#METABOLOMICS WORKBENCH Ghizal_20231011_203017 DATATRACK_ID:4393 STUDY_ID:ST002926 ANALYSIS_ID:AN004799 PROJECT_ID:PR001818 VERSION 1 CREATED_ON October 12, 2023, 8:53 am #PROJECT PR:PROJECT_TITLE Multi-“omics” analysis reveals the orphan P. falciparum protein kinase PfPK8 PR:PROJECT_TITLE regulates multi-gene family expression PR:PROJECT_SUMMARY Protein kinases are a large group of proteins that serve regulatory and PR:PROJECT_SUMMARY signalling functions in eukaryotic cells. Whilst kinases can be readily PR:PROJECT_SUMMARY identified by highly conserved kinase domains, the downstream function of many PR:PROJECT_SUMMARY protein kinases remains unknown, even more so for kinases of divergent PR:PROJECT_SUMMARY eukaryotes, such as the Plasmodium parasites that cause malaria. PfPK8 PR:PROJECT_SUMMARY (PF3D7_0203100) is an orphan kinase in Plasmodium falciparum that bears some PR:PROJECT_SUMMARY homology to STE kinases but has no known function. To reveal the function of PR:PROJECT_SUMMARY PfPK8 we investigated PfPK8 knockout parasites with an untargeted multi-omics PR:PROJECT_SUMMARY workflow. Phosphoproteomics analysis identified six putative phosphorylation PR:PROJECT_SUMMARY targets in the parasite nucleus, including another kinase, a histone PR:PROJECT_SUMMARY acetyltransferase, and three transcription-associated proteins, including the PR:PROJECT_SUMMARY transcription factor AP2-12 (PF3D7_1239200). Untargeted metabolomics and PR:PROJECT_SUMMARY proteomics analysis demonstrated no impact of the PfPK8 knockout on metabolism PR:PROJECT_SUMMARY but revealed differential regulation of exported surface proteins from PR:PROJECT_SUMMARY multi-gene families. Transcriptomics analysis confirmed differential expression PR:PROJECT_SUMMARY of these multi-gene family proteins, particularly de-repression of var genes PR:PROJECT_SUMMARY encoding PfEMP1 variants. DAP-seq analysis of genes bound to the AP2-12 PR:PROJECT_SUMMARY transcription factor also identified significant enrichment of var genes, with PR:PROJECT_SUMMARY significant overlap between the group B/C and C var genes enriched in both the PR:PROJECT_SUMMARY PfPK8-KO transcriptomics and AP2-12 DAP-seq analysis. Overall, this study PR:PROJECT_SUMMARY revealed that the primary function of PfPK8 is to regulate transcription of PR:PROJECT_SUMMARY antigenic variant genes via phosphorylation of nuclear targets including the PR:PROJECT_SUMMARY AP2-12 transcription factor. PR:INSTITUTE Monash University PR:LAST_NAME Siddiqui PR:FIRST_NAME Ghizal PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia PR:EMAIL ghizal.siddiqui@monash.edu PR:PHONE 99039282 #STUDY ST:STUDY_TITLE Multi-“omics” analysis reveals the orphan P. falciparum protein kinase PfPK8 ST:STUDY_TITLE regulates multi-gene family expression ST:STUDY_SUMMARY Protein kinases are a large group of proteins that serve regulatory and ST:STUDY_SUMMARY signalling functions in eukaryotic cells. Whilst kinases can be readily ST:STUDY_SUMMARY identified by highly conserved kinase domains, the downstream function of many ST:STUDY_SUMMARY protein kinases remains unknown, even more so for kinases of divergent ST:STUDY_SUMMARY eukaryotes, such as the Plasmodium parasites that cause malaria. PfPK8 ST:STUDY_SUMMARY (PF3D7_0203100) is an orphan kinase in Plasmodium falciparum that bears some ST:STUDY_SUMMARY homology to STE kinases but has no known function. To reveal the function of ST:STUDY_SUMMARY PfPK8 we investigated PfPK8 knockout parasites with an untargeted multi-omics ST:STUDY_SUMMARY workflow. Phosphoproteomics analysis identified six putative phosphorylation ST:STUDY_SUMMARY targets in the parasite nucleus, including another kinase, a histone ST:STUDY_SUMMARY acetyltransferase, and three transcription-associated proteins, including the