#METABOLOMICS WORKBENCH jeetp_20220803_093224 DATATRACK_ID:3381 STUDY_ID:ST002271 ANALYSIS_ID:AN003713 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Glucose metabolism during Xenopus Regeneration PR:PROJECT_SUMMARY Targeted metabolomics of Xenopus tropicalis to study glucose metabolism during PR:PROJECT_SUMMARY regeneration PR:INSTITUTE University of Washington PR:DEPARTMENT Biochemistry PR:LABORATORY Wills Lab PR:LAST_NAME Patel PR:FIRST_NAME Jeet PR:ADDRESS 1705 NE Pacific St., HSB J-Wing, J405, Seattle, Washington, 98195, USA PR:EMAIL pateljeet1224@gmail.com PR:PHONE 2065431748 PR:FUNDING_SOURCE Royalty Research Fund, 1R01NS099124 from NINDS PR:DOI http://dx.doi.org/10.21228/M81Q5B #STUDY ST:STUDY_TITLE Xenopus tropicalis regeneration timecourse ST:STUDY_SUMMARY To identify changes in metabolites that correlate with progression of tail ST:STUDY_SUMMARY regeneration, we collected a timecourse of tissues containing 250 um of tissue ST:STUDY_SUMMARY anterior to the wound site as well as all regenerating tissue at 0, 3, and 24 ST:STUDY_SUMMARY hours post amputation. We also collected the posterior 500 um of the developing ST:STUDY_SUMMARY tail to represent the metabolic profile of uninjured tissues. Tissues from 25 ST:STUDY_SUMMARY individuals were collected and frozen in more than 5-8 minutes per replicate ST:STUDY_SUMMARY before processing as in the methods. 104 metabolites were identified in these ST:STUDY_SUMMARY samples and relative peak intensities were compared to identify changes in ST:STUDY_SUMMARY abundance corresponding to regeneration. 42 differentially abundant metabolites ST:STUDY_SUMMARY were found using MetaboAnalyst, the majority of which were increased 24 hours ST:STUDY_SUMMARY post amputation. Further investigation of these 24 hours post amputation ST:STUDY_SUMMARY enriched metabolites revealed that these metabolites were largely associated ST:STUDY_SUMMARY with increased growth and nucleotide metabolism. This finding is in line with ST:STUDY_SUMMARY the growth of new tissue seen at this timepoint and also suggests that ST:STUDY_SUMMARY generation of nucleotides are a major factor in sustaining this growth. ST:INSTITUTE University of Washington ST:LAST_NAME Patel ST:FIRST_NAME Jeet ST:ADDRESS 1705 NE Pacific St., HSB J-Wing, J405, Seattle, Washington, 98195, USA ST:EMAIL pateljeet1224@gmail.com ST:PHONE 2065431748 ST:SUBMIT_DATE 2022-08-03 #SUBJECT SU:SUBJECT_TYPE Other organism SU:SUBJECT_SPECIES Xenopus tropicalis SU:AGE_OR_AGE_RANGE Stage 41-43 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 21 0hpa_B Timepoint:0hpa Replicate_ID=B; RAW_FILE_NAME=2021-10-15_Wills-38-21_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-21_NEG.mzML SUBJECT_SAMPLE_FACTORS 28 0hpa_G Timepoint:0hpa Replicate_ID=G; RAW_FILE_NAME=2021-10-15_Wills-38-28_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-28_NEG.mzML SUBJECT_SAMPLE_FACTORS 11 0hpa_K Timepoint:0hpa Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-11_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-11_NEG.mzML SUBJECT_SAMPLE_FACTORS 35 0hpa_L Timepoint:0hpa Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-35_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-35_NEG.mzML SUBJECT_SAMPLE_FACTORS 16 0hpa_M Timepoint:0hpa Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-16_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-16_NEG.mzML SUBJECT_SAMPLE_FACTORS 24 0hpa_O Timepoint:0hpa Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-24_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-24_NEG.mzML SUBJECT_SAMPLE_FACTORS 2 0hpa_P Timepoint:0hpa Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-2_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-2_NEG.mzML SUBJECT_SAMPLE_FACTORS 31 0hpa_R Timepoint:0hpa Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-31_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-31_NEG.mzML SUBJECT_SAMPLE_FACTORS 27 0hpa_S Timepoint:0hpa Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-27_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-27_NEG.mzML SUBJECT_SAMPLE_FACTORS 25 0hpa_T Timepoint:0hpa Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-25_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-25_NEG.mzML SUBJECT_SAMPLE_FACTORS 37 24hpa_K Timepoint:24hpa Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-37_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-37_NEG.mzML SUBJECT_SAMPLE_FACTORS 20 24hpa_L Timepoint:24hpa Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-20_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-20_NEG.mzML SUBJECT_SAMPLE_FACTORS 32 24hpa_M Timepoint:24hpa Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-32_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-32_NEG.mzML SUBJECT_SAMPLE_FACTORS 22 24hpa_O Timepoint:24hpa Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-22_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-22_NEG.mzML SUBJECT_SAMPLE_FACTORS 5 24hpa_P Timepoint:24hpa Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-5_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-5_NEG.mzML SUBJECT_SAMPLE_FACTORS 10 24hpa_R Timepoint:24hpa Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-10_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-10_NEG.mzML