#METABOLOMICS WORKBENCH gustavo_parfitt_20220906_090259 DATATRACK_ID:3448 STUDY_ID:ST002327 ANALYSIS_ID:AN003796 PROJECT_ID:PR001491 VERSION 1 CREATED_ON October 27, 2022, 1:23 pm #PROJECT PR:PROJECT_TITLE DJ1 KO effect on midbrain organoids PR:PROJECT_SUMMARY DJ1/PARK7 KO human iPSCs and corresponding isogenic controls were differentiated PR:PROJECT_SUMMARY into midbrain organoids. The organoids were collected in different timepoints PR:PROJECT_SUMMARY and submitted to LC-MS/MS for hybrid metabolomics analysis. The objective was to PR:PROJECT_SUMMARY track alterations in glycolysis-related metabolites in different timepoints in PR:PROJECT_SUMMARY the PARK7/DJ1 KO mutation. PR:INSTITUTE Icahn School of Medicine at Mount Sinai PR:LAST_NAME Morrone Parfitt PR:FIRST_NAME Gustavo PR:ADDRESS 1 Gustave L. Levy Pl,, New York, NY, 10029, USA PR:EMAIL gustavo.parfitt@mssm.edu PR:PHONE 212-659-5993 #STUDY ST:STUDY_TITLE Effect of PARK7 gene KO on midbrain organoids ST:STUDY_SUMMARY DJ1 KO was generated in BJsips iPSC and differentiated into midbrain organoids ST:STUDY_SUMMARY with the respective iPSC controls. The midbrain organoids were collected at day ST:STUDY_SUMMARY 40, 100 and 200 after differentiation. ST:INSTITUTE Icahn School of Medicine at Mount Sinai ST:LAST_NAME Morrone Parfitt ST:FIRST_NAME Gustavo ST:ADDRESS One Gustave L. Levy Place, Box 1065 ST:EMAIL gustavo.parfitt@mssm.edu ST:PHONE 212-659-5993 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - CTR 100 1 Group:CTR day 100 RAW_FILE_NAME=S11373 SUBJECT_SAMPLE_FACTORS - CTR 100 2 Group:CTR day 100 RAW_FILE_NAME=S11374 SUBJECT_SAMPLE_FACTORS - CTR 100 3 Group:CTR day 100 RAW_FILE_NAME=S11375 SUBJECT_SAMPLE_FACTORS - KO 100 5 Group:KO day 100 RAW_FILE_NAME=S11376 SUBJECT_SAMPLE_FACTORS - KO 100 1 Group:KO day 100 RAW_FILE_NAME=S11377 SUBJECT_SAMPLE_FACTORS - KO 100 2 Group:KO day 100 RAW_FILE_NAME=S11378 SUBJECT_SAMPLE_FACTORS - KO 100 3 Group:KO day 100 RAW_FILE_NAME=S11379 SUBJECT_SAMPLE_FACTORS - KO 100 4 Group:KO day 100 RAW_FILE_NAME=S11380 SUBJECT_SAMPLE_FACTORS - CTR 40 1 Group:CTR day 40 RAW_FILE_NAME=S11381 SUBJECT_SAMPLE_FACTORS - CTR 40 2 Group:CTR day 40 RAW_FILE_NAME=S11382 SUBJECT_SAMPLE_FACTORS - CTR 40 3 Group:CTR day 40 RAW_FILE_NAME=S11383 SUBJECT_SAMPLE_FACTORS - CTR 40 4 Group:CTR day 40 RAW_FILE_NAME=S11384 SUBJECT_SAMPLE_FACTORS - CTR 40 5 Group:CTR day 40 RAW_FILE_NAME=S11385 SUBJECT_SAMPLE_FACTORS - KO 40 1 Group:KO day 40 RAW_FILE_NAME=S11386 SUBJECT_SAMPLE_FACTORS - KO 40 2 Group:KO day 40 RAW_FILE_NAME=S11387 SUBJECT_SAMPLE_FACTORS - KO 40 3 Group:KO day 40 RAW_FILE_NAME=S11388 SUBJECT_SAMPLE_FACTORS - KO 40 4 Group:KO day 40 RAW_FILE_NAME=S11389 SUBJECT_SAMPLE_FACTORS - KO 40 5 Group:KO day 40 RAW_FILE_NAME=S11390 SUBJECT_SAMPLE_FACTORS - KO 40 6 Group:KO day 40 RAW_FILE_NAME=S11391 SUBJECT_SAMPLE_FACTORS - CTR 40 6 Group:CTR day 40 RAW_FILE_NAME=S11392 SUBJECT_SAMPLE_FACTORS - Blank 11 Group:Blank RAW_FILE_NAME=SQ606_Blank_0 SUBJECT_SAMPLE_FACTORS - Blank 22 Group:Blank RAW_FILE_NAME=SQ606_Blank_1 SUBJECT_SAMPLE_FACTORS - Blank 33 Group:Blank RAW_FILE_NAME=SQ606_Blank_2 SUBJECT_SAMPLE_FACTORS - Blank 44 Group:Blank RAW_FILE_NAME=SQ606_Blank_3 SUBJECT_SAMPLE_FACTORS - Blank 55 Group:Blank RAW_FILE_NAME=SQ606_Blank_4 SUBJECT_SAMPLE_FACTORS - Blank 66 Group:Blank RAW_FILE_NAME=SQ606_Blank_5 SUBJECT_SAMPLE_FACTORS - Blank 77 Group:Blank RAW_FILE_NAME=SQ606_Blank_6 SUBJECT_SAMPLE_FACTORS - Blank 88 Group:Blank RAW_FILE_NAME=SQ606_Blank_7 SUBJECT_SAMPLE_FACTORS - CTR day 200 1 Group:CTR day 200 RAW_FILE_NAME=S09013 SUBJECT_SAMPLE_FACTORS - CTR day 200 2 Group:CTR day 200 RAW_FILE_NAME=S09014 SUBJECT_SAMPLE_FACTORS - CTR day 200 3 Group:CTR day 200 RAW_FILE_NAME=S09015 SUBJECT_SAMPLE_FACTORS - CTR day 200 4 Group:CTR day 200 RAW_FILE_NAME=S09016 SUBJECT_SAMPLE_FACTORS - KO day 200 1 Group:KO day 200 RAW_FILE_NAME=S09017 SUBJECT_SAMPLE_FACTORS - KO day 200 2 Group:KO day 200 RAW_FILE_NAME=S09018 SUBJECT_SAMPLE_FACTORS - KO day 200 3 Group:KO day 200 RAW_FILE_NAME=S09019 SUBJECT_SAMPLE_FACTORS - KO day 200 4 Group:KO day 200 RAW_FILE_NAME=S09020 SUBJECT_SAMPLE_FACTORS - KO day 200 5 Group:KO day 200 RAW_FILE_NAME=S09021 SUBJECT_SAMPLE_FACTORS - Blank 7 Group:Blank RAW_FILE_NAME=SQ515_Blank_0 SUBJECT_SAMPLE_FACTORS - Blank 8 Group:Blank RAW_FILE_NAME=SQ515_Blank_1 SUBJECT_SAMPLE_FACTORS - Blank 9 Group:Blank RAW_FILE_NAME=SQ515_Blank_2 SUBJECT_SAMPLE_FACTORS - Blank 10 Group:Blank RAW_FILE_NAME=SQ515_Blank_3 SUBJECT_SAMPLE_FACTORS - Blank 11_1 Group:Blank RAW_FILE_NAME=SQ515_Blank_4 SUBJECT_SAMPLE_FACTORS - Blank 12 Group:Blank RAW_FILE_NAME=SQ515_Blank_5 SUBJECT_SAMPLE_FACTORS - CTR day 200 5 Group:CTR day 200 RAW_FILE_NAME=S08839 SUBJECT_SAMPLE_FACTORS - CTR day 200 6 Group:CTR day 200 RAW_FILE_NAME=S08840 SUBJECT_SAMPLE_FACTORS - CTR day 200 7 Group:CTR day 200 RAW_FILE_NAME=S08841 SUBJECT_SAMPLE_FACTORS - KO day 200 6 Group:KO day 200 RAW_FILE_NAME=S08842 SUBJECT_SAMPLE_FACTORS - KO day 200 7 Group:KO day 200 RAW_FILE_NAME=S08844 SUBJECT_SAMPLE_FACTORS - KO day 200 8 Group:KO day 200 RAW_FILE_NAME=S08845 SUBJECT_SAMPLE_FACTORS - ISTD 1 Group:ISTD RAW_FILE_NAME=SQ503_ISTD_0 SUBJECT_SAMPLE_FACTORS - ISTD 2 Group:ISTD RAW_FILE_NAME=SQ503_ISTD_1 SUBJECT_SAMPLE_FACTORS - ISTD 3 Group:ISTD RAW_FILE_NAME=SQ503_ISTD_2 SUBJECT_SAMPLE_FACTORS - Blank 1 Group:Blank RAW_FILE_NAME=SQ503_B_0 SUBJECT_SAMPLE_FACTORS - Blank 2 Group:Blank RAW_FILE_NAME=SQ503_B_1 SUBJECT_SAMPLE_FACTORS - Blank 3 Group:Blank RAW_FILE_NAME=SQ503_B_2 SUBJECT_SAMPLE_FACTORS - Blank 4 Group:Blank RAW_FILE_NAME=SQ503_B_3 SUBJECT_SAMPLE_FACTORS - Blank 5 Group:Blank RAW_FILE_NAME=SQ503_B_4 SUBJECT_SAMPLE_FACTORS - Blank 6 Group:Blank RAW_FILE_NAME=SQ503_B_5 #COLLECTION CO:COLLECTION_SUMMARY Midbrain organoids of day 40, 100 and 200 had a media change 2h prior CO:COLLECTION_SUMMARY collection. 