ST:STUDY_SUMMARY transcription factor AP2-12 (PF3D7_1239200). Untargeted metabolomics and ST:STUDY_SUMMARY proteomics analysis demonstrated no impact of the PfPK8 knockout on metabolism ST:STUDY_SUMMARY but revealed differential regulation of exported surface proteins from ST:STUDY_SUMMARY multi-gene families. Transcriptomics analysis confirmed differential expression ST:STUDY_SUMMARY of these multi-gene family proteins, particularly de-repression of var genes ST:STUDY_SUMMARY encoding PfEMP1 variants. DAP-seq analysis of genes bound to the AP2-12 ST:STUDY_SUMMARY transcription factor also identified significant enrichment of var genes, with ST:STUDY_SUMMARY significant overlap between the group B/C and C var genes enriched in both the ST:STUDY_SUMMARY PfPK8-KO transcriptomics and AP2-12 DAP-seq analysis. Overall, this study ST:STUDY_SUMMARY revealed that the primary function of PfPK8 is to regulate transcription of ST:STUDY_SUMMARY antigenic variant genes via phosphorylation of nuclear targets including the ST:STUDY_SUMMARY AP2-12 transcription factor. ST:INSTITUTE Monash University ST:LAST_NAME Siddiqui ST:FIRST_NAME Ghizal ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia ST:EMAIL ghizal.siddiqui@monash.edu ST:PHONE 99039282 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Plasmodium falciparum SU:TAXONOMY_ID 5833 #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 - CP_10g2_2 treatment:10g2 clone PfPK8KO-1 cell_type=iRBC; RAW_FILE_NAME=CP_10g2_2 SUBJECT_SAMPLE_FACTORS - CP_10g2_3 treatment:10g2 clone PfPK8KO-2 cell_type=iRBC; RAW_FILE_NAME=CP_10g2_3 SUBJECT_SAMPLE_FACTORS - CP_10g2_4 treatment:10g2 clone PfPK8KO-3 cell_type=iRBC; RAW_FILE_NAME=CP_10g2_4 SUBJECT_SAMPLE_FACTORS - CP_10g2_5 treatment:10g2 clone PfPK8KO-4 cell_type=iRBC; RAW_FILE_NAME=CP_10g2_5 SUBJECT_SAMPLE_FACTORS - CP_11c_2 treatment:11c clone PfPK8KO-1 cell_type=iRBC; RAW_FILE_NAME=CP_11c_2 SUBJECT_SAMPLE_FACTORS - CP_11c_3 treatment:11c clone PfPK8KO-2 cell_type=iRBC; RAW_FILE_NAME=CP_11c_3 SUBJECT_SAMPLE_FACTORS - CP_11c_4 treatment:11c clone PfPK8KO-3 cell_type=iRBC; RAW_FILE_NAME=CP_11c_4 SUBJECT_SAMPLE_FACTORS - CP_11c_5 treatment:11c clone PfPK8KO-4 cell_type=iRBC; RAW_FILE_NAME=CP_11c_5 SUBJECT_SAMPLE_FACTORS - CP_2c_2 treatment:2c HA control-1 cell_type=iRBC; RAW_FILE_NAME=CP_2c_2 SUBJECT_SAMPLE_FACTORS - CP_2c_3 treatment:2c HA control-2 cell_type=iRBC; RAW_FILE_NAME=CP_2c_3 SUBJECT_SAMPLE_FACTORS - CP_2c_4 treatment:2c HA control-3 cell_type=iRBC; RAW_FILE_NAME=CP_2c_4 SUBJECT_SAMPLE_FACTORS - CP_2c_5 treatment:2c HA control-4 cell_type=iRBC; RAW_FILE_NAME=CP_2c_5 #COLLECTION CO:COLLECTION_SUMMARY Highly synchronised parasites were harvested by magnet purification (Ribaut et CO:COLLECTION_SUMMARY al., 2008). 140 µL of 100% methanol was added to 5 x 107 parasites to extract CO:COLLECTION_SUMMARY metabolites. Samples were incubated at 4 °C for 1 h on a vortex shaker (Select CO:COLLECTION_SUMMARY Bioproducts). Samples were centrifuged at 21,000 x g for 5 min and the CO:COLLECTION_SUMMARY particle-free supernatant stored at – 80 °C until analysis. CO:SAMPLE_TYPE Blood (whole) #TREATMENT TR:TREATMENT_SUMMARY untargeted metabolomics was performed on PfPK8-KO clone 10g2 and clone 11c, and TR:TREATMENT_SUMMARY on PfPK8-HA clone 2c (control). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Highly synchronised parasites were harvested by magnet purification (Ribaut et SP:SAMPLEPREP_SUMMARY al., 2008). 