SUBJECT_SAMPLE_FACTORS 8 24hpa_S Timepoint:24hpa Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-8_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-8_NEG.mzML SUBJECT_SAMPLE_FACTORS 17 24hpa_T Timepoint:24hpa Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-17_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-17_NEG.mzML SUBJECT_SAMPLE_FACTORS 12 3hpa_B Timepoint:3hpa Replicate_ID=B; RAW_FILE_NAME=2021-10-15_Wills-38-12_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-12_NEG.mzML SUBJECT_SAMPLE_FACTORS 23 3hpa_G Timepoint:3hpa Replicate_ID=G; RAW_FILE_NAME=2021-10-15_Wills-38-23_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-23_NEG.mzML SUBJECT_SAMPLE_FACTORS 26 3hpa_K Timepoint:3hpa Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-26_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-26_NEG.mzML SUBJECT_SAMPLE_FACTORS 4 3hpa_L Timepoint:3hpa Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-4_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-4_NEG.mzML SUBJECT_SAMPLE_FACTORS 9 3hpa_M Timepoint:3hpa Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-9_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-9_NEG.mzML SUBJECT_SAMPLE_FACTORS 18 3hpa_O Timepoint:3hpa Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-18_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-18_NEG.mzML SUBJECT_SAMPLE_FACTORS 30 3hpa_P Timepoint:3hpa Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-30_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-30_NEG.mzML SUBJECT_SAMPLE_FACTORS 14 3hpa_R Timepoint:3hpa Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-14_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-14_NEG.mzML SUBJECT_SAMPLE_FACTORS 6 3hpa_S Timepoint:3hpa Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-6_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-6_NEG.mzML SUBJECT_SAMPLE_FACTORS 7 3hpa_T Timepoint:3hpa Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-7_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-7_NEG.mzML SUBJECT_SAMPLE_FACTORS 29 Tips_B Timepoint:Tips Replicate_ID=B; RAW_FILE_NAME=2021-10-15_Wills-38-29_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-29_NEG.mzML SUBJECT_SAMPLE_FACTORS 33 Tips_G Timepoint:Tips Replicate_ID=G; RAW_FILE_NAME=2021-10-15_Wills-38-33_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-33_NEG.mzML SUBJECT_SAMPLE_FACTORS 15 Tips_K Timepoint:Tips Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-15_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-15_NEG.mzML SUBJECT_SAMPLE_FACTORS 19 Tips_L Timepoint:Tips Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-19_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-19_NEG.mzML SUBJECT_SAMPLE_FACTORS 3 Tips_M Timepoint:Tips Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-3_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-3_NEG.mzML SUBJECT_SAMPLE_FACTORS 13 Tips_O Timepoint:Tips Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-13_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-13_NEG.mzML SUBJECT_SAMPLE_FACTORS 38 Tips_P Timepoint:Tips Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-38_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-38_NEG.mzML SUBJECT_SAMPLE_FACTORS 1 Tips_R Timepoint:Tips Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-1_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-1_NEG.mzML SUBJECT_SAMPLE_FACTORS 34 Tips_S Timepoint:Tips Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-34_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-34_NEG.mzML SUBJECT_SAMPLE_FACTORS 36 Tips_T Timepoint:Tips Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-36_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-36_NEG.mzML #COLLECTION CO:COLLECTION_SUMMARY Tadpoles were anesthetized with 0.05% MS-222 in 1/9x MR and tested for response CO:COLLECTION_SUMMARY to touch prior to tissue collection. For uninjured tips (Tips), a sterilized CO:COLLECTION_SUMMARY scalpel was used to amputate 500µm of the posterior tip. For 0 hours post CO:COLLECTION_SUMMARY amputation (hpa) samples, the posterior third of the tail was amputated followed CO:COLLECTION_SUMMARY by collection of tail tissue 250µm anterior to the initial wound. For 3 and CO:COLLECTION_SUMMARY 24hpa, 250µm of tissue, including the regenerating tissue, was collected. 10 CO:COLLECTION_SUMMARY replicates of 25 tails (8 replicates for the 24hpa timepoint) were collected. CO:COLLECTION_SUMMARY For each sample, media was removed, and samples were frozen on dry ice within CO:COLLECTION_SUMMARY 5-8 minutes from the first amputation. CO:SAMPLE_TYPE Tails #TREATMENT TR:TREATMENT_SUMMARY No applicable #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Aqueous metabolites for targeted LC-MS analysis were extracted using a protein SP:SAMPLEPREP_SUMMARY precipitation method similar to the one described elsewhere (Mathon et al., SP:SAMPLEPREP_SUMMARY 2019; Meador et al., 2020). Samples were first homogenized in 200 µL purified SP:SAMPLEPREP_SUMMARY deionized water at 4 ˚C, and then 800 µL of methanol containing 6C13-glucose SP:SAMPLEPREP_SUMMARY and 2C13-glutamate (reference internal standards) was added. Afterwards samples SP:SAMPLEPREP_SUMMARY were vortexed, stored for 30 minutes at -20 ˚C, sonicated in an ice bath for 10 