0 0 0 0 0 4743565.15 10510829.85 4435177.133 6202204.551 3849273.444 9551315.924 1374380.656 682277.1519 490004.846 177793.4572 595653.4843 430445.6605 2184699.559 6268191.398 2448088.329 2917815.332 2602756.611 5374697.535 N-ACETYLGLUTAMATE 7512512.393 11835556.14 11341488.18 15397648.46 9269373.195 5507484.497 186376933.7 421961577.3 531711269.7 332398449.9 406316235.3 142678631.5 132718694.2 119052691.9 127327423.4 116474123.1 118003707.3 121588940.9 31722516.27 24734892.02 27543705.89 34523264.07 38480082.13 28916975.5 N-ACETYLGLYCINE 1693287.061 1432860.564 3511260.975 2540297.179 1798942.52 2570662.274 2303136.789 3362692.764 7499353.691 4395890.606 4982776.008 5741767.417 908810.6914 787379.0273 1298743.881 1069755.398 1290446.399 1151084.943 1874365.107 3044436.858 5671638.175 6974717.218 10759850.8 12354374.86 N-ACETYLMETHIONINE 5238224.265 4931965.711 3588754.473 4161300.151 2698832.368 1973484.373 6221244.37 6325067.841 5695282.521 6316220.472 4352520.992 5639549.56 6504987.994 5024020.986 5437344.651 5392235.344 6548999.322 5922084.278 10983984.22 13039709.22 10347577.9 8168026.075 9492376.121 8916584.122 N-ACETYLPHENYLALANINE 5652367.784 7287307.41 3062795.807 4006115.734 3067780.069 2211208.574 9467961.439 21529840.35 8630604.888 6660104.031 3956425.9 11146685.05 2296373.952 1866119.215 1825846.757 1304520.397 1706713.464 1421584.762 8152289.402 10554026.36 5513746.343 4149277.759 5996175.589 4562791.133 N-ACETYLTRYPTOPHAN 38378781.94 33094729.18 16656703.41 21396543.3 18391341.93 14479757.66 7378835.622 6250043.305 4756695.832 3942513.4 3771279.271 3920836.851 2650247.318 1449330.824 1058130.392 941823.5515 1524912.981 1122695.593 9750426.199 11266238.75 5285389.253 6788633.328 8722212.545 7425373.267 NAD 0 0 0 0 0 0 758365358.6 1169449145 1094468743 990416006.7 913224283.7 1135932698 418898195.9 578952669.2 599963911.8 532384137.6 681401640.9 643862653.7 1007898865 1416040327 1137759220 1171126326 1376022468 1453500669 NADH 0 0 0 0 0 0 152488862.9 202653652.9 197253706.7 117889726.4 161763423.3 180049319.4 131799347.4 126538237.5 132152290.9 145466895.5 144540224.3 174186489.2 108792952.5 176906998.4 77743203.67 163584854.3 197156038.5 176490687.6 NADP 0 0 0 0 0 0 73084601.24 114018020.7 107175411.2 93343350.7 94784193.27 110933853 12213453.08 14487092.26 11847041.44 10796767.95 12404487.02 11911782.21 40577144.26 72845286.29 60459443.83 56054269.33 75731227.39 82252809.32 NADPH 0 0 0 0 0 0 10986175.74 15726969.58 23769605.25 8591672.382 11047219.97 9710140.374 1601919.583 2465625.441 1950663.64 2220717.229 1757684.573 3107073.679 3241599.992 5615798.974 3467606.762 1607379.614 4968233.784 3748038.267 N-EPSILON-ACETYLLYSINE 13372506.26 13582195.2 13853166.32 12079303.19 12494819.93 9332759.752 51394406.64 67512285.92 44564803.36 41345296.43 52830786.55 57090469.79 43676587.92 33655720.38 35170950.09 29006961.61 32886175.27 31764509.67 44897750.97 66714232.61 43260768.72 51753003.32 74475647.29 42498657.62 N-FORMYL-L-METHIONINE 2437392.345 2005327.273 2478571.872 2781009.646 1847355.908 2068308.351 6371141.531 6934436.22 4343193.803 7123156.239 5661648.009 8223810.27 8728149.056 7578235.882 8030102.983 7460713.603 8449468.604 8115188.637 8378826.956 9867218.916 6379991.377 8939672.33 9692087.874 10654501.41 NICOTINAMIDE 88520239.65 103823908.6 135991089 133877172.4 68478099.79 88949321.65 5840991126 5273282012 2545201010 1938358498 1517221418 2296499462 3165105819 2068941992 1818654173 1901059515 1413401561 1604343479 2982323098 2784890963 1589103505 1378004143 1843725418 1865306465 NICOTINAMIDE MONONUCLEOTIDE 0 0 0 0 0 0 315762.9206 