140 µL of 100% methanol was added to 5 x 107 parasites to extract SP:SAMPLEPREP_SUMMARY metabolites. Samples were incubated at 4 °C for 1 h on a vortex shaker (Select SP:SAMPLEPREP_SUMMARY Bioproducts). Samples were centrifuged at 21,000 x g for 5 min and the SP:SAMPLEPREP_SUMMARY particle-free supernatant stored at – 80 °C until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME QExactive CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0% B to 50% B over 15 min, then to 5% B at 18 min until 21 min, increasing to CH:FLOW_GRADIENT 80% B at 24 min until 32 min. CH:FLOW_RATE 0.3 ml/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The MS was fitted with a heated electrospray source that switched between MS:MS_COMMENTS positive and negative ionisation modes. The MS operated at a mass resolution of MS:MS_COMMENTS 35,000 from m/z 85 to 1,050. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples CP_10g2_2 CP_10g2_3 CP_10g2_4 CP_10g2_5 CP_11c_2 CP_11c_3 CP_11c_4 CP_11c_5 CP_2c_2 CP_2c_3 CP_2c_4 CP_2c_5 Factors treatment:10g2 clone PfPK8KO-1 treatment:10g2 clone PfPK8KO-2 treatment:10g2 clone PfPK8KO-3 treatment:10g2 clone PfPK8KO-4 treatment:11c clone PfPK8KO-1 treatment:11c clone PfPK8KO-2 treatment:11c clone PfPK8KO-3 treatment:11c clone PfPK8KO-4 treatment:2c HA control-1 treatment:2c HA control-2 treatment:2c HA control-3 treatment:2c HA control-4 4-Amino-4-deoxychorismate 73762 82506 112494 82230 81477 47497 37561 73399 82699 56857 83317 46841 Orotidine 420486 281545 384746 270122 597122 415991 494717 389665 442541 432860 503770 358036 3',5'-Cyclic AMP 108130 92920 95469 97740 140607 89558 99092 89400 122466 122928 126644 117174 IMP 5102534 4494881 6331046 4603381 4167195 3377024 3786868 3969118 4233300 4886165 5813051 4325639 Glutamyl-Glutamate 135819 143203 107928 81596 195113 112187 111566 99723 142794 173937 138714 79755 dTMP 4378435 4003115 9482012 3656994 5158244 3131543 4203784 2407378 5081041 6824441 9421073 3929619 1-(5-Phosphoribosyl)imidazole-4-acetate 159991 140022 166792 96111 286709 157866 177538 194211 204297 169067 204029 132731 Asp-Asp-Gly 143870 104104 122693 101090 135135 98855 89490 108437 122775 114676 117525 130296 ADP 1845365 1770408 3135971 3045632 2087320 1288458 1638288 2172927 2157160 1656096 2382288 2029357 dADP 65558 58273 134252 99507 82752 73136 83082 81158 109230 43992 126736 79280 dTDP 400090 307459 568909 516046 498070 304474 414194 444454 483909 369835 525035 441067 L-alpha-glutamyl-L-hydroxyproline 91046 55298 72546 59819 103097 55459 54630 66793 73161 47403 67557 57429 ATP 418913 425176 453646 529716 706405 386528 251991 431436 671608 319988 406772 257638 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one 150031 127243 147334 146497 100077 110323 122790 75359 98193 90820 100476 124455 dTTP 148405 112354 87695 152429 207779 109796 95086 115239 181322 105783 110214 57482 5-Methyldeoxycytidine diphosphate 136408 78080 117107 90187 182695 107510 122914 123901 125738 114243 149730 120532 Asn-Cys-Cys 224232 308483 155944 231491 200563 274338 247618 233886 254166 244080 146458 277401 2-Quinolinecarboxylic acid 42650 176650 0 0 59634 105911 190151 57488 91120 73391 58696 0 Phe-Gly 430697 386627 465465 563385 387895 346683 360584 516773 260517 315895 512163 602708 N-Acetyl-aspartyl-glutamate 237678 202346 352690 165166 284799 155288 222686 184778 225977 208562 331198 139036 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 175871 107827 183080 126737 232844 190668 138750 128284 228811 153950 239151 100366 N-Succinyl-LL-2,6-diaminoheptanedioate 157480 123317 116642 88350 217181 114361 125666 144030 126160 105322 131984 109581 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 340451 299070 389996 331992 436728 251949 240294 301392 321213 300737 376759 251680 Glu-Cys-Cys 63127 107027 77510 41109 111704 51324 40797 62447 56835 65446 92616 41417 L-isoleucyl-L-proline 1200753 1101694 1203573 1107544 1208672 1011151 1149285 1211908 992202 1031447 1015216 1002772 Leucyl-Hydroxyproline 82350 78717 87539 76038 78355 68036 58753 70582 123345 79629 87126 78609 CMP-2-aminoethylphosphonate 5791696 4088453 4328090 4112701 7709552 