5 organoids spheres were added to 1.5 ml tubes and washed in cold CO:COLLECTION_SUMMARY PBS twice. The tubes were them frozen in liquid nitrogen. CO:COLLECTION_PROTOCOL_FILENAME metabolomics_methods.pdf CO:SAMPLE_TYPE Brain #TREATMENT TR:TREATMENT_SUMMARY Organoids bearing PARK7/DJ1 KO mutation were used together with isogenic CTR TR:TREATMENT_SUMMARY cell lines (BJSIPS) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After colection,the organoids were extracted in 1 mL/well of 80:20 (v/v) SP:SAMPLEPREP_SUMMARY methanol:water with 0.01 ng/mL Val-d8 and Phe-d8 internal extraction standards. SP:SAMPLEPREP_SUMMARY extraction solvent was dried under nitrogen gas and metabolite samples were SP:SAMPLEPREP_SUMMARY stored at −80 °C until analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME metabolomics_methods.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The LC column was a Millipore TMZIC-pHILIC (2.1x150 mm, 5μm) coupled to a CH:CHROMATOGRAPHY_SUMMARY Dionex Ultimate 3000TM system and the column oven temperature was set to 25oC CH:CHROMATOGRAPHY_SUMMARY for the gradient elution. A flow rate of 100μL/min was used with the 10 mM CH:CHROMATOGRAPHY_SUMMARY ammonium carbonate in water (A), pH 9.0, and acetonitrile (B). The gradient CH:CHROMATOGRAPHY_SUMMARY profile was 80-20% B (0-30min), 20-80% B (30-31min), 80-80% B (31-42min). CH:CHROMATOGRAPHY_SUMMARY Injection volume was set to 2 μL for all analyses (42min total run time per CH:CHROMATOGRAPHY_SUMMARY injection). CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Dionex Ultimate 3000TM CH:COLUMN_NAME Millipore(TM) ZIC-pHILIC CH:METHODS_FILENAME metabolomics_methods.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE metabolomics_methods.pdf #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Method duration was 30 min with polarity switching data-dependent Top 5method MS:MS_COMMENTS for both positive and negative modes. Spray voltage for both positive and MS:MS_COMMENTS negative modes was 3.5kV and the capillary temperature was set to 320 ⁰C with MS:MS_COMMENTS a sheath gas rate of 35, aux gas of 10, and max spray current of 100 μA. The MS:MS_COMMENTS full MS scan for both polarities utilized 120,000 resolution with an AGC target MS:MS_COMMENTS of 3e6 and a maximum IT of 100 ms, and the scan range was from 67-1000 m/z. MS:MS_COMMENTS Tandem MS spectra for both positive and negative modes used a resolution of MS:MS_COMMENTS 15,000, AGC target of 1 e5, maximum IT of 50 ms, isolation window of 0.4 m/z, MS:MS_COMMENTS isolation offset of 0.1 m/z, fixed first mass of 50 m/z, and 3-way multiplexed MS:MS_COMMENTS normalized collision energies (nCE) of 10, 35, 80. The minimum AGC target was MS:MS_COMMENTS 1e4 with an intensity threshold of 2e5. All data were acquired in profile mode. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples CTR 100 1 CTR 100 2 CTR 100 3 KO 100 5 KO 100 1 KO 100 2 KO 100 3 KO 100 4 CTR 40 1 CTR 40 2 CTR 40 3 CTR 40 4 CTR 40 5 KO 40 1 KO 40 2 KO 40 3 KO 40 4 KO 40 5 KO 40 6 CTR 40 6 CTR day 200 1 CTR day 200 2 CTR day 200 3 CTR day 200 4 KO day 200 1 KO day 200 2 KO day 200 3 KO day 200 4 KO day 200 5 CTR day 200 5 CTR day 200 6 CTR day 200 7 KO day 200 6 KO day 200 7 KO day 200 8 Factors Group:CTR day 100 Group:CTR day 100 Group:CTR day 100 Group:KO day 100 Group:KO day 100 Group:KO day 100 Group:KO day 100 Group:KO day 100 Group:CTR day 40 Group:CTR day 40 Group:CTR day 40 Group:CTR day 40 Group:CTR day 40 Group:KO day 40 Group:KO day 40 Group:KO day 40 Group:KO day 40 Group:KO day 40 Group:KO day 40 Group:CTR day 40 Group:CTR day 200 Group:CTR day 200 Group:CTR day 200 Group:CTR day 200 Group:KO day 200 Group:KO day 200 Group:KO day 200 Group:KO day 200 Group:KO day 200 Group:CTR day 200 Group:CTR day 200 Group:CTR day 200 Group:KO day 200 Group:KO day 200 Group:KO day 200 1-Methylnicotinamide 131640 131251 218159 113737 0 114556 0 145882 180805 0 239377 0 0 0 0 123078 0 167160 126566 188769 0 0 0 0 0 0 0 0 0 52762 56850 72939 48300 0 30471 2,3-Diphosphoglyceric acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Hydroxybutyric acid 0 0 0 0 0 0 0 0 78481 85572 95248 44363 82519 0 0 66772 67133 46717 47925 47365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Phosphoglyceric acid 474785 183445 116388 496732 233073 351252 332162 346859 366396 380584 454308 520829 361933 200365 395527 421001 364745 263255 261157 523011 0 0 0 0 21902 19310 0 0 19683 0 126551 0 107257 54303 0 4,5-Dihydroorotic acid 458582 397574 390250 146475 93795 67944 88920 29578 80771 104850 85220 26397 103234 123782 48008 136441 218491 71198 156488 57274 0 0 0 0 0 0 0 0 0 18631 22579 0 0 0 0 4-Hydroxyproline 869855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 937993 0 0 0 0 0 0 0 0 5'-Methylthioadenosine 0 0 0 0 0 0 0 0 79361 207193 179255 155959 213379 60784 0 67520 0 0 79732 109527 70196 149605 114403 160374 109077 90565 45518 117826 266063 407766 380426 179335 309141 208513 242986 5-Phosphoribosylamine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6-Phosphogluconic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetoacetic acid 156712 119801 182182 93183 89692 77323 92505 89588 49123 52671 54246 39195 41308 0 0 58288 52776 43561 42351 47385 185127 356419 