SP:SAMPLEPREP_SUMMARY minutes, centrifuged for 15 min at 14,000 rpm and 4 ˚C, and then 600 µL of SP:SAMPLEPREP_SUMMARY supernatant was collected from each sample. Lastly, recovered supernatants were SP:SAMPLEPREP_SUMMARY dried on a SpeedVac and reconstituted in 1.0 mL of LC-matching solvent SP:SAMPLEPREP_SUMMARY containing 2C13-tyrosine and 3C13-lactate (reference internal standards). SP:SAMPLEPREP_PROTOCOL_FILENAME JPatel_LC-MS_Methods.pdf #CHROMATOGRAPHY CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters XBridge BEH Amide XP CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE JPatel_LC-MS_Methods.pdf #MS MS:INSTRUMENT_NAME ABI Sciex 6500+ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:MS_COMMENTS MS data acquisition was performed in multiple-reaction-monitoring (MRM) mode. MS:MS_COMMENTS LC-MS system was controlled using AB Sciex Analyst 1.6.3 software. Measured MS MS:MS_COMMENTS peaks were integrated using AB Sciex MultiQuant 3.0.3 software. The LC-MS assay MS:MS_COMMENTS was targeting 361 metabolites (plus 4 spiked reference internal standards). MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Intensity MS_METABOLITE_DATA_START Samples 0hpa_B 0hpa_G 0hpa_K 0hpa_L 0hpa_M 0hpa_O 0hpa_P 0hpa_R 0hpa_S 0hpa_T 24hpa_K 24hpa_L 24hpa_M 24hpa_O 24hpa_P 24hpa_R 24hpa_S 24hpa_T 3hpa_B 3hpa_G 3hpa_K 3hpa_L 3hpa_M 3hpa_O 3hpa_P 3hpa_R 3hpa_S 3hpa_T Tips_B Tips_G Tips_K Tips_L Tips_M Tips_O Tips_P Tips_R Tips_S Tips_T Factors Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips 1C13-Citrulline 2_3-Dihydroxybenzoic Acid 2/3-Phosphoglyceric Acid 2-Aminoadipate 181122.3293 208997.3622 110016.6921 155134.7792 94536.1061 212526.0488 67385.4100 103329.1891 63091.8720 76579.0826 117982.6739 261764.2023 87707.4144 99496.3109 92453.0486 61873.4829 73559.2573 57732.8420 466914.0241 293261.0693 221698.2091 314143.1065 332002.8825 37045.5933 138547.1760 163548.4333 119398.9856 190485.8309 17349.3034 37747.6655 27965.0067 20201.3152 33817.4031 21695.1741 29970.3814 22095.9320 41684.4336 22496.4066 2-Hydroxyglutarate 2-Hydroxyisobutyrate/2-Hydroxybutyrate 2-Hydroxyisovaleric Acid 2-Hydroxyphenylacetate 2-isoPropylmalic Acid 2-Methylglutaric Acid 2N15-Urate 2N15-Xanthine 2-Oxobutyrate 2-oxo-Isocaproic Acid 3/4-Hydroxyphenylacetic Acid 3-(4-Hydroxyphenyl)Propionate 3C13-Lactate 33920057.0600 33053201.3700 35046044.0100 58372689.3400 36046970.7700 43132585.7500 35304631.3400 33588676.5800 57324006.6700 35527133.4200 43669712.5600 57186551.3700 34324119.8900 34621747.2900 38326971.4200 39246439.1100 37038604.1300 44132388.0300 59845071.1300 51812714.5700 60145657.0100 48441933.3500 53197026.5100 36433940.2500 32465618.9500 36643280.3500 37210936.9700 46386594.0000 33710086.1800 33895061.9500 35594991.9700 76345108.2200 34707213.1300 37789203.8500 51714541.4000 34083899.2100 37392263.7700 32583800.7200 3HBA 3-Hydroxyanthranilic Acid 3-Hydroxycinnaminic Acid 3-Hydroxyisovaleric Acid 3-Hydroxypropionic Acid 5789.9054 17351.1725 10884.5622 23187.1447 14285.2079 3567.9762 18567.8322 9565.4010 17129.0553 10702.1569 9718.2942 31908.4983 6468.3233 8677.0201 11479.1436 19671.1607 27209.4381 23875.1948 16635.5102 22333.8776 29150.8783 25823.4617 20214.2764 21626.5579 7840.4939 23570.0823 30826.7919 22680.9371 4865.6020 19800.2756 17239.5204 6076.3679 15437.5396 12161.9359 18451.8992 25153.4223 8100.0695 12904.9531 3-Indoxyl Sulfate 3-isoPropylmalic Acid 3-Methyl-3-Hydroxyglutaric Acid 17201.9581 15833.0261 25909.4523 53048.6966 26322.1030 41163.8034 32917.0339 17719.5685 55661.3994 25831.1201 30389.2873 63805.0913 15744.6163 18240.8451 51752.6108 40121.3927 41508.9699 60273.2776 59855.9914 31108.5468 48135.6300 59357.9409 61144.5397 23875.2571 21074.1723 32397.5265 45194.8454 56781.1733 16292.0626 14692.4422 23208.4889 67399.5686 31588.5880 33801.9287 37704.2986 37202.1101 29834.6807 12561.9050 3-Sulfinoanaline 4C13-3HBA 4C13-Pentothenate 4-Hydroxy-3-Nitrophenylacetate 4-Hydroxybenzoic Acid 156246.6142 80296.8478 312239.8598 192163.5790 266982.6111 250759.0822 317897.3224 282627.3415 266586.0143 440319.1907 128986.4881 190214.5965 89777.2062 262932.6273 88207.0605 231519.0936 188602.7924 209052.3033 316906.1040 1331870.3180 373980.2590 411759.2756 502542.9428 336051.9010 169203.9045 171459.4749 207497.1007 96939.7412 91425.0533 75811.3972 161467.8505 459488.0894 143928.3339 243440.1254 268815.8500 378381.7777 163763.2517 198558.4844 4-Pyridoxic Acid 26077.5040 28956.9090 24883.6709 38467.4674 30566.5346 31359.8595 29919.5821 22338.0741 19974.2343 28067.3538 32193.3995 35259.2304 24665.6184 21078.6488 36348.9800 25662.5432 46093.0459 40296.8470 34289.0452 20241.0163 20268.6439 38876.2367 28535.8106 30067.3481 22555.6118 28640.4128 23561.3787 21368.0219 26017.4025 24179.0350 28877.0429 45076.8267 26976.4507 82658.4889 22252.6759 31212.8069 28895.0344 25311.4872 5-Hydroxyl-Indole-3-Acetic Acid 5-Hydroxymethyl-2^-Deoxyuridine 5-Methyluridine 6C13-Glucose 20514448.5400 20684284.0000 22018352.6400 37656531.3500 23419195.7900 33192081.9900 22993090.7000 20047861.9200 38672357.4900 23241448.3800 28588103.2000 41462167.2100 19975639.4400 23014443.1400 27319332.8900 26331265.1800 25078863.1600 34663443.2500 41328615.0400 35499094.3100 40330312.3700 32175447.2700 35472125.2400 25294540.6000 