418577.0394 199686.946 144847.0609 112147.0715 188923.7059 195359.3738 199103.6911 112399.2367 132844.7299 149345.3496 104330.2799 6666155.723 5710694.212 1130040.369 1240340.855 884241.4086 1133400.798 NICOTINATE 0 0 0 0 0 0 35778.62532 44750.66539 18141.00567 23402.32641 29544.67013 17855.50053 20640.06685 33475.0415 16889.18547 20526.44041 16721.62817 19728.05555 45695.18593 50283.82508 33029.96025 37626.13466 30638.28957 22530.67856 O-ACETYLCARNITINE 1103996066 1192546668 1201171048 1402411876 830414009.3 981321877.3 12244273632 12053076306 10581637143 9840136441 9024619973 8584079329 8421064826 5874064689 7545183201 5966164443 6351749290 5646506977 7638044791 10395198182 5337888775 7024948922 9446119730 8604004553 O-PHOSPHOETHANOLAMINE 3467285.211 4707838.439 4511095.063 6473917.286 3896478.544 3886101.691 157006705.5 140841002.8 109244792.8 172010013.5 119394239 126045208.4 506034994.8 723939541 558185796.8 822339831 688914937.3 771550677.6 823733777.5 984878187.4 493517813.2 639533063.4 687906759.5 738189059.5 OPHTHALMATE 41218.09278 71121.7326 44450.01565 60428.1172 20457.84412 44845.35358 6998636.953 17833716.6 10999605.23 6562777.803 3252845.38 10124681.44 348955.535 395527.5298 228498.0159 236329.327 341100.8513 326738.0483 1623955.451 3122007.149 753552.2637 764091.8425 965907.226 1023575.424 ORNITHINE 73500292.35 73999494.02 60161955.72 57124130.81 57994300.66 24403731.92 327436903.3 448125203.3 244380514.8 317269157.5 195846746.5 159340171.8 36970364.37 47974695.29 33226881.51 21709834.24 23872219.42 16660866.08 146287961.5 185262081.6 56971618.55 92762623.64 99286272.38 56343157.64 OROTATE 2738976.896 2480055.651 9630650.682 10257578.32 5758335.454 4847621.335 2088763.532 3170806.262 2266477.271 2696997.821 2123928.571 1567285.529 3328483.588 3455238.89 3017111.132 2879567.575 3065276.691 3609678.492 4502808.078 5976975.313 3613655.232 5323546.387 6501395.073 5062414.071 OXALATE 806803.4675 642666.7399 367521.3858 599403.0527 314848.9309 541909.852 642764.1295 1062560.671 1534598.323 1510126.612 1776397.229 1382256.32 1751215.396 2207821.149 2180739.027 2041018.884 2012217.416 1416060.598 3441721.789 3136123.756 2313118.284 4674018.48 3560505.63 4042646.216 PALMITOYLCARNITINE 2074561.335 1184385.696 2958132.225 2544000.147 2234078.143 2331370.127 4488781.411 5596427.443 5720434.745 11141903.23 5684615.213 3589329.655 14541756.64 10143860.6 11787335.7 18883255.27 19658671.98 14678182.93 8506158.289 5627515.463 3753719.305 9109244.412 6360032.498 6196099.429 PANTOTHENATE 288197716.6 243958473.9 73820005.66 104973764.9 69027722.18 65263933 669490691.3 504343751.2 650908191.8 454227799.9 404049426.3 489540921.1 5789808183 4204062779 3514061705 2719203654 3231628411 3084057612 2661698551 2920551803 1210309556 1560674676 1970614102 1930499663 PHENYLACETYL-L-GLUTAMINE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742779.4651 264815.8689 639759.3172 605848.5769 566248.4769 737479.6143 PHOSPHOCREATINE 7469536.313 8782416.431 13242996.49 10778478.9 10135985.67 9697285.311 16505566.08 14874657.04 17809624.59 21892962.42 30789291.42 18078632.86 15761161.14 22038303.51 76463819.41 29621245.6 42296387.5 72951830.38 17496899.68 43626037.1 41253605.98 41308548.89 69373244.95 66622033.5 PHOSPHOENOLPYRUVATE 13920.31807 21477.34506 37221.81621 19619.95641 11827.13633 11283.96184 561261.3308 563842.4019 610925.4605 685853.131 1165836.686 1116931.127 127628.302 210063.6119 142621.9983 160000.1841 130119.4866 151754.8663 160717.5366 188507.7921 205851.9215 137500.4099 178537.2527 285758.5218 PHOSPHORYLCHOLINE 44925223.76 64954688 34967758.67 