271032 200813 298048 385695 319956 261611 506842 691246 549504 575624 798410 719213 674388 Acetyl-CoA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetylcysteine 31054 43918 22030 33257 37136 40436 62439 36546 35016 32625 40036 33496 45128 34732 19797 34224 38004 32206 29442 17434 296384 437169 146036 180168 162948 48944 151407 207640 90815 481213 324799 1468810 483156 761536 87546 Adenine 357618 1395189 395202 2778636 2455253 2065951 3480650 1825600 6880328 11555514 8398806 6815832 9931138 6716038 5625034 8566277 10459516 8661794 9615518 7494998 16620149 20616472 16648619 14790478 11870275 15097437 20530844 10136840 18761948 19989756 21073770 109721840 24427106 9387575 29315702 Adenosine 212118 344924 488177 2793920 0 200387 1666123 127255 177971 3669923 332591 2073049 987131 175635 98693 0 0 0 259372 2558925 38184356 45285748 27876074 35264204 32260642 40769744 38263140 26783772 48203572 95005344 82913072 122374856 86271664 80288912 90808776 Adenosine diphosphate ribose 145546 124364 160632 147902 94856 102319 173955 113296 0 15510 27281 0 0 20924 0 0 30026 0 0 27996 36652 47643 122604 126882 114759 221698 54266 98947 92577 204118 238187 72565 294918 542479 181316 Adenosine monophosphate 2389199 2035158 2783975 1949853 1837478 1523734 1684314 1825681 1412051 2062407 1453719 1910976 918760 1401650 2081923 1298134 1310626 1199183 1498291 1803668 3622335 7464082 4623064 4693298 7494667 7939181 4664831 5086837 8668914 13128102 11687257 0 13117591 11027205 6617410 Adenosine triphosphate 33025 0 0 30408 0 0 0 31677 132542 159688 224074 79934 158284 71424 155057 274169 211636 186768 141525 134538 0 0 0 0 0 0 0 0 0 0 24830 0 0 17597 0 Adenylsuccinic acid 52821 32432 48557 32555 31324 31783 29743 27435 0 0 32308 0 0 0 0 37035 33298 22684 33057 25551 22163 38100 28228 36279 43848 31385 0 19498 26075 25295 101581 0 56542 92366 0 ADP 503611 286708 252404 419703 236628 295359 294768 372277 494969 752569 744544 604344 497334 402644 615987 666996 702017 695588 602035 750161 250953 369388 298308 276175 610937 440060 115207 332409 559922 300420 1220964 0 564080 833821 0 Allantoin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Aminoadipic acid 306265 299021 322220 241144 325174 166812 233959 159739 608291 580193 632336 578466 797364 553641 404755 705339 679012 587500 621608 394102 161896 291631 118427 200588 160327 316750 271956 207535 637498 609252 585661 517630 594073 697617 532150 Argininosuccinic acid 49208 36466 46129 34849 27064 27973 33115 31272 29119 29816 29859 28797 35443 22754 20930 29886 36777 30185 27975 27292 30255 60472 37909 33654 36555 48671 34063 23609 57713 77483 114508 57516 80219 64602 58268 Beta-Alanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450547 0 0 0 0 0 583095 0 472978 423211 0 597399 0 408360 0 Betaine 74451240 43629592 64609696 41467680 44903984 37417132 54982992 46804084 3412151 3432299 3147855 2743647 2987676 2752867 2410559 3195560 3629097 3585019 3833187 2769454 88141584 171005440 99899944 102706848 107282848 108511144 69021352 103747536 138729712 233319984 104327152 141963088 183416368 212536208 124503592 Butyrylcarnitine 2593030 1821552 3059880 2178099 1955888 1633959 1579702 1606953 821638 782120 1322292 538190 882414 869789 500599 1104924 962963 732489 807444 930713 3218878 6425460 5366520 3998587 5220274 7195314 6968354 4509411 11782896 10562030 8624072 10612936 14105089 9163341 11484513 Carbamoyl phosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Carnosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27432 105473 50852 67671 94937 80034 70991 78099 88424 107091 46215 264856 218491 0 97429 CDP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Choline 135058304 132418392 146046736 110853280 93542224 102814232 93570264 100015432 90557552 78025672 105191400 88238712 66364200 0 72466024 81447648 77950304 69188288 89593416 82693416 186070256 253328960 144518528 223703072 207709792 205931312 169494000 162889312 186929216 270508960 271764640 304830368 394663872 360594784 209483952 cis-Aconitic acid 960279 747034 1324681 682628 693538 498962 448113 550286 578038 275476 403256 441668 288021 332446 534848 810132 417401 534989 392578 312159 343659 338640 421162 407762 856827 705535 474679 927240 732872 977217 900763 616967 980066 970620 450419 Citric acid 4163124 1792857 2351862 3038401 1212514 2015171 2213790 2167402 3108454 2679235 4362645 3233615 1912466 1059574 2695440 3770085 3003945 2756816 2113517 3467416 0 0 0 0 0 0 0 0 0 793296 2590572 214278 1933460 1896357 0 Citrulline 1859760 1831737 3428867 1524132 1804855 1648547 2189520 1811338 822498 633689 549488 670423 333194 552407 375852 963658 594036 493348 608258 616628 2117396 2150706 2312403 1642891 2003598 2194532 1715641 1381163 3419078 4944724 7511984 6672668 6548072 4479264 7145768 Creatine 994596480 948288960 932242752 967717056 952856384 940959232 997766976 878081792 617547904 578749056 694920256 618554240 607380352 472849024 412037696 594695744 648485952 601863680 615420032 610770048 1936245248 1854166528 1871527552 1839342080 1873253888 1938502784 1814357120 1897494016 1977540480 1950270848 2034722816 2009705344 1946455040 1868064384 1881156608 Creatinine 10435471 0 0 15262680 60320080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15178901 14986530 15107259 16036084 13510684 16440813 14328790 13123609 25021950 19954782 28480738 24527328 23434326 18066744 25055250 Cyclic AMP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11374 14173 11620 0 11127 11929 0 14551 34350 35487 25384 22267 19331 19402 Cytidine 3234704 3512020 