19776906.1700 23853436.4700 24498684.3700 33458793.3400 20436788.7200 19532042.5300 23218310.7200 57225182.3100 23107551.5700 25225841.6500 30593350.2900 22901059.4300 25315955.5900 18607237.2000 6-Phosphogluconic Acid Acetylphosphate Adenine 167323.5731 382682.6264 248201.9322 450401.2395 207975.2118 257495.2299 140185.1081 280999.0716 166460.7278 256157.8090 449411.1792 317104.4692 303096.5772 158322.5373 172322.6615 182035.1500 168291.2820 119653.2482 225185.7797 195439.9950 314952.2261 204213.0460 251922.7932 55303.5772 179376.6650 151521.0394 114579.4761 123505.6753 294883.7983 647842.9128 197688.5213 440120.8452 307976.4506 256485.9932 378954.2258 262770.1005 720537.7531 446149.2163 Adenylosuccinate 32067.2141 56310.6112 24179.1770 83209.5292 26352.1729 28038.4319 22474.4894 55708.8939 29595.3161 36602.5419 80758.3112 82297.3724 86704.1598 3498.8041 35764.4261 42664.6743 53622.6970 55686.8118 34886.1483 10340.1300 74661.9453 43189.4911 46865.7832 743.1844 54606.7378 31287.4169 20704.5227 24708.3556 35873.4178 52916.4205 15317.6823 17064.3705 18186.2047 18297.3854 41729.3642 14280.5873 37793.3703 35440.6506 Adipic Acid / 3-Methylglutaric Acid ADP Allantoin Allopurinol Alpha-Ketoglutaric Acid alpha-Ketophenylacetic Acid alpha-Tocopherol AMP Anthranilic Acid Arabitol/Xylitol Arachidonate 567631.1911 527593.0834 561993.5604 579743.3466 645281.5649 441031.1594 221102.7744 553604.0065 390635.7214 460490.7585 708235.5712 876499.6475 476380.6409 30681.4389 403526.5304 415852.6658 235168.4431 457224.9775 678919.8479 61537.8543 695616.9696 907996.5020 941636.2096 14911.6951 451702.0962 571695.4473 325367.8569 471660.7314 291011.1709 441196.4907 299569.8001 398066.9794 357945.6840 394235.6188 454409.3326 257915.6838 436209.2689 389628.1512 Ascorbic Acid (Vit. C) ATP Azelaic Acid 332004.1210 298834.8029 395143.1062 511109.6989 339182.2587 224447.5234 309262.1378 282391.0205 456386.0595 322866.4162 436495.9830 675431.5003 332271.3897 336370.4956 477164.3621 340478.4873 413356.3361 226884.3042 675173.1702 393923.7442 433081.7891 569880.8571 520756.6479 237964.1873 287234.4940 414982.5184 463752.5214 413903.5417 330343.0688 484182.1576 364723.9960 1984687.1040 418717.5703 594506.4350 427384.7774 1000458.1010 311452.8460 291494.0183 beta-Muricholic Acid Biotin cGMP Chenodeoxycholate Cholesteryl Sulfate 340394.3219 203972.4876 784432.3179 347376.2224 393469.8685 325661.8159 142028.5991 389633.8103 303759.0559 314346.3619 581509.3620 380407.9484 214905.0493 130581.5150 361085.7273 267629.8234 328205.8534 238941.2920 258553.8026 26017.4260 305982.8214 762140.4654 810598.5216 102646.0949 214776.2166 296218.7077 190651.6683 380473.5320 143863.0230 181645.4895 292289.8057 18417.4965 530357.1879 476987.5808 428794.1995 247103.5207 286275.3369 262064.4152 Cholic Acid cis-Aconitate Citraconic Acid 38728.6797 51976.4604 55660.5670 47579.6988 38214.8511 48860.0583 82782.5322 43977.5910 48485.8366 43025.7823 34859.5059 48994.3376 49995.6279 41332.0209 69960.2482 57036.4105 69078.0480 80827.7989 56281.1498 98614.7353 49489.3069 52795.1943 44063.6331 48662.9356 45372.2594 55673.0785 58614.2567 57750.5714 38282.2601 29284.2762 63730.9840 84207.5928 62381.0644 67564.9500 38642.0861 78591.5112 43565.7061 79937.4108 Citramalic Acid Citric Acid Citrulline 142989.5106 215403.7464 174085.0143 92193.3154 154656.3244 131793.4870 153298.3577 139756.9404 42578.2203 385783.7855 140952.0823 176849.3820 116474.3283 93480.5817 124886.1221 115397.3090 114552.2510 102275.1075 153264.0459 154071.9884 1146550.3590 172933.5791 151377.3495 30120.6719 93867.2952 98386.7781 102470.5855 207269.4318 65484.6126 69406.3964 107457.8906 314943.5121 258156.7564 126002.0681 93815.6607 124766.7647 91258.0749 76985.5501 CMP 53625.1643 74192.6270 67718.0840 50359.3470 67826.7489 60248.5855 72176.9303 62710.5493 46926.0187 81126.8184 70794.2722 37783.4487 69940.2765 82330.8299 66105.3549 51743.3711 61017.9495 71817.9174 70273.4855 32502.5722 52153.3259 57035.9700 62452.5199 67280.9942 68112.6844 62106.4846 58727.6393 51831.2889 77665.0229 80220.3454 71013.8661 34550.5933 69503.0138 58642.4052 52742.7170 72383.6264 80676.6161 72514.9453 Cortisol CTP Cystathionine Cysteine-S-Sulfate DATP DCDP DCMP 12498.6023 10694.6385 18247.0445 3767.7643 15863.8419 1834.4235 7885.7212 2430.6115 2880.9887 20413.8521 27608.9918 13253.7086 5866.3853 12451.3131 11624.4963 7077.8845 5360.5099 15428.5284 15141.6267 10975.1563 15257.1639 29752.3384 5806.4329 4464.5616 4493.2203 5982.5882 1389.9057 3447.7356 dCTP Deoxycholic Acid DHAP/D-GA3P 99686.8569 70888.6333 238277.3751 118347.5679 114224.9599 128404.4794 221469.0037 67493.9502 103113.5371 118832.2012 108623.3972 148148.5764 105758.0199 92763.9006 166085.2302 143837.2834 131164.6409 178553.8419 204196.3175 168652.4629 98736.7949 164999.3502 166059.0784 117754.4298 87707.3008 199956.1261 116295.5810 173103.0383 82397.0396 75756.6929 164282.9936 188586.5730 165024.5657 145057.4425 84793.4196 278620.1383 133231.9603 107017.9029 D-Leucic Acid Dopamine DTMP DUMP DUTP Erythronic/Threonic Acid Erythrose Erythrose-4-Phosphate Ethylmalonic acid F16BP/F26BP/G16BP Fructose Fumaric Acid G1P/F1P/F6P G6P gamma-Aminobutyrate 16611.1071 12357.1210 13679.9245 25368.0038 12762.3304 19864.7510 12287.9511 13522.0020 20440.4142 