4465781 4727859 6012484 6156358 5169109 5269292 5214334 CDP-ethanolamine 8230596 5630712 6181287 6657662 10369188 5453907 5766341 7609355 6762325 5647937 6234197 6195047 Butyl butyryllactate 1804295 1962582 2069006 1996809 1725135 1727181 1738646 1753777 1793492 1815628 1906226 1670063 Ile-Ala-Gly 239429 198760 239042 214396 154585 92035 173027 201887 77044 142323 179155 192846 Apiole 370263 373048 385957 348855 368545 328986 372507 349574 350758 323208 368771 306955 Slaframine 166639 107243 120004 120102 129741 147951 117110 98714 171966 124257 175899 131914 Glu-Gly-Val 664970 603729 797056 815826 545838 385413 562273 618026 402437 472012 730573 588796 N4-(Acetyl-beta-D-glucosaminyl)asparagine 113557 231006 73236 49580 173102 123339 26324 41630 99121 163686 96299 16093 N-(3-oxooctanoyl)-L-homoserine 132431 137911 168458 148093 165910 145818 145200 151414 153824 141651 154258 176295 3-Oxododecanoic acid 663161 705965 809529 670555 579519 505885 579993 581937 583034 603298 702891 621928 Dodecanedioic acid 1563278 1844570 1881613 1607034 1535828 1534030 1592062 1610489 1548172 1719511 1622746 1528696 Galactinoldihydrate 0 12158 334436 0 29393 15899 42880 12321 12860 14224 82157 0 Phe-Asp 128734 124286 169194 171100 122573 80909 118587 141196 97636 99639 151410 136006 4-Nitrophenyl-3-ketovalidamine 75380 56445 65903 68773 102704 72988 72047 73004 72382 70081 78083 82867 Ala-Asp-Asp-Gly 70244 44377 62196 57358 100995 50532 58239 70637 70500 62816 59243 53219 Ala-Ala-Asp-Cys 119341 100394 101354 126447 172934 76302 61405 137074 131556 95077 102234 88925 Glu-Ser-Val 1578408 1458356 2023601 2166314 1509165 1193863 1779584 2114081 1169417 1355657 2155494 2002050 Ala-Ala-Asn-Ser 165160 101228 96109 132192 162293 92033 82447 112768 137999 107303 107398 108538 FA oxo(13:0) tridecanoic acid 573468 677514 550231 667726 587601 494837 567106 528186 533196 534113 602463 579570 FA methyl(14:0) dodecanedioic acid 1415273 1667066 1450906 1492724 1482048 1269910 1319175 1307265 1412792 1335877 1274785 1258621 Met-Asp-Pro 21153 82427 0 0 51593 44029 0 0 56994 61119 0 0 Acetyl-maltose 94795 123493 84335 80045 111211 112358 102041 91690 100331 95280 75524 98014 5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid 293621 303051 282830 325283 247586 223844 350578 294365 225831 260898 271811 305886 Glu-Ala-Ile 124150 119480 161538 181323 122241 97859 133110 168272 87841 135649 164193 134911 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 565172 633379 611304 582976 579742 461211 464005 564960 470171 557019 458787 451299 FA methyl(15:0) tridecanedioic acid 1122638 1106835 1161070 1156750 1150309 985572 1111059 1060940 993946 1069565 1265154 1127238 dihydrohomopteroate 267126 131850 232288 131639 253954 121368 101682 157716 170403 155898 183891 112760 Trp-Asn 240330 194430 239282 243476 188462 164765 207359 246353 160783 192300 197165 208152 UDP-glucuronate 73904 78314 85615 74684 114776 81413 58706 80430 116846 74369 90130 52543 ADP-ribose 136756 109521 103705 99773 268360 149335 137787 143974 200548 159868 163119 97092 UDP-glucose 7890151 6839289 8320267 7615456 8926578 5697755 6239071 7027110 7548016 7004246 7550176 5841492 Ala-Val-Asp-Ser 568362 437558 559306 683529 342355 302199 332099 461116 351249 340209 414306 405132 FA methyl(16:0)] tetradecanedioic acid 869848 859278 963815 858681 835450 747413 861012 859778 823973 722385 912187 755760 Marimastat 106208 85482 146354 188163 0 106848 82396 128703 39901 92209 84871 122494 Asp-Glu-Glu-Gly 82373 44299 41905 44282 148779 60308 54316 76957 95845 48110 55296 44199 Cys-Cys-Gln-Pro 544719 365972 386301 430549 562305 457791 508478 590752 374086 411566 473340 447977 Tetranor-PGF1alpha 432225 437862 488769 451098 466527 457704 491544 471290 425356 467828 543988 474508 FA(16:1) 1546627 1327069 1450265 