65238774.6 34065865.16 49903265.82 7868044787 9585296833 6605194773 9474136787 7722979389 6778664251 4665845491 4642266603 4529029695 5471192281 4266979746 4675582032 10565785977 14846457228 7526789602 7239332540 9241970754 9205948756 PHOSPHOSERINE 0 0 0 0 0 0 686598.4848 481031.4267 1122096.549 1156484.225 1423904.835 660726.2179 672144.4342 3551233.802 1273199.183 1949486.766 970802.3521 2061178.893 2853751.718 3407029.178 2621284.836 2426962.646 1487610.556 822920.5364 PIPECOLATE 6060344.688 4405681.759 10559927.65 668348.4102 529769.3327 481575.5875 18943958.21 16793396.43 42035772.47 2326633.008 2208484.651 1923740.135 74134937.73 55384434.26 70470019.59 687909.7697 808627.8241 618774.7646 26226700.63 29885737.25 19164002.38 1522989.154 2009335.113 1621653.098 PIPERIDINE 6-CARBOXYLATE (P6C / P2C) 52990170.51 61434965.53 117875405.9 833098.2723 675553.4523 650313.9564 190672354.6 151021793.9 131079969.8 1067148.258 908669.6031 903716.2169 50482721.43 46200228.6 32027021.3 225343.4307 225882.5958 204168.4538 56401324.29 126157942.2 54425533.78 3213756.921 3711510.02 3419741.66 P-OCTOPAMINE 191855010.2 190044608.1 220898086.5 190949058.9 163261724.9 181625524.8 70649161.24 87043470.05 80251607.65 73405128.02 68200497.89 63300487.55 65105595.41 65151381.7 64864823.15 61981147.13 59274745.46 60551993.98 113145550.6 111336101.1 79676201.63 136072366.2 108489632.6 111771723.4 PROLINE 750792049.6 699705269.9 462506362.1 482640040.9 569044509.3 252530625.4 2297991105 2595387924 1705587893 1691647401 1971250677 1454821085 923238317.1 934133189.8 887060328.7 840332191.4 935929952.8 891396370 1054361184 1142308461 725830599 921926078.9 1083866071 782976942.9 PROPIONYL-L-CARNITINE 38623987.27 53442741.43 25450365.96 28492943.58 17118688.91 18407559.18 850497025.9 1221969660 632927749 534210423.1 339665118.9 224149922.6 645500997.8 494949334.5 584698020.8 512089321.2 614887238.3 512768974.8 1249849904 2153748153 625919188.7 1031062084 2186183498 1233168003 PYROGLUTAMATE 4990101.895 4289136.178 5718556.962 5876220.224 4008701.472 4705239.59 55510568.52 47951477.12 119625213 108744617 124999208.9 107254423.6 42083272.86 43963006.45 44510691.53 47972157.1 45804921.14 49632786.49 88185142.95 80705226.31 62659579.52 61269242.22 72195409.52 67535506.08 QUINOLINATE_NF 571286.7987 1028757.369 408988.7174 559588.5607 425707.0466 217029.9246 2389026.746 3885574.201 674497.9292 1090616.583 2873831.491 790540.0295 0 0 0 0 0 0 786091.2877 1255023.727 625394.1296 818958.7638 488532.5362 406450.7942 RIBOFLAVIN 1351901.73 1275924.819 1355840.606 1107027.095 1091940.878 586783.3205 15522384.38 14071116.19 10962454.87 10243632.04 9822361.878 12734541.25 4335037.083 8172448.12 4835917.904 6768620.251 6588684.631 5607629.651 27194956.78 30288633.88 9182695.336 12728263.93 13068214.35 12407844.43 SACCHAROPINE 225756.735 261399.1308 437291.9802 204338.4409 150167.9268 99720.10798 92281200.05 153254153.1 78514405.13 8079085.928 8281824.127 9493167.816 26152992.01 17217028.49 19927641.31 8982629.179 12011210.11 9895037.406 30881026.83 56578783.39 36633183.15 3403106.695 6553648.308 4071370.758 S-ADENOSYLHOMOCYSTEINE 415189.1121 659411.77 1524287.786 941793.0222 694423.1016 470815.9982 202401701.4 267600463.5 214865116.8 221445931.7 195777181.4 226238818.1 110435778.2 93408139.54 80473753.46 81261016.45 123008804.1 89071660.07 189828366.4 208361355.7 97956118.09 119449783.9 111957495.3 155837973.4 S-ADENOSYLMETHIONINE 286369.3103 274469.4673 429800.9197 340562.7966 322415.0315 252483.3404 91744779.5 93640508.93 78104129.31 70643799.89 67237943.15 61533844.13 27011274.21 38669233.07 