12357.0106 25586.5763 26328.1628 16371.7611 14114.3236 19993.4239 18170.9962 16155.3829 18388.1534 26331.2730 23058.4705 24659.5699 22850.6295 26257.6589 10017.6037 13804.4110 10957.0871 11230.3775 14786.3955 10335.5534 11864.4915 11134.5115 17986.5677 12099.3888 12018.9203 19973.2082 13505.7580 12932.7329 10432.3896 gamma-Tocopherol GDP Gentisate Geranyl Pyrophosphate Gibberellin Glucoronate 25960.7343 28175.5891 19917.2137 58595.6521 28275.4823 43601.7676 20990.3734 37059.9443 35224.5761 29581.3480 123543.7063 146495.0822 78808.0802 41561.3208 60579.5345 59996.8553 50206.5049 60952.9313 46572.1354 31873.3596 47821.1160 40100.9791 45585.5674 13435.9942 29013.0053 28102.6391 17391.4664 23543.9876 37646.2439 43827.6940 51578.1638 210605.8103 50368.7980 61089.6879 96260.8978 50581.2437 68251.6243 62817.7414 Glucosamine-6-Phosphate Glucose 88077.2630 105175.9066 89867.0155 149845.9827 83159.3107 138693.4087 78361.0462 85967.3161 135311.4013 86031.2536 142575.3025 223796.1119 95441.2512 92334.2083 113416.4270 104478.2644 92790.0678 121210.2758 179235.5122 145240.6084 168966.3486 146738.5361 174777.7078 69050.9015 81504.5208 97359.5440 83003.2883 112745.4505 82450.2803 87428.1224 79374.0016 254844.7639 86980.2073 100011.3248 118954.3825 100214.9225 106380.4308 75194.0071 Glutaric Acid 66696.3003 67041.0080 76581.7693 122598.0775 81454.7430 96530.7586 136625.0473 53310.4812 125198.6190 71226.8271 94239.9321 142899.4778 54981.6260 66274.5335 142736.4791 92280.4683 108068.2995 118622.0808 148425.1119 61517.1243 104585.7369 152770.4541 133271.8975 87415.7904 60311.9055 99397.8285 123901.4065 132671.3235 78267.3994 55854.0138 102747.8583 185300.4637 106044.7472 131376.1630 111753.2495 118107.7805 92769.1700 65386.6117 Glyceraldehyde Glycerate Glycerol-3-P Glycochenodeoxycholate Glycocholate Glycolic acid 9822.0616 8345.9693 13162.9059 16727.6869 8048.1604 10212.0949 14947.2763 10299.4257 12926.3573 9315.7659 8396.1408 17721.8568 7669.5158 10559.8173 12274.6609 11663.8826 11364.3351 14350.1724 16291.7853 51916.3739 12300.2261 13625.1269 17001.6848 8286.7475 8719.4983 13033.6983 14073.2060 13840.4708 10741.0983 8084.3590 8449.1105 4104.0685 9443.7251 14635.1093 11890.9847 15733.3056 9806.1601 9110.8912 GTP Guanidinoacetate Hippuric Acid Homogentisate Homovanilate Hydrocinnamic Acid Hypoxanthine 494598.3596 850447.2026 587339.5643 772068.3084 626908.1324 697486.1898 449870.8013 574751.2993 453191.5637 493282.7292 1049956.5740 1399671.3040 784501.5690 681986.8986 976635.2869 901529.2651 695639.3780 797618.4299 1291509.6290 997182.0495 1177804.9680 1499222.3810 1518711.8840 141947.3929 718610.6552 803447.0203 468294.4528 722331.9772 160442.6702 316648.5454 152520.7699 368789.5788 227826.5297 188741.2553 163407.7359 194051.4302 165289.6720 131799.3876 IMP Indole-2-Carboxylic Acid Indole-3-Acetic Acid Indole-3-Carboxylic Acid Indole-3-Lactate Indole-3-Propionate IndolePyruvate Inositol 106541.5562 84215.4819 118025.7362 189304.7797 101106.0160 192821.8692 55946.0220 109771.6286 90842.8037 97265.1662 252631.0785 355789.1274 170558.2579 138317.1024 196586.6384 197135.3167 131824.2474 151859.5190 159700.4251 105362.1132 189429.5505 193846.6462 200276.2332 19633.1475 88878.6162 111703.4371 58875.5314 115231.4268 60326.2166 76869.1639 64096.4729 140483.9863 74456.1292 84280.9822 96075.1378 84390.7105 97844.8920 76935.9840 isoValeric Acid /3-Oxobutanoate/4-Oxobutanoate Itaconic Acid 305188.3202 329019.4705 386226.1731 686794.8476 381817.9734 487634.1705 499406.1222 327480.0814 707684.6299 361251.1363 792413.1749 1398105.4100 785412.1454 474625.7320 1183373.1380 1048440.3820 1063818.9580 1179857.2800 854437.5606 681663.0146 692695.9502 832404.5930 936421.7375 382651.1519 275314.2642 434728.0797 548786.2018 650743.0353 230878.9531 337968.4364 413799.1405 253283.3950 506404.5326 412174.5226 708497.5910 455421.4208 331682.6750 338327.2246 Kynurenic Acid 897749.7368 328896.5880 752483.8694 1716762.5350 508867.6113 1257641.8720 317542.7831 496200.4904 922015.8267 318264.0496 1078725.1000 1326240.6410 539751.5780 748490.0104 608733.4924 193213.0435 243018.1826 404765.3710 1589475.5040 1439463.7370 763529.2061 1197780.8190 1533024.8080 578223.6922 637045.1599 247332.4421 247565.7929 216647.4510 1194955.0840 500293.7673 213771.6549 1904741.3530 412939.4295 1103262.3780 1988425.1630 435390.8300 1317891.6930 291337.2079 Lactate 1044411.6760 1071546.8120 3102418.5530 2362594.0400 1025765.2990 1349759.6530 1134601.9680 882893.8672 1957574.9630 1280127.9900 1890260.4170 2405769.4800 1345539.5710 1494266.3370 1305305.8500 1401260.9660 1490691.6800 942634.8618 3161750.0760 2373324.9770 4275099.8480 2479339.1980 2406531.1880 1469132.7110 951343.4726 991769.0131 1142992.1970 872223.8416 617117.6859 976654.1917 1730764.3380 5686060.8670 1132185.9310 2793344.6170 2276604.0870 1933947.9510 687565.5943 971434.8116 Lactose/Trehalose Linoleic Acid 911261.3681 941038.2336 943545.7377 852629.5476 982944.9310 651447.6680 228215.2232 773018.6716 596820.6241 711344.5068 820677.2853 998572.4141 553671.4910 22188.2691 503613.0143 533209.3936 275276.8799 477163.2494 1095443.6060 81420.8230 1082971.0470 1341234.3480 1446518.8310 7830.7270 704657.8313 864408.7814 475743.0158 786043.2096 652192.4348 960448.5270 612717.9564 800038.8035 