3589166 2498492 2616826 2478454 3172104 1989356 80409 98406 241843 95111 99095 160515 134950 524431 566526 381180 704635 329074 1993106 2630462 1712451 2291507 1563026 1375270 1292969 975537 1401450 3914377 4336681 4147439 6891758 5870392 5293070 Cytidine monophosphate 61357 46300 57096 45830 36063 36319 43606 41238 19958 0 22319 23193 0 0 0 21173 27201 0 21446 25128 57686 124514 70595 75985 175425 171891 95046 124570 194667 922882 761312 199164 698204 675412 369088 Cytidine triphosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cytosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 D-2-Hydroxyglutaric acid 1044910 1078180 850952 1312412 1190750 1010726 1153060 1303317 1853615 2299558 2046370 1684660 2170060 1408496 1515314 1699958 1641914 1782832 1548998 1927274 1928353 3523210 1466941 2836508 2721178 3351240 2427516 3414512 3978073 2750330 2398474 3473226 2910398 2352962 2320521 D-Glucose 447779 463534 313719 409546 416955 409638 161870 189871 578154 530712 553445 1228147 472474 484847 865779 487675 542316 637171 556854 419859 239829 80818 162420 84317 504464 352358 155784 233345 165605 241352 419090 179508 444024 366433 500379 D-Glyceraldehyde 3-phosphate 102178 170760 201408 54565 69065 112843 108006 122131 128221 48521 36104 44491 37352 80946 75222 112228 68686 86844 74269 63680 19124 20037 20263 22088 26803 33855 0 27875 24851 200849 627375 41056 479164 1033637 56877 Dihydrofolic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Dihydroxyacetone phosphate 4131779 5449116 5144580 3266982 3859197 4304526 4366594 4802886 5234840 2866154 2257444 2640811 2114527 3447950 3727475 4537922 3747593 4874734 3139556 2719332 689739 289435 466429 600369 347554 798076 109748 436450 505000 1446160 1380766 256586 1386544 3653928 1035272 D-Ribose 5-phosphate 576652 620294 585604 321408 414385 531242 571420 474011 233861 193668 265975 225994 209067 198357 173066 239330 313185 237937 281156 283396 154286 72807 174706 164393 100038 123898 43511 43241 84087 437631 865883 108661 824706 1377266 355916 D-Sedoheptulose 7-phosphate 142442 137452 156606 102235 77181 97326 96524 79249 84691 103966 104764 85267 91198 67116 55513 95672 83865 66312 81210 110081 144976 126456 175249 103317 153286 152324 90328 48323 165733 1513802 5758830 137993 5152905 4585814 564242 dTDP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 FAD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38153 0 0 0 12121 23354 0 0 14141 14497 0 13278 22240 39214 35967 31599 39486 38229 35508 Folic acid 0 0 0 0 0 0 0 0 14527 0 18725 16176 12509 0 11351 15933 13074 12177 15251 12054 12123 11754 0 0 11714 12068 15851 0 17020 33328 20820 25174 39589 24400 43151 Fructose 1,6-bisphosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28561 0 0 0 0 Fructose 6-phosphate 768704 1002924 652095 616448 557755 765938 1104683 849341 827781 1120842 1085505 1086748 1046743 851368 945748 1127754 1159710 959716 1207418 1132709 1724968 1016245 1745132 1950590 1098146 1200906 899624 620944 957867 4527648 11065347 649298 10341396 14406323 2363645 Fumaric acid 2957460 2807635 2850222 2356750 2307134 2221889 2334023 2283618 2993392 2876515 3210080 2633470 3231776 2718378 2386755 3321010 3227861 2936172 2956822 2752204 1752197 2664431 1688685 2199760 2262066 2411114 1296533 2081661 2743448 3838617 3155546 2614122 3519098 3783370 2696333 Glucose 6-phosphate 1035377 1746780 1520290 734127 699310 997854 1239227 1034993 933729 695240 881885 811474 703997 691865 824919 1154662 1160828 926039 1014308 831066 1989860 1002454 2209347 1436027 1476207 1666412 1263470 611539 1346985 3118882 4802548 0 4709045 7033826 2225244 Glutathione 2368360 1388333 1731664 1603388 1244639 931557 1193064 1497724 1540389 876477 3437354 1336580 1450072 1361970 2538576 3364594 3399061 2107381 2709797 1726997 4139061 9051809 6284848 6998768 7643094 2170299 2411366 5074030 4163745 13405544 42591964 9752352 17728024 16992160 4676382 Glycerol 3-phosphate 1142808 625141 1362153 1182107 1058664 1095687 906782 846515 953219 569351 1306112 867609 839563 563371 910724 1010309 916507 764649 456374 1323380 2285858 2423413 3204322 2360226 2986934 3066049 2216214 2336758 4890936 5935861 7457570 3013869 7544564 3691218 3792247 Glycine 14824951 13121309 14221126 11845706 11117238 10990006 11242537 10426479 15074897 15826524 16737780 12530606 15434546 12760417 11065595 16861696 15213805 14342503 14723131 13179095 17085560 21211948 10882535 31916432 13159326 19516536 17672006 12573935 22928096 38885960 26349612 40654652 17476194 19566060 14240464 Guanidoacetic acid 20096332 13523082 17070856 32800238 34171648 12610871 36482008 23146376 0 0 0 0 0 0 0 0 0 0 0 0 102098240 216591648 140039152 148686672 154338672 224574160 160044896 138481168 188943776 239097232 95180864 189234288 205015024 373547392 151341536 Guanine 75568 81512 0 130668 0 112302 56312 0 2018747 2482911 2339648 1819794 2728402 2027618 1347092 2788240 3186051 2351181 3233659 1359655 344830 530903 391313 273313 264989 414825 625228 228982 433069 1003645 375490 4821836 839811 407965 1351215 Guanosine 112475 182568 157477 115532 96507 109346 165394 150391 88398 89870 125398 83607 143656 93334 89396 121256 130189 115802 164896 95084 129946 129083 115073 126517 119727 121797 138902 78601 133502 528690 263894 588299 454634 573726 540073 Guanosine diphosphate 48603 0 0 49183 0 0 0 0 0 61939 72269 55110 0 0 63372 70220 70890 56705 58389 68457 0 0 0 0 0 0 0 0 0 0 39860 0 0 34685 0 Guanosine monophosphate 817702 534745 802002 518658 439568 443238 555648 276139 107384 132892 139058 145735 0 0 