25115516.21 25261041.09 26080017.78 25634723.14 46776069.68 50295022.64 43357143.35 93727053.83 79656289.16 89223868.09 SERINE 22153304.14 19461928.36 12614930.23 12334347.84 15671242.19 11567153.17 34336978.75 32797759.13 37007817.3 23388284.23 27879451.83 25177676.53 86074246.43 100535151 76526852.38 105893377.5 101271337.1 108794079.2 44710994.18 56749221.18 28544562.57 33718206.69 45600988.68 43482572.19 SUCCINATE 34721415.65 50313532.69 28700002.96 34563607.39 13644370.86 16271056.85 951100352.6 1473067488 1345082189 766238245.5 627399848.1 578145930.6 1213626043 1022848762 883750070 979052933.5 1131899737 988990300.4 1234563575 1577942380 776288576.6 1021999454 1390945323 1242426424 TARTRATE / MESO-TARTRATE 427233.2188 393660.5085 374185.0799 367315.0042 264687.977 370150.6613 480299.3928 636184.1703 374028.8471 378978.1198 338347.6902 348430.4981 434099.5527 441966.8366 300227.8366 444952.3675 349997.5719 390426.8792 893892.0087 1843811.38 1309685.416 1342396.345 1848957.252 666129.3383 TAURINE 197336890.4 211477433 317130554.5 251228728.6 245382204.6 219171256.7 2975203806 2254154943 3470312971 2984222758 3780767931 3472761238 2577516412 3098320699 2679392828 3248281475 3137141727 3446287223 2728011664 3336611962 2503957645 3147416403 3192330661 3269091574 THREITOL 380543.8968 341752.655 585205.8831 543989.0876 390892.038 324936.2155 1033818.491 1034076.349 1088807.408 893343.0008 842737.518 817922.817 1845480.338 1729100.509 1765761.628 2148189.656 2099803.034 1945868.931 1713930.883 1616583.914 1314701.105 1573061.834 1600651.963 1926239.996 THREONINE 260419659.6 264870483.7 253045492.7 178319741.8 219942272.5 136956034 162347754.3 235691250.9 164964673.7 155379494.7 152202335.7 143308282.7 218207894.9 207161644.7 205482945.3 187856756.8 216663656.8 202934755.9 339775376.4 369871120.1 230880953.2 222059697.8 263661798.6 229770600 THYMIDINE_NF 5009677.705 4833937.289 2920510.965 3858922.843 3392672.711 3518002.213 4945067.493 4399076.578 996693.6837 2039472.702 1813078.352 2600509.542 7732310.577 7041849.581 5998775.088 6726170.441 7896339.935 6547005.186 7802572.096 10627487.46 4084270.068 7730762.505 10435900.41 11858219.08 TRYPTOPHAN 326182874.4 267281647 218275115.2 228568303.4 237614119 171045401.9 248740255.3 178985085.2 136461860.6 128963685 116564286.4 146879694.9 162998509.2 135874141.3 88674392.93 86157509.75 130645284.2 113919195.8 220622452.9 234285459.6 88870754.21 143546151.4 184084985.8 167408206.5 TYROSINE 357204610.1 319773748.3 249825656.2 284381015.5 256368923.6 165553650.7 698635097.2 513847519.8 407680010.8 370242949.8 281408539 358009377.3 623748904.5 560243643.3 465593863.8 502709754.7 543763336.6 476376329.2 731436772.2 753941271.2 421948647.8 591406825.8 669363559.5 553090586.2 UDP-GLUCOSE / GALACTOSE 0 0 0 0 0 0 1035959772 1002897230 858791063.4 951136855.6 853619740.1 1141778542 153072371.6 150181348.6 118245304.5 134987004.1 133966907.1 148278805.5 190415450.4 298869921.8 191456166.9 236390489.3 351383966.8 300238622.9 UDP-GLUCURONIC ACID 0 0 0 0 0 0 5820650.744 5406794.655 7254376.087 6875783.089 7129813.718 4348305.483 9515986.96 13372478.84 7249926.475 7122261.273 7437346.788 9922092.738 35647922.62 70021805.18 125750125.2 69489974.32 106471680.6 114949223.3 UDP-N-ACETYLGALACTOSAMINE / GLUCOSAMINE 0 0 0 0 0 0 676783643.6 723498361.7 771765169.6 688219611.3 644693074.7 786108197 174269180.6 167801342.7 163499007.7 162990554.7 168419598.5 170087992.1 335011931 457132212.4 260402474.4 279622956.9 378135610.8 376811533.1 URACIL 261983.5957 220006.6159 155866.4657 282432.9099 156182.7784 227195.6293 