1066674 1984549 990454 984736 1055001 1564166 1228173 1290010 1084726 FA hydroxy(16:0)] hexadecanoic acid 317242 297286 319701 310035 335288 244691 270297 271574 290265 264628 255870 276786 UDP-N-acetyl-D-galactosamine 3874919 3244649 3407871 3296030 3435394 2132170 2435915 3097038 2788840 2658198 2993793 2573381 N-Undecylbenzenesulfonic acid 4824222 2906500 9690297 4066380 2447757 3393768 6760876 5603061 2018292 1052485 10439624 5835846 FA methyl(16:1) 806943 594434 752855 448908 1262590 538229 540260 577184 868297 744070 596002 475083 FA (17:0) 4030235 3299134 4805541 2789689 5643832 2800343 3257392 3284031 4079235 3341888 3714142 3138897 Kinobscurinone 1085866 817848 1172073 771219 1057871 507574 617334 705091 856361 705383 941513 606713 Ala-Asp-Gly-Tyr 281916 270499 308032 318432 213815 176394 208751 280735 177976 209092 264652 264479 Asn-Glu-Asp-Glu 111340 64517 55321 53469 201587 73529 75294 84834 141968 72466 64768 54728 Asn-Val-Asp-Pro 95912 58924 81500 95525 86706 44080 65844 91589 67018 44153 69477 99295 Asn-Met-Asp-Gln 288630 236292 134546 68649 1217805 286223 109402 96024 475221 469198 202896 90524 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 1958929 1877767 1806790 1168240 2894262 1527233 1263947 1423139 2063347 1645475 1653546 1132157 2-Dodecylbenzenesulfonic acid 4304299 3041564 10486614 4520118 2445090 3037926 7005907 6284577 1945370 1205458 11192784 6814604 Asp-Met-Met-Thr 78848 167038 30956 17731 194000 130869 53204 19626 131602 169510 71774 0 Linoleate 6578794 4770589 6639333 3351328 9393206 4333594 4270907 3757848 6023109 5092961 5249522 3606067 Ala-Met-Met-Met 567549 333201 646503 334501 1864934 391546 356903 233654 788052 924812 634899 295219 [FA (18:1)] 9Z-octadecenoic acid 40897916 29372578 47179808 25583246 60023560 27064106 31842622 29844806 39997276 33019064 38345184 29845018 Phenolsulfonphthalein 21427082 15341705 14094728 13906219 22688034 14030752 11596723 13747065 18060886 17743082 15430818 12859760 Miroestrol 235795 243689 188522 185374 218366 228333 215346 203645 263615 222183 184121 213354 [PR] Abietic acid 594910 426231 569318 392549 1047933 382030 368203 327445 478229 420677 487337 286746 His-Met-Thr-Pro 113127 122663 125574 121896 116336 121815 108994 106461 135871 125899 97368 110897 FA (20:4) 1404359 1186774 1672408 782180 2348578 1121322 1098508 874345 1544068 1379203 1529145 756371 Arg-Met-Ser-His 169221 233904 287630 341402 213917 141319 187776 284650 183417 222756 350220 227839 [FA (20:1)] 11Z-eicosenoic acid 412121 270369 434669 265507 584723 263767 293118 372610 428621 351197 393620 298427 FA (20:0) 2165219 1588820 2126803 1168967 2879660 1530801 1587512 1751257 2078577 1840574 1771215 1423003 NAD+ 34123052 26816018 31016932 31184006 41451580 27620650 29852630 34502828 36249608 30448362 33916160 30420410 Ala-Asp-Gln-Tyr 411439 331978 433252 435704 248312 193092 245042 337681 193287 254228 313381 341958 NADH 197084 146615 174438 130463 416003 171863 138845 145570 299174 248697 308821 133768 Ala-Phe-Ala-Arg 169003 141336 242156 291461 185364 168020 82582 150654 370316 148331 316265 73368 Arg-Cys-Cys-Tyr 0 50106 0 0 36333 80132 0 0 57351 59714 0 0 CoA 82258 72473 82712 71015 122795 79702 84164 94898 109687 103220 100709 61587 chromopyrrolate 246793 144631 145728 175162 177907 83419 91561 193806 175973 98333 92830 151355 Docosahexaenoicacid 273500 206748 286270 95281 507542 218861 270551 157291 386081 222493 285483 171551 [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 1262902 1040381 1313847 703572 2349880 1008702 1078994 821956 1502775 1287597 1568200 758349 [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 1662224 1829135 2505034 1564664 1639054 1166602 1472758 1629618 1360077 1604277 1900306 1522106 LysoPE(18:1) 878083 1055811 671296 1079818 1048178 853718 935232 