93974 99552 115136 94736 137122 181498 515618 1137940 487533 716599 1270704 1242262 641865 792911 1516994 2262346 2699778 638993 2817560 2427839 1087908 Guanosine triphosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Homocysteine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hypotaurine 40905308 27547346 25038688 37125024 36035196 27718322 41950444 18976384 5858528 0 9057499 6106026 4522310 5561752 0 6347968 7507670 6410720 5348768 6950720 92122992 109468184 69533680 86550680 90475632 107910096 68801672 111419760 113833184 138140624 104189936 96312640 115326168 205739328 87954304 Hypoxanthine 72409592 77213096 76508656 59762124 69262920 67968256 71838384 64356228 30525126 32699930 35792100 29396952 36867088 32633474 22871454 41404932 42515008 34425816 42030876 29240334 94316072 115546904 81292776 87348016 62650092 48355704 51809944 48610020 53891400 80226912 97841080 71428352 148531056 125286968 122564352 Inosine 16664575 21302284 21558228 15854970 16446872 15768188 20942082 18541512 3355180 4808084 4873118 3237670 5425403 3367074 2787650 5260425 7499332 5097552 9630928 6319972 20094640 19165296 18928452 21987628 11233310 7798592 10875168 2569271 8022345 17284254 24797676 15436869 39572056 34401220 32863820 Inosinic acid 319590 168301 608071 228828 114444 187421 254960 172209 179209 94013 226843 169774 205433 80027 112989 133069 186340 129854 176825 99839 73878 75663 72075 41394 59285 42476 46574 50393 85212 100444 288778 54632 395716 100153 133887 L-Acetylcarnitine 105853768 84046536 92510328 83869264 85515880 67907768 72090064 75152152 79870928 78586784 99049600 63568580 86777136 65014724 50996024 95091104 86446880 70369360 76810696 77057184 151924128 249536992 157095280 215829152 205886976 246666448 201672208 220091168 318049152 368153632 283011616 346037088 435245664 380428160 276499584 L-Alanine 75474728 68435296 69565200 69648592 62802660 63084496 61739452 64623668 117019256 115209344 119729280 111804216 122312480 98572024 93790600 118951104 122048736 115172960 111841328 103143648 105059064 131162432 95589160 117989056 94099600 132673400 119402360 104390192 130889560 119664472 101709312 115139576 116874744 125004904 96880728 L-Arginine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Asparagine 1635687 1350020 1474333 1197074 1371772 1042427 1199900 1348024 2021852 2166428 2070416 1908134 2129999 1637325 1791705 1917550 2111652 1815981 1819970 1846960 3088566 2934636 3394206 3086331 1838965 3518323 3589738 2286550 4843146 6423973 7847681 5952488 5912554 5788247 5915148 L-Aspartic acid 12840134 10721077 10786301 11618259 9909760 8333427 11430693 10228705 34335004 32297464 34987824 35385972 34621456 31996544 39353324 39898340 36771924 35485760 37531372 31289242 3893784 7493560 3566734 5097544 3563851 4704470 4697057 3511437 3996469 6211424 5352578 6705971 7017798 6455094 5187798 L-Carnitine 170408416 138230976 175855104 121393192 119953344 105418032 124902480 149864912 79497520 78437616 92440792 70714872 76144864 66157948 52720360 90379304 83327272 71184024 78187848 77623536 194791504 282707584 235698288 198216512 270174272 281413600 260174112 245563632 374850176 339427168 282025216 303816352 424301920 400631328 362811616 L-Cystathionine 1195135 661408 1161094 790706 177069 482262 537382 1209662 2578650 2296080 3345499 2400581 3000880 2011654 2493033 4304691 3159716 2775874 3357468 2358218 49300 81868 97284 36697 46076 94466 45824 29579 73533 3199102 2363364 568087 1764072 4093344 1584876 L-Cysteine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Cystine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Glutamic acid 158618816 142962080 131064840 135148880 136152240 131272464 140094816 125254584 245054464 245553664 254607328 248176704 258986736 216712304 232997264 256468784 255600944 227554272 256684912 233002016 100123968 123056960 102901624 115919168 105787280 151920000 115059376 125472856 152151696 169738752 175295120 183734320 163785408 172775120 156558208 L-Glutamine 476149440 417123744 494354624 405403616 421231552 409661856 423858816 445011392 340428384 305124576 340459904 330033216 309954016 257246032 268127360 313443328 312735968 294966912 322160256 279648832 743387136 969830528 820313792 757872832 867664512 896785152 864787584 830362560 1053924736 1020209216 1001275584 960954112 1080904192 1075275648 983820608 L-Histidine 15553949 12706648 12853970 12527361 10892763 10482473 10045979 9023170 19393016 21710592 19311656 21826092 19344898 13716483 16262223 20882658 19672248 18424574 19155938 15696711 8579538 13162881 9868727 10511802 11124474 13098363 13783935 12113928 15110046 0 0 0 0 0 0 L-Isoleucine 68422992 59807516 58293356 60200840 57690404 51300208 50459612 48735100 89308000 93251376 104208152 97098288 98291304 76133568 74855024 102076808 98879424 83827592 92880320 87962472 65310456 91234448 51019128 70097080 84231768 106106992 76115288 83278584 128111328 95721448 88403336 95791736 128607728 99619416 84251056 L-Kynurenine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39908 71343 35433 0 64453 67824 40639 45267 67692 79166 59862 28248 132115 63257 221991 L-Lactic acid 59570480 56622232 42816368 59030020 67827376 48028096 51482744 61919424 107297480 115760448 129520920 90707888 117475160 82175392 63405240 123061048 119595168 90787384 98925504 99872432 177009504 219838432 163135712 207028688 184902896 179360192 173705360 189988272 260539488 263827456 298852832 222097664 377578208 325095808 329160800 L-Leucine 65793796 55055228 53467924 56236676 54333608 49352076 47128816 43827992 87993048 89266312 