487499.5812 394342.2899 257360.7804 252969.016 146092.5898 145588.0799 3685209.559 3855904.562 2541866.841 3720961.016 3618549.137 3833897.1 12147497.67 13100657.04 6249164.678 9362278.823 8510891.044 10961629.31 URATE_NF 188618339.6 219356060.2 146232925.7 168853227.9 127819378.1 196941499.1 363751133.7 377621135.4 223567378.4 324326054.6 304667886.2 489372109.1 19721606.79 15564319.77 15117732.25 10732888.14 15609506.91 14675304.16 159009052.9 170014067.7 93150354.24 125664163.2 126512787.4 144828334.8 URIDINE 14548417.34 17957219.18 12262331.19 19056784.05 11077888.16 16645559.29 235216292.7 231294361.2 99940658.93 137219672.5 70289468.15 90361021.03 544631662.7 432912924.3 470303889.5 455618771.3 486575026.9 477221138.9 421190315.6 530039703.3 343697743.6 490717913.2 568733167.6 645225931 URIDINE 5'-DIPHOSPHATE 0 0 0 0 0 0 29603980.25 43630796.88 186919292.5 149545000.7 128319730.2 133740653.3 8525365.885 9314404.98 21467424.96 11669335.84 11568494.4 19235021.38 8197891.03 47191248.55 42949956.92 42679799.01 62321329.89 60683514.35 URIDINE MONOPHOSPHATE 0 0 0 0 0 0 928227839.9 902330525.2 309067471.6 281266026.7 193716347.8 209091993.6 129720052.8 118765501.7 129503970.3 107623040 118058420.3 111856428.7 346157363.9 376573826.8 268782129.6 290842307.5 352188409.8 327059630.7 URIDINE TRIPHOSPHATE 0 0 0 0 0 0 2646822.164 6139351.283 120835039.3 76822114.95 97519506.67 85396657.59 402221.7156 467424.0423 2076431.979 718509.1964 1093802.735 2454504.826 460794.7341 2852922.54 11040118.85 7829762.546 17392650.37 15601835.68 VALERYL-L-CARNITINE 14018474.61 23493182.69 15353497.14 20606430.43 11779276.26 10173038.02 869973481.9 1743302414 237187874.6 328407350.1 329977173.9 277306287.7 137656703.6 128887564.7 98250257.51 141101630.3 131516006.7 116098492.6 354507345 506177886.1 197672485.5 294929091.8 389258061.6 257345779.1 VALINE 171416879 157049635.3 132241022.9 148116245.7 139763238.1 91809446.08 365603113.3 299225249.3 215211181.6 300605714.5 282537200.1 358394073.6 105216363.2 113255731.2 102035510.9 164145501 166127193.4 164619911.3 398315008 361820877.1 151711060.7 244761695.6 332801700.6 287072177.9 XANTHINE 66984.17947 4393011.696 13691571.19 1874627.051 381470.5687 869040.6025 170406308.9 164203342.9 36639985.11 92843392.26 49288912.34 104205721.2 56923463.43 65387976.13 34456572.13 45598963.04 58242863.49 59721702.34 245398394.8 259334232.1 113488429.6 163653292.7 162068189.2 189951962 XANTHOSINE 464509.7631 432629.0178 284409.8361 239300.1713 203671.9229 380818.1494 42889087.15 43997023.24 4313385.458 18407916.8 14466898.5 50805531.38 2056457.545 2652956.562 1348508.284 2306705.133 2395767.705 2667359.175 12620403.85 13374352.13 5843365.912 8329991.301 8676707.232 9105307.952 XANTHOSINE-MONOPHOSPHATE 0 0 0 0 0 0 237386.1368 310363.2391 177777.3585 225950.7091 239321.2016 395592.6715 664325.5168 774654.389 269454.8775 515604.0724 569137.0656 625070.0974 1319715.635 1711662.03 953417.6366 992991.5485 1177572.046 1250745.62 XANTHURENATE_NF 788850.3581 1563079.216 231784.0608 308190.221 349029.7924 244927.482 1658488.8 3738475.395 430752.5847 680973.9461 1131423.037 838792.7347 0 0 0 0 0 0 7581924.685 10233130.99 3731077.302 1677123.574 3828254.719 6722834.552 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Chemical Formula RT Mass (m/z) Category 10-HYDROXYDECANOATE C10H20O3 2.77 187.134 HMDB0244272 1-METHYLADENOSINE C11H15N5O4 14.51 282.1197 HMDB0003331 1-METHYL-L-HISTIDINE C7H11N3O2 9.32 170.09241 HMDB0000001 1-METHYLNICOTINAMIDE_NF C7H9N2O 31.16 137.0709 HMDB0000699 2,3-DIHYDROXYBENZOATE C7H6O4 2.71 153.0193 HMDB0000397 2,3-DIPHOSPHO-D-GLYCERIC