1423912 705078 1140423 1262425 963217 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 1083169 949489 1265529 838434 921842 711942 912987 1045788 795407 943348 1260045 882557 [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 1967236 2055181 3455311 2135646 1954174 1608255 1848793 2242512 1771216 1903751 2257835 2089729 Asp-Ser-Tyr-Tyr 112080 179560 76874 41229 287358 257577 99783 58004 264111 200676 137718 44450 Gln-Leu-Lys-Tyr 285194 306588 307822 300398 241571 304348 303443 305833 196586 297401 302386 337039 Chenodeoxyglycocholate 303021 169203 171299 120103 271691 172655 186243 190026 224045 228479 167516 94107 [PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 2599148 4186330 11871369 7288398 4399384 2600785 2734086 3263384 5077539 3116395 5356775 2331765 Sucrose monopalmitate 442732 388650 449972 487098 425805 391802 484144 486956 489324 435769 470559 466385 Oxalate 191437 173959 177912 206916 226869 186568 174074 180868 185911 101109 113403 171321 Sulfoacetaldehyde 56293 73654 73534 49565 54692 48988 51807 45725 47680 54303 68477 47785 Sulfoacetate 95635 102484 89003 94003 83928 92861 92359 92322 83547 89171 91703 92185 Phosphonoacetaldehyde 954599 777230 1022451 712702 1622660 1209945 1354950 1060961 1079722 1192930 1416566 884257 Ethanolamine phosphate 23461456 15366049 16879130 15394263 27152382 15009850 15652568 19705298 18830894 16042898 16892010 15837768 Arg-Phe-Phe-Arg 90989 94599 91392 102933 98465 92983 87059 83171 109822 115984 92377 88844 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 219803 242852 385507 336765 207801 202043 188492 178447 164132 185657 248692 194902 PE(32:1) 310306 429972 346473 343215 275084 230574 268844 313234 250116 265369 234038 260006 PG(32:1) 1951823 2205375 2064408 1690011 1619059 1388206 1159594 1867834 1516136 1463606 1287781 1491180 PG(33:1) 1290912 1348295 1472890 1181624 1394824 1100118 871656 1362751 1420886 1217153 1170808 1292864 PC(31:1) 2401456 2572438 4630752 3032514 3046313 2081146 1898911 2234087 2780027 2147255 2750859 1984009 N-Methylethanolamine phosphate 190087 121373 152079 139215 276411 107745 155878 154587 145237 144561 144803 111712 Pyruvate 80428 95988 59371 43327 107466 77584 45852 49901 104515 105803 58875 43813 Phosphoenolpyruvate 551056 451236 276568 357491 760097 513651 413558 497519 592908 488841 382139 297901 (S)-Lactate 18495168 10776900 14767136 8113097 27264040 11967404 12473013 9612995 18082296 14255500 16441915 8018970 D-Glycerate 83676 64119 65365 41809 99542 63817 65935 56547 85520 70781 72794 50910 3-sulfopropanoate 104824 129571 112348 124814 119319 117207 117945 96634 121798 135977 133891 154675 L-Cysteine 28352 34317 10097 5700 30504 31925 9544 0 57444 35665 10420 0 L-cysteine sulfinate 42038 59900 44242 17964 75292 71503 0 13947 57646 71864 25022 14829 Glycerone phosphate 660435 725939 345509 253353 921169 656555 313896 327716 683947 744658 384956 253248 3-Phospho-D-glycerate 1430418 1161376 836870 889832 1993796 1183002 720028 984655 1608700 1078431 989462 603097 N,N'-Dimethylurea 106528 59514 69701 67587 109477 73971 83309 92270 77899 71515 116215 65514 O-Phospho-L-serine 1830423 1433172 1664110 1447083 2436837 1637885 1600878 1829376 2167555 1639724 1834684 1622815 Glycerol 155891 143497 185421 117634 284723 138631 131952 129776 150092 145157 157579 206995 sn-Glycerol 3-phosphate 7582694 7582297 6983760 6322613 8126587 6357636 6269136 6545254 7874920 7913498 8143761 6160362 PG(34:3) 5616535 5445940 6474543 4327354 4999656 4327849 4436413 5642544 5156638 5245558 5019084 4422073 PS(16:0/18:2(9Z,12Z)) 50802 54335 142323 77777 53627 55312 45552 41976 62634 54957 78086 44375 PG(34:2) 12852827 12152925 14717209 9489864 12346497 10425176 10280206 12501767 12298230 11685635 11531037 10003386 PG(34:1) 26494184 26232480 29997122 