693201.5081 754356.4385 847031.6308 548813.9614 874702.6983 803417.6157 Linolenic Acid 106186.4021 118504.4772 120746.9399 129753.4715 123651.0173 89487.4319 32156.3880 98866.7529 83654.9309 91206.6933 108976.7931 152900.6637 66773.4706 26066.5381 64408.2439 75424.5206 33977.3216 73431.1185 136546.0864 18283.2642 140052.5990 183972.0369 201567.9612 51191.4439 87392.9861 114778.9485 63834.8893 98924.6225 77566.9362 117574.5754 79075.8841 193183.7555 89538.8901 102070.7692 112634.4539 84968.9902 114732.0712 103626.5961 L-Mandelic Acid L-Tartaric Acid Malate Maleic Acid 411298.1349 325171.0757 503809.1122 251153.1558 372335.9242 310921.7864 513985.0755 337693.9838 250936.5887 557065.7658 385565.4767 332551.5176 357108.3273 267826.4234 492505.2462 371609.5033 372526.5894 367582.5920 878570.0815 748740.1513 274270.2433 325372.0862 435403.6495 419805.2455 329168.4474 361945.3429 414092.7610 301425.9519 356437.2344 314365.4240 588353.9127 386216.0598 365042.8666 518440.8577 271216.9021 418508.7322 521903.1911 379618.9060 Malondialdehyde Malonic Acid Mannitol Mannose Margaric Acid 67212.1104 28780.5759 105746.8522 95238.7037 44403.2230 68506.6948 34776.2080 31755.3958 87989.8883 48168.4904 61980.9832 129993.0292 26189.4805 52501.5739 56112.9442 85887.8553 67904.3642 73092.0146 180277.3309 72780.5347 91050.1708 99293.8613 125728.9252 44097.9529 49539.2916 66047.3318 47714.0580 89151.6534 41243.2309 29024.5255 44384.6114 114295.5310 44120.5267 67283.2864 86832.1395 68349.5841 50927.3546 35449.2304 Melatonin Methylmalonate MethylSuccinate Mevalonate MOPEG Sulfate Myristic Acid N-Ac-Alanine N-Acetyl-Aspartate (NAA) N-Acetyl-Aspartyl-Glutamate (NAAG) 93665.6011 78552.5530 95815.8609 89680.4697 62528.8179 282680.7820 37209.5667 71413.4565 266824.8363 166873.6598 83366.1601 172465.3897 69895.0236 141141.7714 237663.5653 307284.4003 108801.5566 132437.9729 272689.5361 231607.3807 204970.3124 130355.1809 304165.0300 119222.3698 55067.6427 113758.4050 194875.3173 175575.3149 103538.7900 122093.7732 107292.7828 57584.8043 54375.5108 238915.6488 351305.4087 33498.9918 93308.3294 99894.2916 N-AcetylGlycine 80965.9112 84673.4399 108130.1901 142633.2496 82412.5773 122305.4588 99534.3627 77972.8525 131670.6398 98759.8253 101890.8141 157090.3527 75649.6715 83849.5094 100513.9393 99700.6424 94905.8314 112973.1837 141946.2693 175965.1746 130711.3368 128527.8645 130546.0437 101027.5412 91730.9125 112993.4276 108609.0034 142796.4367 74398.2270 65468.2970 82267.4913 48095.7315 100253.6012 125021.7792 115553.5937 118796.2230 110727.3325 73046.3927 N-Acetylneuraminate 293084.9733 372747.1409 223441.7370 358090.1845 225930.7029 366884.1017 137447.5081 300225.6075 141168.4998 299412.3489 445248.0171 376372.4085 333733.0153 170452.8209 293710.9594 289219.1884 279793.4781 208558.0613 327631.6926 219357.9148 289539.1073 309002.0557 527758.1234 22029.6952 199558.0217 195408.5303 120838.0250 214669.1440 92677.4034 138406.5670 69948.2317 156091.3239 108980.0377 103462.9940 72882.5570 92115.1581 125858.4191 112291.9156 N-Ac-Glutamate 35976.9796 28987.7963 26803.9051 19785.1886 20719.1357 27404.2030 25893.0988 26588.8927 22607.8119 23007.3951 34492.6392 39315.4815 32466.0828 25183.3927 38263.0366 37054.2273 29670.8348 23760.5544 38106.3343 28285.8728 28846.8334 35495.8299 32351.4629 15243.5295 24644.1307 30645.2479 26761.4790 24970.1558 24912.6626 25861.0016 23328.3352 34660.3398 25235.9808 22994.4190 18768.9118 30063.9408 21688.2258 19289.6248 N-Ac-L-Glutamine N-Ac-Methionine N-Ac-Phenylalanine N-Ac-Tryptophan N-Ac-Tyrosine NADH NADP N-Carbamoyl-B-Alanine n-Formylmethionine Nicotinic Acid n-isoButyrylglycine n-isoValerylglycine OH-Phenylpyruvate o-Phosphoethanolamine Orotate 18664.3595 20037.0876 45193.8780 30840.0124 30349.9590 39802.3654 37361.5992 22140.9046 20833.7035 19837.7821 88082.0067 79444.8903 48469.8215 24972.9412 76561.3681 52229.0674 38990.5306 27648.8684 54067.5876 111426.4760 54620.3076 59004.2379 57272.4385 24640.4125 40143.8286 28625.3161 21954.2989 19526.2097 14598.6933 16849.5573 25406.5010 117218.7254 22969.4305 44969.3537 39950.6226 29438.5747 35399.0728 17242.2125 Oxalacetate 373718.4011 363311.0992 400724.3065 675881.6308 438573.5909 561149.3762 387352.9344 357121.0664 675073.0076 383694.8957 491453.8551 665457.8018 372565.4126 382236.6554 438636.1576 426181.7391 430729.5363 587986.2361 719656.8484 640226.8475 664225.9957 550514.0583 643920.2195 430523.6122 366173.0061 415204.6450 440667.7939 529856.2725 369507.8360 378808.5277 394089.1770 704594.4733 394346.0273 425700.9749 611706.8917 373914.9149 459378.3498 340546.9713 Oxidized Glutathione Oxypurinol Palmitic Acid 297085.8565 286169.0214 240630.6476 321236.5667 217047.2000 197125.2901 163483.7919 173611.1147 188926.6471 162313.7040 228897.2754 286131.9246 196197.1867 151035.0951 187465.4871 181494.4749 238374.6277 198207.9530 295350.3059 98994.6081 239879.9445 240785.0195 271278.5025 75283.8113 199211.7985 212405.0427 143053.4297 184917.4499 234310.7661 234174.4062 151582.4362 44306.1111 231195.1911 296371.7432 214846.3636 267031.2465 190115.5097 175994.2583 p-Coumaric Acid Pentothenate 238302.7002 196941.9836 137077.5888 249623.7428 126647.9387 318742.7972 62659.9064 151779.8655 98281.8746 93272.1974 168897.3726 197259.5645 107874.1505 