100876152 96032512 96848504 75395640 72692904 95951736 93027056 82493232 88035984 84469272 62569844 89397904 51490400 72325928 95682848 104271232 81320504 85568176 130597416 140114752 135612464 128752696 169141968 153868240 128450664 L-Lysine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13655438 15382657 0 0 0 14467748 0 0 0 25823074 31829094 31548458 35950456 35624740 0 L-Malic acid 57061452 53453216 57375604 45838696 46203884 45069812 48213676 47184748 59201596 61257492 63275684 52362240 62424948 55695500 49375252 64225708 63789220 61740424 63862908 57775828 31053156 43715056 36213432 38771520 43528772 47180360 25389142 32453630 53610796 69390872 66494912 41569844 66509248 69084856 53597524 L-Methionine 32761812 28774002 31175972 28019674 28107928 25188632 24904830 24287056 44114172 46694800 50425872 47716904 48290820 37317912 35719708 49256188 45177392 41041420 43587220 41219080 39437620 50870288 37232096 36913752 52457028 54933700 47608796 46262664 76381584 81853280 81779448 72188256 102815576 87924824 88095056 L-Phenylalanine 46118912 40366680 41781188 39848984 36772716 35237264 33301944 30986684 59885368 59430444 67399616 64207772 63173480 50249616 48728288 66353520 60959652 54791252 59249648 54207748 51560084 72792672 49813080 52024116 74143360 77106048 64821164 60698896 103193064 118351048 123144256 98620824 148055808 122615784 129520112 L-Proline 197784544 173463760 180582912 172944160 180041600 163777888 171118224 183736336 206679568 222350192 234763072 208407328 228945424 184953088 170515728 234371776 219370432 198978848 213300480 215086528 354387296 432276736 392420608 332118080 442543648 458771584 429583392 396480352 592304128 462430816 529564608 464797504 602087360 584526720 600336064 L-Serine 15546795 13253906 15905261 12453996 12386843 11349680 12593367 13757963 14501266 14379156 15560759 12855081 13834874 11980615 11134894 15449111 14053193 13206377 14023451 12556330 16531094 20099712 16798972 17376634 18975446 21506364 17615662 17298080 24631974 26634882 30683676 26688406 29646712 29747664 27883092 L-Threonine 2658030 2240003 2642355 2268296 2110733 0 2369894 2350739 3641029 3503379 3856230 3156532 3632960 2947814 2788776 3855902 4049123 3544299 3594451 3049362 4636544 6402752 4904152 5714110 5932883 6788997 5809329 5408030 8072788 8963788 9262894 10370733 10080932 10875560 9296059 L-Tryptophan 5945911 5182875 5440814 5190882 4800134 4407574 5210162 3732460 6781680 6889862 7977028 7474233 7705844 5735266 5666877 8088321 7540264 6359448 6673604 6387487 5837892 8084290 6004493 5743702 9301418 9425325 8148348 6863262 13721359 19942506 19454088 16652211 25196528 21086958 20738810 L-Tyrosine 24917190 20286454 22887930 20415426 17750526 17347432 17219800 17365286 27835778 28889366 34097036 30500166 30836362 23978126 22735732 32192166 28572244 26336544 27167132 25934768 20244848 31940130 22024214 22271170 34207260 34933424 28450170 26488752 45578568 55181444 55354756 50789968 62085724 57998712 60942812 L-Valine 50867028 45215752 43652676 45110816 43276600 38443508 37520868 38439468 65796684 70983632 78573704 74385488 71651816 58456400 57583964 74630112 69451512 65384548 68476880 66204992 56552312 73513808 46876292 57801976 75110368 78994928 69067960 70188976 97479048 106104704 102909912 94825632 127218312 117453520 103311296 N6-Acetyl-L-lysine 296544 312958 0 0 234857 264755 173256 0 0 250978 0 0 0 175442 207742 403858 338073 211857 0 161433 674177 0 0 415365 2067850 4953222 648967 779467 1016321 0 0 0 0 0 0 N-Acetylglutamic acid 3980653 3528734 3337714 3299598 3487129 3408606 4112328 3547880 5641302 5425132 6066112 5193935 6423878 5250504 4595308 6431158 5938117 5125146 6566814 5115650 2513145 3013924 2908832 3575236 2894639 3650548 3249678 4469290 4493754 4372654 4162580 3665796 3101093 3420736 2812038 N-Acetylglutamine 84415 75524 67752 62930 61332 52659 62442 65021 56966 44329 73802 48341 53094 30152 35696 55662 43436 44413 50329 53213 24300 37802 31924 35622 34891 48173 34399 30237 65248 264987 347741 138695 271477 346511 281540 N-Acetyl-L-alanine 192301 143519 185258 170686 149224 138584 177600 204561 762396 723115 964623 613163 1002130 662264 516198 1191672 1129583 873467 895547 514028 532368 809953 632532 562569 944859 658103 606925 690367 853902 1352387 1062661 1251250 1420964 858035 1059142 N-Acetyl-L-methionine 197555 139652 155276 162561 150655 134335 141315 109996 760483 669167 836319 633485 848079 681823 475702 1014598 934124 687536 864891 518802 123233 178366 90447 140647 168860 155440 110456 259576 143456 360421 387622 334595 526945 332381 433137 N-Acetyl-L-phenylalanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetylornithine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29917 47700 36330 30434 0 N-Acetylserine 1117595 909644 992524 940461 838454 626709 724133 798393 2064074 1810846 2637059 2004581 2291685 1941437 1911757 2444136 2916648 2021752 2232330 1857928 843711 1300995 1105198 861376 1180084 1135828 969332 1099824 1803763 3450905 3316965 2822174 3603939 2919099 2858148 NAD 85508 63275 47605 230106 76557 73566 67922 101799 361119 403447 412527 316288 399188 319762 335409 395197 370434 385073 294608 406936 104861 303718 283896 277277 353916 553066 401799 474100 986904 1118300 897981 852341 1012596 426745 836318 NADH 0 0 0 0 0 0 0 0 0 12752 0 0 16171 0 11054 11639 0 13635 10638 10610 48905 59767 75015 70565 181852 276941 199048 119975 345400 323993 94104 136526 173752 95296 99596 NADP 0 0 0 0 0 0 0 0 11347 0 12878 0 0 0 0 11494 12767 0 0 0 0 0 0 0 14568 12406 0 0 14858 17601 52905 0 