ACID C3H8O10P2 17.71 264.95199 HMDB0001294 2-AMINOISOBUTYRATE C4H9NO2 11.71 104.0706 HMDB0001906 2-HYDROXYGLUTARIC ACID C5H8O5 13.24 147.0299 HMDB0059655 2-HYDROXYPHENYLACETATE / GUAIACOL / MANDELATE C8H8O3 2.98 151.0401 HMDB0062635 / HMDB0001398 / HMDB0000703 2-OPP_2 C9H15O3N 6.91 186.11247 2-OXOADIPIC ACID C6H8O5 12.51 159.0299 HMDB0000225 2-PHOSPHOGLYCERATE C3H7O7P 15.94 184.9857 HMDB0000362 2-QUINOLINECARBOXYLATE C10H7NO2 2.96 174.055 HMDB0000842 3-(2-HYDROXYPHENYL)PROPANOATE C9H10O3 2.95 165.0557 HMDB0033752 3,4-DIHYDROXYPHENYLACETATE C8H8O4 7.26 167.035 HMDB0001336 3-HYDROXYMETHYLGLUTARATE C6H10O5 12.28 161.0455 HMDB0000355 3-METHYL-2-OXOBUTYRATE C5H8O3 3.21 115.04007 HMDB0000019 3-METHYL-L-HISTIDINE C7H11N3O2 10.19 170.0924 HMDB0000479 3-PHOSPHOGLYCERATE C3H7O7P 16.16 184.9857 HMDB0000807 3-UREIDOPROPIONIC ACID C4H8N2O3 8.76 133.06077 HMDB0000026 4-ACETAMIDOBUTANOATE C6H11NO3 5.09 146.0812 HMDB0003681 4-GUANIDINOBUTANOATE C5H11N3O2 12.76 146.0924 HMDB0003464 4-HYDROXY-L-PROLINE C5H9NO3 12.69 130.051 HMDB0006055 4-IMIDAZOLEACETATE C5H6N2O2 8.2 127.0502 HMDB0002024 4-PYRIDOXATE C8H9NO4 2.87 182.0459 HMDB0000017 5-HYDROXYLYSINE C6H14N2O3 24.23 163.1077 HMDB0000450 6-OXO-PIPECOLATE C6H9O3N 5 144.06529 HMDB0061705 6-PHOSPHOGLUCONATE C6H13O10P 16.86 275.0168 HMDB0001316 ACETYLCHOLINE_NF C7H16NO2 16.41 146.1176 HMDB0000895 ADENINE C5H5N5 5.75 136.0618 HMDB0000034 ADENOSINE DIPHOSPHATE RIBOSE_NF C15H23N5O14P2 13.01, 12.99 558.06440,560.07900 HMDB0001178 ADENOSINE_NF C10H13N5O4 5.32 268.104 HMDB0000050 ADP / dGDP C10H15N5O10P2 13.77 428.0367 HMDB0001341 / HMDB0000960 AICAR C9H15N4O8P 13.23 337.0555 HMDB0001517 ALANINE / SARCOSINE C3H7NO2 12.48 90.055 HMDB0000161 / HMDB0000271 ALLANTOIN C4H6N4O3 10.71 157.0367 HMDB0000462 ALPHA-HYDROXYISOBUTYRATE C4H8O3 4.25 103.0395 HMDB0000729 ALPHA-KETOGLUTARIC ACID C5H6O5 13.6 145.01425 HMDB0000208 AMINOADIPATE C6H11NO4 12.8 162.0761 HMDB0000510 AMP / dGMP C10H14N5O7P 11.71 348.0704 HMDB0000045 / HMDB0001044 ANSERINE C10H16N4O3 12.08 241.1295 HMDB0000194 ARGININE C6H14N4O2 27.85 175.119 HMDB0000517 ARGININOSUCCINIC ACID C10H18N4O6 14.93 291.13046 HMDB0000052 ASCORBATE_NF C6H8O6 11.3 175.0248 HMDB0000044 ASPARAGINE C4H8N2O3 13.15 133.0608 HMDB0000168 ASPARTATE C4H7NO4 12.55 132.0302 HMDB0000191 ATP / dGTP C10H16N5O13P3 15.47 505.98793 HMDB0000538 / HMDB0001440 BENZYLAMINE C7H9N 3.03 134.0611 HMDB0033871 BETA-ALANINE C3H7NO2 13.12 90.055 HMDB0000056 BETA-GLYCEROPHOSPHATE C3H9O6P 12.25 171.0064 HMDB0002520 BETAINE C5H11NO2 7.91 116.0717 HMDB0000043 BILIRUBIN C33H36N4O6 2.36 585.2708 HMDB0000054 BUTYRYL-L-CARNITINE C11H21NO4 4.98 232.15433 HMDB0002013 CARNOSINE C9H14N4O3 13.78 227.1139 HMDB0000033 CDP-ETHANOLAMINE C11H20N4O11P2 14.49 447.0677 HMDB0001564 CHOLINE C5H14NO 22.81 104.107 HMDB0000097 CIS-ACONITIC ACID C6H6O6 16.45 173.00916 HMDB0000072 CITICOLINE C14H27N4O11P2 13.28 489.1146 HMDB0001413 CITRATE / ISOCITRATE C6H8O7 16.84 191.0195 HMDB0000094 / HMDB0000193 CITRULLINE C6H13N3O3 13.96 176.103 HMDB0000904 COENZYME A C21H36N7O16P3S 12.5 766.10739 HMDB0001423 CREATINE C4H9N3O2 12.25 132.0768 HMDB0000064 CREATININE C4H7N3O 6.13 112.0516 HMDB0000562 CYCLIC AMP C10H12N5O6P 5.03 330.0598 HMDB0000058 CYS-GLY C5H10N2O3S 12.24 177.0334 HMDB0000078 CYSTATHIONINE C7H14N2O4S 15.34 223.0747 HMDB0000099 CYSTEATE C3H7NO5S 13.06 167.9972 HMDB0002757 CYSTINE C6H12N2O4S2 14.38 241.0317 HMDB0000192 CYTIDINE C9H13N3O5 8.77 244.0928 HMDB0000089 CYTIDINE DIPHOSPHATE C9H15N3O11P2 15.87 404.0255 HMDB0001546 CYTIDINE MONOPHOSPHATE C9H14N3O8P 13.95 324.0591 HMDB0000095 CYTIDINE TRIPHOSPHATE C9H16N3O14P3 17.42 483.99235 