23249386 28036058 21957582 20731248 26950564 26864242 25039656 23544688 21780886 IPC(d34:0) 173480 307090 256170 226944 296207 241946 247270 204804 230729 193093 224415 208963 PG(35:3) 913538 764724 824327 645288 759235 553882 536694 722624 730793 581202 644799 633669 PE(36:3) 738454 792444 820789 703847 790305 689482 638635 694656 871250 691072 691683 632026 PG(35:2) 2068041 1829028 1856511 1535800 1723960 1297939 1294102 1853577 1726897 1483085 1496974 1465000 PG(36:5) 2678877 2228871 2907449 1977746 3030055 2296720 2655589 3006386 2477298 2650245 2719604 2379094 PS(36:4) 1977407 2198137 2446566 1798722 1997150 1726492 1541489 1871472 1680823 1808578 1964895 1629811 PG(36:2) 21670910 19377148 21836860 17238704 22455456 16986222 16938048 22613634 23010804 20077770 17828476 18542888 [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 244998 356698 485681 437427 252198 246139 223358 255982 211500 226715 300620 256739 PI(34:2) 1326280 1415718 1350188 1275856 1249451 1231109 1149261 1320808 1539868 1129267 1429551 1061196 PS(38:6) 602673 696911 736521 521869 787099 685446 651159 523002 599920 694892 650694 570742 PG(38:6) 1292775 1226302 1410941 997849 1678746 1181677 1323150 1488135 1171064 1328680 1364351 1106117 PG(38:5) 4354723 4047923 4955512 3150455 4806366 4167372 4436538 4401617 4344568 4473225 4625254 3421540 PG(38:4) 2314430 2348435 2803467 2077052 2878753 2252187 2537737 2602857 2465131 2758572 2509683 2380998 PI(36:4) 966051 702094 989002 927544 989295 910989 790318 899433 997579 817461 842399 678405 PI(36:3) 2625124 2376398 2327349 2487016 2597510 2741581 2244313 2505052 2979422 2340336 2604394 2329246 PG(40:7) 336328 304775 340396 326184 487474 300008 397816 399605 351875 415204 366807 298475 PS(40:6) 4082650 4958666 4758727 4706235 3516640 3408394 3058638 2997749 3587418 3291310 3515967 2915626 PG(40:6) 1102309 922359 1118404 728518 1330503 1034616 1316942 1119973 1097494 1127120 1313295 1117135 PG(40:5) 843795 1012056 1181212 779821 1226885 1008823 1138419 964320 1031039 1107225 1149757 804927 PI(38:5) 1016138 1354678 1359337 1269567 1518304 1695287 1239700 1099263 1289099 1198132 1414666 927359 PI(38:4) 1420458 1711117 1596367 1534692 1590406 1892882 1576255 1469977 1666256 1616145 1624024 1380024 PI(40:5) 700820 844130 962963 866394 950970 1143121 954447 979742 989974 1058665 1022790 645804 Phosphodimethylethanolamine 1484792 1257838 1731839 1147891 2193070 1531111 1849853 1444847 1561449 1762477 2338110 1375105 2-oxobut-3-enanoate 781116 944803 977237 858030 909100 786320 845859 908579 916984 975406 1043325 950582 2-Oxobutanoate 919464 873480 1135727 906875 1114804 691013 1450533 1359236 1013854 988343 1266628 1439855 Succinate 10045211 6038389 7389698 7424333 13485120 5153404 6347508 7938246 7336124 6027100 6417725 5715375 (S)-Malate 21901612 21390934 29781880 23747816 31262454 20675984 26295864 21951134 34128560 32535652 46889000 28704772 (R,R)-Tartaric acid 370237 381213 395670 352214 383328 407438 350549 350301 407925 387221 409626 366733 L-Aspartate 68914272 67596992 60814508 57777620 89337352 67298480 61104900 73371848 65906012 65809244 66502412 54960324 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 1952926 1237688 1287982 1283136 2089798 1196179 1892558 1548554 1517428 1436756 1656634 1601662 D-Erythrose 4-phosphate 225261 168983 115539 84291 267825 182528 82737 140258 241983 157639 127252 108247 Gly-Ser 402566 377493 314157 262955 447688 355325 262295 280575 408424 405444 312307 254435 D-Ribose 106524 171007 67855 48102 189728 121618 49288 54393 135745 157360 74963 23298 D-Arabinonate 575582 445332 523197 449976 743159 499696 545592 592346 536818 505627 668066 553267 D-Ribose 5-phosphate 2702528 2772131 1642298 1151527 2663491 2332644 1286387 1282641 2290955 3150304 1960106 1154667 2-C-Methyl-D-erythritol 