75597.8179 96732.2385 96428.9646 70526.4646 85208.7262 363587.9457 232179.9579 200652.9783 343351.2734 497750.8619 30285.8040 116608.9160 162017.0413 70742.0193 103219.8157 141102.6992 193570.9063 97735.2630 323155.6942 115853.4348 104105.2302 139827.0634 93965.9570 134246.0502 110729.1872 PEP PGE Phenylacetic Acid 7242.7673 6188.3482 12399.9129 8811.2951 6830.3711 6532.2524 10066.1302 7074.5649 11182.1035 7816.2493 5964.7321 15709.6579 8614.0702 8544.4704 8033.1829 6459.1579 10869.6391 13007.4407 12194.5492 8327.0885 9555.0214 8379.5786 12200.5196 11107.9065 5479.7397 9663.4963 6346.2342 8231.4706 11714.9516 8152.1983 11652.9164 20167.1099 7662.9390 13025.3773 17010.6411 9914.2140 10418.9315 10034.5505 Phenylacetylglutamine Phenyllactic Acid Phosphoadenosine Phosphosulfate Phosphoserine Picolinic Acid PPA PRPP Pseudouridine 76656.1043 49867.3251 8714.1989 10660.6025 5075.7845 13580.4056 3467.1846 6394.1250 5842.1645 5721.9691 14465.4800 28409.6836 12783.8401 11818.1173 13085.6722 16509.1393 13384.5156 11205.8303 138575.3396 211470.5158 15069.7239 14618.4859 18006.5907 3058.6944 8576.1400 8649.8267 7974.7585 9672.9268 50374.0663 72271.8265 6525.2380 15882.3746 6293.3606 8361.1516 10033.1982 7704.3029 8367.5540 4107.7118 Pyridoxal-5-P Pyruvate 65868.9690 72636.6973 93976.4999 79973.2563 57264.3788 100305.1348 27333.7621 62345.6496 34794.3965 61148.1629 88762.1323 88877.7698 89168.4006 70262.9885 96154.2833 65548.6005 64990.2752 57016.5686 121411.0502 74579.5407 91208.0689 145420.8478 166652.3379 25475.5452 48875.9925 48737.8391 45365.9323 57791.3846 28665.2043 47904.8063 47444.0676 48793.2533 50510.2431 85176.9551 42450.4070 39714.0139 45454.5707 55521.8678 Quinolinic Acid Reduced Glutathione 1974932.5980 1837212.2250 390650.0243 3628230.8830 788366.0678 2448461.4230 212514.0987 1250412.8020 799713.5355 444269.0538 3626086.2230 6879317.5600 1888777.6120 804760.1086 1785059.6470 1850569.5090 1010220.3650 1430291.3020 3927604.1760 3730533.2680 2914613.2160 2504111.0900 4223971.9630 91963.0514 735517.6123 77326.3991 283823.3299 721764.5152 682024.1799 1038760.7970 145013.1502 2654205.5200 147939.9697 204364.9438 1101334.3070 99131.0773 717797.6307 283792.7024 Retinoic Acid Ribose-5-P Ribulose 5-Phosphate Sedoheptulose 7-Phosphate Shikimic Acid Sorbitol 19960.0883 942268.8516 55503.1470 614001.3463 16527.4946 214378.3875 22789.5626 11347.3463 44102.2284 26648.2921 180604.6604 137403.9539 20313.7195 25326.0993 91064.6345 40368.2324 27419.3387 58287.2839 113869.1094 279156.5481 677780.2635 148566.4079 243123.3715 20667.7237 16800.8614 22440.6762 24070.5825 88026.9134 13476.6955 12009.5320 25769.2690 369930.3982 33457.8718 62605.3018 97785.6304 28994.3216 37212.0196 11386.2247 Suberic Acid 157048.9610 144023.9044 253123.0860 225409.1392 183532.5508 139640.2151 167985.4671 162635.6816 205010.5067 137704.7889 216823.7471 327133.7791 163173.9517 206759.4184 306580.7574 191728.9363 215341.5603 113416.7184 309283.3942 172362.3633 229494.8176 301099.7390 251626.2783 122768.7224 134842.4321 195681.0056 245207.5090 196538.5501 177833.2337 135385.1442 179575.9335 807239.0993 215242.2455 275722.9032 180807.0788 364734.0049 139334.8449 161919.4176 Succinate 776343.9574 737718.7732 1364841.6740 1956913.0460 1010471.5960 1782351.2910 2035591.0440 710066.5910 1524738.8520 898212.6844 1273850.7150 2331198.9310 569717.3911 688661.4526 1291519.1150 1551232.4130 1373521.4520 1977703.2440 2215828.0160 1233178.4000 1795211.3340 2691812.8390 2493331.1680 895257.5151 634357.8987 1161283.2140 582902.0277 2138740.2410 1025477.9710 1164494.1720 1654100.8100 2796185.1690 1832503.2500 2288156.9780 2422197.2610 2868071.7710 1676237.2380 1255573.1080 Sucrose 154487.9821 247875.4346 391926.3280 307829.7873 207059.0199 388503.4839 248868.7461 285197.7461 210429.3316 233384.7486 376638.1254 409245.5213 266574.0723 173421.5064 345969.2594 263749.8150 198540.7220 721160.6535 271753.9723 1124205.0430 627792.0829 466123.3256 443141.7638 81106.9585 250297.5177 256915.2576 201351.8800 253086.9254 118476.5802 253433.8780 226881.8975 465050.6040 258842.9153 306915.6015 347646.7399 354455.0703 225908.5583 216758.8599 Tauro-alpha/beta-Muricholic Acid Taurocholate Tetrahydrobiopterin Theophylline Threitol Thymidine Thymine trans-Aconitate TTP UDP UDP-GlcNAc 598321.1298 531359.9618 405348.7298 455747.8609 333594.9338 644944.8044 212806.0930 428126.0297 308298.3626 338620.7288 697272.6962 1002364.9290 476080.8112 334261.0610 538609.7086 550482.6517 363866.5533 370875.7627 586105.4883 504627.3787 420554.6112 645658.5564 736554.9986 49159.8115 346840.3681 416722.3301 222071.3520 374544.2510 395223.7299 502815.0295 253687.7180 425956.5827 302879.1402 324349.2260 385411.6371 301192.7995 364051.6699 330866.8468 UDP-Glucose 1503537.7510 1229666.8620 1055212.5220 1839291.7550 860213.0607 1909047.3120 473471.7258 1054437.8320 774045.0352 916513.5595 1920719.2710 3085642.8540 1297201.3050 1009543.1380 1458480.7050 1438720.9170 1014509.6150 944582.6708 2164857.3700 1358952.1930 1776621.3960 1810324.6040 2086839.7910 124267.6119 799722.5240 1038732.2890 528703.2087 1007376.4430 922514.7420 1130270.4130 536694.1433 1907701.5260 621702.1070 747463.3552 946585.7043 606337.7705 840826.8296 708468.4530 Uracil Urate Vanilmandelic Acid Xanthine