HMDB0000082 CYTOSINE_iso2 C4H5N3O 8.65 112.0505 HMDB0000630 DEHYDROASCORBATE_NF C6H6O6 6.38 173.0092 HMDB0001264 DEOXYADENOSINE C10H13N5O3 4.2 252.1091 HMDB0000101 DEOXYCARNITINE C7H15NO2 10.73 146.1176 HMDB0001161 DEOXYURIDINE C9H12N2O5 4.83 227.0673 HMDB0000012 D-GLUCOSE C6H12O6 12.4 179.0556 HMDB0003345 DIAMINOPIMELATE_NF C7H14N2O4 16.87 191.1026 HMDB0001370 DIETHANOLAMINE C4H11NO2 18.76 106.0863 HMDB0004437 DIHYDROBIOPTERIN C9H13N5O3 9.47 240.1097 HMDB0000038 DIHYDROXYACETONE PHOSPHATE C3H7O6P 13.49 168.9902 HMDB0001473 D-RIBOSE 5-PHOSPHATE C5H11O8P 13.65 229.0119 HMDB0001548 DTDP-D-GLUCOSE C16H26N2O16P2 13.25 563.0685 HMDB0001328 ETHYL 3-UREIDOPROPIONATE C6H12N2O3 4.27 161.0926 null ETHYLMALONATE C5H8O4 11.05 131.035 HMDB0000622 FRUCTOSE 6-PHOSPHATE C6H13O9P 14.11 259.0224 HMDB0000124 FRUCTOSE BISPHOSPHATE C6H14O12P2 17.04 338.9882 HMDB0001058 FUMARATE C4H4O4 13.97 115.0037 HMDB0000134 GALACTITOL C6H14O6 11.27 181.0718 HMDB0000107 GAMMA-AMINOBUTYRATE C4H9NO2 13.33 104.07043 HMDB0000112 GDP-MANNOSE C16H25N5O16P2 16.93 604.0699 HMDB0001163 GLUCARATE / GALACTARATE C6H10O8 15.63 209.0303 HMDB0000639 / HMDB0000663 GLUCONATE / GLUCONOLACTONE C6H12O7 11.53 195.0505 HMDB0000625 / HMDB0000150 GLUCOSAMINATE_NF C6H13NO6 15.41, 15.40 196.08160,194.06700 HMDB0341308 GLUCOSAMINE C6H13NO5 11.87 180.0866 HMDB0001514 GLUCOSE 6-PHOSPHATE C6H13O9P 15.11 259.0224 HMDB0001401 GLUTAMATE C5H9NO4 12.43 148.0604 HMDB0000148 GLUTAMINE C5H10N2O3 12.98 147.0764 HMDB0000641 GLUTARYLCARNITINE C12H21NO6 10.9 276.1442 HMDB0013130 GLUTATHIONE OXIDIZED C20H32N6O12S2 15.96 613.15851 HMDB0003337 GLUTATHIONE REDUCED C10H17N3O6S 12.08 308.0911 HMDB0000125 GLYCERATE C3H6O4 8.49 105.0193 HMDB0000139 GLYCEROL 3-PHOSPHATE C3H9O6P 13.02 171.0064 HMDB0000126 GLYCEROPHOSPHOCHOLINE C8H20NO6P 12.38 258.1096 HMDB0000086 GLYCINE C2H5NO2 13.51 76.0393 HMDB0000123 GUANIDINOACETATE C3H7N3O2 13.51 118.0611 HMDB0000128 GUANIDINOSUCCINATE_NF C5H9N3O4 13.10, 13.09 176.06660,174.05200 HMDB0003157 GUANINE C5H5N5O 8.96 152.0567 HMDB0000132 GUANOSINE C10H13N5O5 9.52 284.0989 HMDB0000133 GUANOSINE DIPHOSPHATE C10H15N5O11P2 16.81 444.0316 HMDB0001201 GUANOSINE MONOPHOSPHATE C10H14N5O8P 14.91 364.0653 HMDB0001397 GUANOSINE TRIPHOSPHATE C10H16N5O14P3 18.21 523.9985 HMDB0001273 HIPPURATE C9H9NO3 3.06 178.051 HMDB0000714 HYPOTAURINE C2H7NO2S 12.65 110.027 HMDB0000965 HYPOXANTHINE C5H4N4O 7.36 137.0458 HMDB0000157 INDOLE-3-ETHANOL_NF C10H11NO 3.28 160.0762 HMDB0003447 INDOLE-3-LACTIC ACID C11H11NO3 4.25 204.06662 HMDB0000671 INDOLE-3-PYRUVATE C11H9NO3 3.75 202.051 HMDB0060484 INDOXYL BETA-GLUCOSIDE_NF C14H17NO6 4.8 294.0983 HMDB0061755 INDOXYL SULFATE C8H7NO4S 4.56 212.0023 HMDB0000682 INOSINE C10H12N4O5 7.4 269.088 HMDB0000195 INOSINE MONOPHOSPHATE C10H13N4O8P 13.67 347.0398 HMDB0000175 ISOLEUCINE C6H13NO2 8 132.1019 HMDB0000172 KYNURENATE C10H7NO3 3.18 190.0499 HMDB0000715 KYNURENINE C10H12N2O3 7.51 209.0921 HMDB0000684 LACTATE C3H6O3 5.6 89.02436 HMDB0000190 LAUROYLCARNITINE C19H38NO4 2.85 344.2795 HMDB0002250 L-CARNITINE C7H15NO3 10.64 162.1125 HMDB0000062 LEUCINE C6H13NO2 7.39 132.1019 HMDB0000687 L-HOMOCITRULLINE_NF C7H15N3O3 13.05, 13.05 188.10406,190.11862 HMDB0000679 LIPOAMIDE_NF C8H15NOS2 3.09 204.0522 HMDB0000962 LYSINE C6H14N2O2 26.05 147.11335 HMDB0000182 MALATE C4H6O5 14.32 133.0142 HMDB0031518 MALEATE C4H4O4 7.43 115.0037 HMDB0000176 METHIONINE C5H11NO2S 8.29 150.0583 HMDB0000696 METHYGLUTARATE C6H10O4 11.65 145.0506 HMDB0000752 METHYL GALACTOSIDE_NF C7H14O6 7.95, 7.94, 7.94 193.07180,195.08630,217.06830 HMDB0246173 METHYLTHIOADENOSINE C11H15N5O3S 3.76 298.0968 HMDB0001173 N,N,N-TRIMETHYLLYSINE