23028 20007 0 NADPH 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Niacinamide 153846304 144814448 167285472 111644960 113756064 117264888 129765112 129104904 73330088 75894728 96670544 77810928 90160584 80118128 61990868 91329176 89924760 77251128 82028032 79308264 220779760 260786192 206736032 240250480 173422032 191712432 138056592 207628256 160859616 216165312 276499904 181540384 307235584 337647520 256787200 Nicotinic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 O-Phosphoethanolamine 3973895 2738306 2443259 3238806 0 2341897 2052898 3794736 6566650 8400084 7693664 6110914 6228466 4123382 5755454 8000858 7019806 6595128 7037835 7159702 4161433 6102490 4481172 5542270 7601766 5999430 2988106 5845129 7309434 9240334 13246663 4100231 13734664 13318100 4151751 Ornithine 0 0 0 0 0 0 0 0 0 8608598 0 0 0 0 0 8413326 0 0 0 0 0 3488863 0 2845669 3464116 3261784 3032206 2593053 2734681 5645130 6831740 5793780 8300050 8187470 4474344 Orotic acid 433362 468793 340067 235465 217340 156456 156541 81190 156085 174211 124907 91836 119804 169543 67886 142684 198996 108153 213453 87350 18410 23530 17017 18568 15358 0 0 15315 0 30497 41119 33040 23201 18870 15584 Orotidylic acid 0 0 0 0 0 0 19709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oxidized glutathione 207661 179523 148211 188372 128100 169112 255986 155776 182289 316199 215826 162715 255680 120097 134314 256177 149392 208204 184543 218973 889339 1047499 887499 1198730 1269156 2762693 1164026 1305118 3401489 9434955 6336806 7058228 8292824 7282664 6748110 Oxoadipic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14134 0 Oxoglutaric acid 808141 660936 1008141 604580 507740 631439 502408 310542 633173 742843 649264 714920 885421 621842 500564 748405 685584 417807 491231 399094 299939 290742 302583 197363 359690 724831 266337 386667 1085273 2099528 1625218 2034722 1372648 1100612 1504315 Palmitic acid 0 0 0 0 0 0 0 31953048 0 0 20127184 0 0 0 14696818 0 0 0 0 23807592 0 0 0 0 0 0 0 0 53318348 11054042 11652607 11220178 47230736 84442928 22674006 Pantothenic acid 72244544 62736500 66461176 52642060 48742216 44054864 58880560 47943796 53646992 49190204 69101768 51250720 55594152 53143968 45470604 61865044 56484472 50291872 54240008 50952940 41103604 67598480 33861844 52682724 48944844 74228832 54108588 56941324 88123976 94138616 85264480 72988256 98207584 105603792 84865808 Phenol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphocreatine 73975 39018 20187 59143 77849 66587 75444 61807 98241 195961 139071 78061 162134 51679 39421 118526 64331 98122 71094 96062 192412 39161 44989 76876 71412 248103 113422 231671 260105 49454 104931 45481 89912 101922 42190 Phosphoenolpyruvic acid 2274151 1678729 1523506 2391051 1934093 2411180 2280815 1880088 1989110 1914051 1900640 2481792 2039889 1683195 1846340 1629011 1816114 1530816 1559467 2337576 70805 91822 85529 102201 337100 335034 89922 169376 239931 543001 930745 247703 1037710 591392 134741 Phosphoribosyl pyrophosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphorylcholine 354596288 323742656 362459680 331102720 300750816 277192320 315161440 311101472 477733792 441080736 526201792 463363008 479139456 416400960 411142336 529603456 479200928 463532096 470103232 438216416 294271712 443375104 326147744 359408736 331658912 401768704 288157792 323633728 388364256 561523072 530762208 339903520 591773376 558824960 308218720 Phosphoserine 0 0 0 0 0 0 21108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32127 0 0 0 0 0 0 0 0 Pipecolic acid 610749 524452 695872 372386 392302 0 0 2214812 0 0 0 0 0 0 0 0 0 0 0 0 1869388 1809879 2149684 995993 2117936 2207359 1947376 1833820 3246346 2477305 3046088 1443694 3806700 3764775 4935442 Propionylcarnitine 4137742 3397395 6051400 2137208 2188414 1268304 2181461 3489019 1008049 839225 1028680 834864 827513 858432 651221 939975 774433 818652 882417 797200 6338510 12890890 11568169 5427207 7749154 7614718 7518942 6725492 12132542 10578966 11050195 11156492 15971186 9551768 12361967 Pyruvic acid 731660 699231 966311 525223 742982 539859 422024 472323 2741967 1954938 3930055 2010278 3068306 2147924 2085684 3357342 3661070 3240836 3126198 2328036 150463 195266 0 0 0 1052524 0 0 982488 547533 455492 715238 346341 269165 987214 Ribose 1-phosphate 16725 0 0 46485 0 27056 37294 0 0 18186 39734 24021 22510 0 0 0 30797 0 26504 38380 141948 175099 70891 112437 119818 75980 61759 84450 96180 81106 112617 0 170004 207375 0 Saccharopine 23860 17506 23520 0 0 0 0 16483 0 0 0 0 0 0 0 0 0 0 0 0 62515 112456 98639 64945 48588 70747 47645 39007 120107 549364 422290 423277 269129 142703 217511 S-Adenosylhomocysteine 40588 31676 30866 28801 25364 24974 32216 23053 37938 33091 36503 30795 30890 34276 34188 45226 40372 39118 37484 28674 25289 42345 27893 30130 35797 27754 18931 25434 34595 49116 50844 33928 55561 78273 41071 S-Adenosylmethionine 190387 0 0 170410 0 0 0 185270 289475 326784 316734 306556 258231 215427 335734 361304 255401 297869 326911 273760 266119 444809 305259 407907 364274 406216 133916 277169 566429 718895 1006573 503256 635855 735564 631435 Sarcosine 1474316 1788795 2089600 1558926 1694718 1690117 1343775 2308107 5629800 4562060 5340784 4688961 6577400 4525108 4589044 6393286 5292786 5094462 4961552 6472846 2933930 6220392 5331256 10603480 9425472 5030046 14554726 7710022 19205220 98483864 95464664 108463120 97041320 105793840 91243712 Succinic acid 3451660 2570242 2636746 2841161 2795889 2730535 2528428 2213580 4276430 4140145 4277800 3571676 4181436 3736104 3136665 4572967 4844158 4219774 