Xanthosine Xanthurenic Acid 201546.7028 194092.3077 177289.9375 231410.2804 183014.4316 240062.9643 150582.4665 195679.3342 255787.0690 199133.8505 210502.4899 248656.3587 196512.2929 195197.0413 167565.0724 183926.5467 176880.7330 189082.9212 235771.3664 212192.9675 275495.7952 192079.8345 195769.1481 169801.9017 167499.0441 165387.7888 153049.3877 181200.6307 181749.1781 186877.1016 184382.9010 299179.8937 153446.2885 177603.2080 221318.8360 158225.0142 183470.3262 173974.6500 Xylonate Xylose MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1C13-Citrulline 2,3-Dihydroxybenzoic Acid C00196 2/3-Phosphoglyceric Acid C00197/C00597 2-Aminoadipate C00956 2-Hydroxyglutarate C02630 2-Hydroxyisobutyrate/2-Hydroxybutyrate N/A 2-Hydroxyisovaleric Acid N/A 2-Hydroxyphenylacetate C01983 2-isoPropylmalic Acid C02504 2-Methylglutaric Acid N/A 2N15-Urate 2N15-Xanthine 2-Oxobutyrate C00109 2-oxo-Isocaproic Acid C00233 3/4-Hydroxyphenylacetic Acid C05593/C00642 3-(4-Hydroxyphenyl)Propionate C01744 3C13-Lactate 3HBA C01089 3-Hydroxyanthranilic Acid C00632 3-Hydroxycinnaminic Acid C00811 3-Hydroxyisovaleric Acid C20827 3-Hydroxypropionic Acid C01013 3-Indoxyl Sulfate N/A 3-isoPropylmalic Acid C04411 3-Methyl-3-Hydroxyglutaric Acid C03761 3-Sulfinoanaline C00606 4C13-3HBA 4C13-Pentothenate 4-Hydroxy-3-Nitrophenylacetate N/A 4-Hydroxybenzoic Acid C00156 4-Pyridoxic Acid C00847 5-Hydroxyl-Indole-3-Acetic Acid C05635 5-Hydroxymethyl-2'-Deoxyuridine N/A 5-Methyluridine N/A 6C13-Glucose 6-Phosphogluconic Acid C00345 Acetylphosphate C00227 Adenine C00147 Adenylosuccinate C03794 Adipic Acid / 3-Methylglutaric Acid C06104/NA ADP C00008 Allantoin C01551 Allopurinol D00224 Alpha-Ketoglutaric Acid C00026 alpha-Ketophenylacetic Acid C02137 alpha-Tocopherol C02477 AMP C00020 Anthranilic Acid C00108 Arabitol/Xylitol C01904 Arachidonate C00219 Ascorbic Acid (Vit. C) C00072 ATP C00002 Azelaic Acid C08261 beta-Muricholic Acid C17726 Biotin C00120 cGMP C00942 Chenodeoxycholate C02528 Cholesteryl Sulfate C18043 Cholic Acid C00695 cis-Aconitate C00417 Citraconic Acid C02226 Citramalic Acid C00815 Citric Acid C00158 Citrulline C00327 CMP C00055 Cortisol C00735 CTP C00063 Cystathionine C02291 Cysteine-S-Sulfate C05824 DATP C00131 DCDP C00705 DCMP C00239 dCTP C00458 Deoxycholic Acid C04483 DHAP/D-GA3P C00111 D-Leucic Acid C03264 Dopamine C03758 DTMP C00364 DUMP C00365 DUTP C00460 Erythronic/Threonic Acid NA/C01620 Erythrose C01796 Erythrose-4-Phosphate C00279 Ethylmalonic acid N/A F16BP/F26BP/G16BP C00665/C00354/C01231 Fructose C00095 Fumaric Acid C00122 G1P/F1P/F6P C01094/C00085/C00103 G6P C00092 gamma-Aminobutyrate C00334 gamma-Tocopherol C02483 GDP C00035 Gentisate C00628 Geranyl Pyrophosphate C00341 Gibberellin C01699 Glucoronate C00191 Glucosamine-6-Phosphate C00352 Glucose C00031 Glutaric Acid C00489 Glyceraldehyde C00577 Glycerate C00258 Glycerol-3-P C00093 Glycochenodeoxycholate C05466 Glycocholate C01921 Glycolic acid C00160 GTP C00044 Guanidinoacetate C00581 Hippuric Acid C01586 Homogentisate C00544 Homovanilate C05582 Hydrocinnamic Acid C05629 Hypoxanthine C00262 IMP C00130 Indole-2-Carboxylic Acid N/A Indole-3-Acetic Acid C00954 Indole-3-Carboxylic Acid C19837 Indole-3-Lactate C02043 Indole-3-Propionate N/A IndolePyruvate C00331 Inositol C00137 isoValeric Acid /3-Oxobutanoate/4-Oxobutanoate C5H10O2/C4H6O3/C4H6O3 Itaconic Acid C00490 Kynurenic Acid C01717 Lactate C00186 Lactose/Trehalose C00243 Linoleic Acid C01595 Linolenic Acid C06427 L-Mandelic Acid C01984 L-Tartaric Acid C00898 Malate C00149 Maleic Acid C01384 Malondialdehyde C19440 Malonic Acid C00383 Mannitol C00392 Mannose C00159 Margaric Acid N/A Melatonin C01598 Methylmalonate C02170 MethylSuccinate N/A Mevalonate C00418 MOPEG Sulfate N/A Myristic Acid C06424 N-Ac-Alanine N/A N-Acetyl-Aspartate (NAA) C01042 N-Acetyl-Aspartyl-Glutamate (NAAG) C12270 N-AcetylGlycine N/A N-Acetylneuraminate C00270 N-Ac-Glutamate C00624 N-Ac-L-Glutamine N/A N-Ac-Methionine C02712 N-Ac-Phenylalanine C03519 N-Ac-Tryptophan N/A N-Ac-Tyrosine C01657 NADH C00004 NADP C00006 N-Carbamoyl-B-Alanine C02642 n-Formylmethionine C03145 Nicotinic Acid C00253 n-isoButyrylglycine N/A n-isoValerylglycine N/A OH-Phenylpyruvate C01179 o-Phosphoethanolamine C00346 Orotate C00295 Oxalacetate C00036 Oxidized Glutathione C00127 Oxypurinol C07599 Palmitic Acid C00249 p-Coumaric Acid C12621 Pentothenate C00864 PEP C00074 PGE C00584 Phenylacetic Acid C07086 Phenylacetylglutamine C04148 Phenyllactic Acid C05607 Phosphoadenosine Phosphosulfate C00053 Phosphoserine C01005 Picolinic Acid C10164 PPA C00166 PRPP C00119 Pseudouridine C02067 Pyridoxal-5-P C00018 Pyruvate C00022 Quinolinic Acid C03722 Reduced Glutathione C00051 Retinoic Acid C00777 Ribose-5-P C00117 Ribulose 5-Phosphate C00199 Sedoheptulose 7-Phosphate C05382 Shikimic Acid C00493 Sorbitol C00794 Suberic Acid C08278 Succinate C00042 Sucrose C00089 Tauro-alpha/beta-Muricholic Acid N/A Taurocholate C05122 Tetrahydrobiopterin C00272 Theophylline C07130 Threitol C16884 Thymidine C00214 Thymine C00178 trans-Aconitate C02341 TTP C00459 UDP C00015 UDP-GlcNAc C00043 UDP-Glucose C00029 Uracil C00106 Urate C00366 Vanilmandelic Acid C05584 Xanthine C00385 Xanthosine C01762 Xanthurenic Acid C02470 Xylonate C05411 Xylose C00181 METABOLITES_END #END