C9H20N2O2 23.5 189.1598 HMDB0001325 N,N-DIMETHYLARGININE C8H18N4O2 22.99 203.1503 HMDB0001539 N-ACETYLALANINE C5H9NO3 4.69 132.0655 HMDB0000766 N-ACETYLASPARAGINE C6H10N2O4 7.7 175.0713 HMDB0006028 N-ACETYLASPARTATE C6H9NO5 12.88 174.0408 HMDB0000812 N-ACETYLCYSTEINE C5H9NO3S 4.36 162.023 HMDB0001890 N-ACETYLGLUTAMATE C7H11NO5 12.37 188.0564 HMDB0001138 N-ACETYLGLYCINE C4H7NO3 6.26 118.0499 HMDB0000532 N-ACETYLMETHIONINE C7H13NO3S 2.96 192.0689 HMDB0011745 N-ACETYLPHENYLALANINE C11H13NO3 2.91 208.0968 HMDB0000512 N-ACETYLTRYPTOPHAN C13H14N2O3 3.67 247.1077 HMDB0013713 NAD C21H28N7O14P2 12.25 664.11554 HMDB0000902 NADH C21H29N7O14P2 11.98 666.13205 HMDB0001487 NADP C21H28N7O17P3 15.82 744.0827 HMDB0000217 NADPH C21H30N7O17P3 16.3 744.08417 HMDB0000221 N-EPSILON-ACETYLLYSINE C8H16N2O3 10.26 189.1234 HMDB0000206 N-FORMYL-L-METHIONINE C6H11NO3S 3.32 176.0387 HMDB0001015 NICOTINAMIDE C6H6N2O 4.23 123.0553 HMDB0001406 NICOTINAMIDE MONONUCLEOTIDE C11H15N2O8P 13.24 335.0639 HMDB0000229 NICOTINATE C6H5NO2 4.21 124.0393 HMDB0001488 O-ACETYLCARNITINE C9H17NO4 7.71 204.123 HMDB0000201 O-PHOSPHOETHANOLAMINE C2H8NO4P 14.07 142.0264 HMDB0000224 OPHTHALMATE C11H19N3O6 10.78 290.1347 HMDB0005765 ORNITHINE C5H12N2O2 23.6 133.0972 HMDB0000214 OROTATE C5H4N2O4 6.43 155.0098 HMDB0000226 OXALATE C2H2O4 15.87 88.988 HMDB0002329 PALMITOYLCARNITINE C23H46NO4 2.66 400.3421 HMDB0000222 PANTOTHENATE C9H17NO5 4.66 220.1179 HMDB0000210 PHENYLACETYL-L-GLUTAMINE C13H16N2O4 2.98 263.10373 HMDB0006344 PHOSPHOCREATINE C4H10N3O5P 13.38 212.0431 HMDB0001511 PHOSPHOENOLPYRUVATE C3H5O6P 16.85 166.9751 HMDB0000263 PHOSPHORYLCHOLINE C5H14NO4P 12.8 184.0733 HMDB0001565 PHOSPHOSERINE C3H8NO6P 14.9 186.0162 HMDB0000272 PIPECOLATE C6H11NO2 9.32 128.0717 HMDB0000716 PIPERIDINE 6-CARBOXYLATE (P6C / P2C) C6H9O2N 8.43 128.07061 HMDB0012130 / HMDB0001084 P-OCTOPAMINE C8H11NO2 12.95 154.0863 HMDB0004825 PROLINE C5H9NO2 9.83 116.0706 HMDB0000162 PROPIONYL-L-CARNITINE C10H19NO4 6.15 218.13868 HMDB0000824 PYROGLUTAMATE C5H7NO3 6.54 130.0499 HMDB0000267 QUINOLINATE_NF C7H5NO4 13.54 166.0146 HMDB0000232 RIBOFLAVIN C17H20N4O6 4.87 377.1456 HMDB0000244 SACCHAROPINE C11H20N2O6 13.74 277.13901 HMDB0000279 S-ADENOSYLHOMOCYSTEINE C14H20N6O5S 11.53 385.1289 HMDB0000939 S-ADENOSYLMETHIONINE C15H23N6O5S 15.79 399.1445 HMDB0001185 SERINE C3H7NO3 13.71 104.0353 HMDB0000187 SUCCINATE C4H6O4 13.26 117.0193 HMDB0000254 TARTRATE / MESO-TARTRATE C4H6O6 15.16 149.0086 HMDB0029878 TAURINE C2H7NO3S 12.38 124.0074 HMDB0000251 THREITOL C4H10O4 8.48 121.0506 HMDB0004136 THREONINE C4H9NO3 12.43 120.0655 HMDB0000167 THYMIDINE_NF C10H14N2O5 4.24 241.083 HMDB0000273 TRYPTOPHAN C11H12N2O2 8.33 205.0972 HMDB0013609 TYROSINE C9H11NO3 10.17 182.0812 HMDB0000158 UDP-GLUCOSE / GALACTOSE C15H24N2O17P2 14.88 565.0477 HMDB0000286 / HMDB0000302 UDP-GLUCURONIC ACID C15H22N2O18P2 18.3 579.027 HMDB0000935 UDP-N-ACETYLGALACTOSAMINE / GLUCOSAMINE C17H27N3O17P2 13.48 606.0743 HMDB0000304 / HMDB0000290 URACIL C4H4N2O2 5.18 111.02 HMDB0000300 URATE_NF C5H4N4O3 9.3 167.0211 HMDB0000289 URIDINE C9H12N2O6 6.37 243.0623 HMDB0000296 URIDINE 5'-DIPHOSPHATE C9H14N2O12P2 15.2 402.99438 HMDB0000295 URIDINE MONOPHOSPHATE C9H13N2O9P 13.19 323.0286 HMDB0000288 URIDINE TRIPHOSPHATE C9H15N2O15P3 17.15 482.9607 HMDB0000285 VALERYL-L-CARNITINE C12H23NO4 4.64 246.16998 HMDB0013128 VALINE C5H11NO2 9.53 118.0863 HMDB0000883 XANTHINE C5H4N4O2 7.66 151.0261 HMDB0000292 XANTHOSINE C10H12N4O6 8.79 283.0684 HMDB0000299 XANTHOSINE-MONOPHOSPHATE C10H13N4O9P 17.1 365.0493 HMDB0001554 XANTHURENATE_NF C10H7NO4 7.18, 7.17 204.03020,206.04480 HMDB0000881 METABOLITES_END #END