4202216 4250300 2766895 3132506 3009917 3409822 3065370 2901708 2500445 2453209 3484746 4507927 6123283 4573746 5890848 3552897 4520588 Taurine 1116751 978613 838837 1366403 1547136 1541072 776297 1076825 169650 141063 193844 0 169605 0 0 140467 175569 0 0 158480 3101364 2640235 2842524 1856304 4162665 4358871 3183989 4273864 4475948 3712418 3434558 4399212 5451217 7641007 9201564 Thymidine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uracil 26947 35181 38885 22076 18730 20955 32791 24855 0 0 0 0 0 0 0 0 0 0 0 0 52681 78546 47790 69022 51385 44178 41233 39470 51293 137245 91543 120639 169958 164319 122445 Ureidopropionic acid 734403 643683 689493 665279 641626 584425 466636 657326 913555 871814 935457 822595 955417 702245 677263 935259 916228 830754 819620 738699 1077611 1117847 1111917 1171032 673023 1301302 1247519 838526 1780703 1717468 1983853 1729690 1739031 1722504 1701869 Ureidosuccinic acid 1608034 1321321 1456148 777983 546763 580443 645471 270475 740847 628562 487088 394683 597847 514564 292999 627482 718442 559854 734322 512281 0 0 0 0 0 0 0 0 0 22134 25611 0 14025 0 0 Uric acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uridine 317113 350456 321580 173105 200521 201383 286407 162725 15148 26837 33525 21385 25406 38548 30330 67877 55986 54755 74419 38326 515550 688239 366514 368253 401854 360705 271887 404909 417224 255217 805845 587165 890023 454140 885612 Uridine 5'-diphosphate 15062 0 14308 0 0 0 0 13929 0 0 13325 0 0 13155 0 13386 0 0 0 0 0 20307 14553 13708 27105 22059 13271 17925 33405 61059 61759 52397 72845 42020 60352 Uridine 5'-monophosphate 1226133 1052542 1565535 702540 703518 704308 855272 856261 237419 198529 231325 211617 129080 145533 165518 186455 197651 217882 276681 219006 1580941 2944668 2053050 2036155 2595074 2840270 1975932 2164303 3260282 4963644 5168528 2630076 5559158 4314755 3574342 Uridine diphosphate glucose 162560 77348 192066 64116 55376 53427 52308 109607 96483 91289 113678 88481 105426 103136 72029 120773 127677 106419 93421 77317 87030 236918 196872 100636 258216 261095 170360 204870 434484 1511009 2784879 679374 2242769 1062279 608161 Uridine diphosphate-N-acetylglucosamine 67709 62362 70012 70358 56591 48576 65959 65070 58865 56034 68122 49756 67837 55319 44001 71497 62011 66901 58081 49601 99071 188100 109293 133963 175193 175148 124197 138365 242253 513151 440535 454859 497979 411613 416419 Uridine triphosphate 0 0 0 0 0 0 0 0 12355 16155 28485 12480 20803 0 17386 27169 21971 19875 15574 16305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Valerylcarnitine 3124130 2759383 4803328 2252830 2176042 1572857 1087517 2525739 137623 111678 228634 116514 125202 175465 165546 197713 194301 201566 161998 168099 4545344 8860404 8999769 3862454 6096324 7661336 6626929 4512698 11289602 9577195 9810505 9213551 15686864 8272648 11343660 Xanthine 1046662 1236571 1241833 792913 1017385 891453 1071667 644815 80591 82789 92828 77965 77774 214245 66539 168101 93711 203551 123966 71861 1510927 2072633 1510266 1366762 1454684 1444123 1565952 1496710 1888183 2291252 2380194 1683140 3431145 2830241 3419311 Xanthosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Xanthylic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1-Methylnicotinamide 2,3-Diphosphoglyceric acid 3-Hydroxybutyric acid 3-Phosphoglyceric acid 4,5-Dihydroorotic acid 4-Hydroxyproline 5'-Methylthioadenosine 5-Phosphoribosylamine 6-Phosphogluconic acid Acetoacetic acid Acetyl-CoA Acetylcysteine Adenine Adenosine Adenosine diphosphate ribose Adenosine monophosphate Adenosine triphosphate Adenylsuccinic acid ADP Allantoin Aminoadipic acid Argininosuccinic acid Beta-Alanine Betaine Butyrylcarnitine Carbamoyl phosphate Carnosine CDP Choline cis-Aconitic acid Citric acid Citrulline Creatine Creatinine Cyclic AMP Cytidine Cytidine monophosphate Cytidine triphosphate Cytosine D-2-Hydroxyglutaric acid D-Glucose D-Glyceraldehyde 3-phosphate Dihydrofolic acid Dihydroxyacetone phosphate D-Ribose 5-phosphate D-Sedoheptulose 7-phosphate dTDP FAD Folic acid Fructose 1,6-bisphosphate Fructose 6-phosphate Fumaric acid Glucose 6-phosphate Glutathione Glycerol 3-phosphate Glycine Guanidoacetic acid Guanine Guanosine Guanosine diphosphate Guanosine monophosphate Guanosine triphosphate Homocysteine Hypotaurine Hypoxanthine Inosine Inosinic acid L-Acetylcarnitine L-Alanine L-Arginine L-Asparagine L-Aspartic acid L-Carnitine L-Cystathionine L-Cysteine L-Cystine L-Glutamic acid L-Glutamine L-Histidine L-Isoleucine L-Kynurenine L-Lactic acid L-Leucine L-Lysine L-Malic acid L-Methionine L-Phenylalanine L-Proline L-Serine L-Threonine L-Tryptophan L-Tyrosine L-Valine N6-Acetyl-L-lysine N-Acetylglutamic acid N-Acetylglutamine N-Acetyl-L-alanine N-Acetyl-L-methionine N-Acetyl-L-phenylalanine N-Acetylornithine N-Acetylserine NAD NADH NADP NADPH Niacinamide Nicotinic acid O-Phosphoethanolamine Ornithine Orotic acid Orotidylic acid Oxidized glutathione Oxoadipic acid Oxoglutaric acid Palmitic acid Pantothenic acid Phenol Phosphocreatine Phosphoenolpyruvic acid Phosphoribosyl pyrophosphate Phosphorylcholine Phosphoserine Pipecolic acid Propionylcarnitine Pyruvic acid Ribose 1-phosphate Saccharopine S-Adenosylhomocysteine S-Adenosylmethionine Sarcosine Succinic acid Taurine Thymidine Uracil Ureidopropionic acid Ureidosuccinic acid Uric acid Uridine Uridine 5'-diphosphate Uridine 5'-monophosphate Uridine diphosphate glucose Uridine diphosphate-N-acetylglucosamine Uridine triphosphate Valerylcarnitine Xanthine Xanthosine Xanthylic acid METABOLITES_END #END