4-phosphate 407890 1116018 272952 170397 798511 841492 170736 188912 807912 833822 326250 98300 sn-glycero-3-Phosphoethanolamine 1062643 890124 1008504 800281 1102406 751964 975841 938754 895878 905926 1156869 915413 Orotate 165230 141235 233232 188107 710915 495893 956990 564632 386256 466843 812989 670062 Thymine 165861 56737 196036 137245 518423 113453 146988 95212 214241 145823 234617 100351 (S)-Dihydroorotate 465659 406987 690780 238767 864495 526259 547824 263966 857097 873733 1198090 325214 2-Hydroxy-2,4-pentadienoate 499343 816059 276154 137887 932876 647711 223468 207937 755853 824412 305290 119122 Mesaconate 152145 84407 110535 113723 153365 113857 128002 131743 181268 147222 143167 130587 2-Oxoglutarate 23399926 14678308 23960418 20310088 23683652 15842415 20831330 24067702 22826030 19299846 27353652 22749776 5-Oxoproline 4744731 7232277 6085086 5665693 7063576 7410755 5895980 7382979 5475344 7937110 7258209 5203346 2-Oxoglutaramate 567752 515845 491894 365503 440482 348577 376465 347719 390339 367170 541254 325509 (S)-2-Acetolactate 859028 1009105 752645 940954 898247 912517 800679 867879 799747 979234 1024078 796796 phosphinomethylisomalate 198217 145601 222310 152028 150458 87458 111480 112963 122267 120412 229674 180374 PG(54:0) 183741 266151 215413 191788 92000 102499 238221 106869 208495 183358 237024 181219 N-Carbamyl-L-glutamate 2974421 1904994 2284368 1985724 3324120 1869976 2162065 2362995 2556533 2103886 2279394 2174377 (S)-2-Aceto-2-hydroxybutanoate 169163 150757 154900 145070 159538 147405 153723 173314 149128 142556 152086 141813 3-Ethylmalate 86507 86045 82677 68560 110096 87144 68959 68831 92751 89808 77463 73847 D-Glucono-1,5-lactone 181820 87942 143397 80811 201757 216989 271024 123061 227069 195823 297269 104721 D-Galacturonate 110868 117358 125270 67768 160726 116932 115057 98591 147732 148962 145083 71956 N-Amidino-L-glutamate 595011 445776 417482 410214 725798 452837 460540 513707 523737 451646 482472 430046 4-Hydroxy-4-methylglutamate 599990 413557 747336 605515 995367 368857 291561 607181 942570 424878 606666 333355 D-myo-Inositol 1,2-cyclic phosphate 1243226 892280 1213871 1153111 1179884 732940 843531 1020843 997159 875710 1098184 1051082 N-gamma-Acetyldiaminobutyrate 262354 213631 255127 278518 234776 168500 179305 235119 175491 206608 249849 232469 N5-formyl-N5-hydroxy-L-ornithine 715896 629134 680072 698866 578030 470316 570379 649678 473297 611432 681154 663700 Serinyl-Serine 177227 116990 174167 159112 202075 119149 131878 132112 165240 118264 148367 133151 D-Fructose 2130843 1935528 1580218 1201363 2786508 1642469 1262939 1155920 2121288 2005821 1602577 1022392 D-Gluconic acid 12061199 8878013 11482424 9701873 14657289 8146815 8753372 11484435 11209708 9101430 10716374 8210518 6-Phospho-D-gluconate 431555 387305 485514 454695 575564 343122 257580 464552 510415 355468 424277 317421 D-Glucose 6-phosphate 2926197 2447239 2217260 1648374 3109824 1962027 1567938 1626160 2867380 2488853 2120594 1449722 Glycerophosphoglycerol 4220978 3551777 5927077 4928309 4594064 2597187 3133711 4546129 3726752 3430058 5355554 3938612 D-Mannitol 1-phosphate 9915972 10789026 10380281 9996368 10529457 8815934 6757468 9494590 8360441 12134413 9859688 10001238 cis-Aconitate 430305 387090 456149 405134 695281 369672 481967 414155 508645 526076 565759 366629 Hydantoin-5-propionate 1906286 2010817 2605720 2692826 1665323 1488413 2052259 2394483 1349160 1754443 2470555 2321956 Citrate 7882047 8688569 11314156 8034972 15731374 7976466 8348841 9341688 10899657 8615504 9369671 6553200 S-Cysteinosuccinic acid 139193 92784 127331 95210 151626 70161 79701 85728 113139 102218 119340 92148 L-prolyl-L-glycine 177634 142603 155519 159820 174171 125304 161821 156444 143517 163783 178158 152598 L-beta-aspartyl-L-serine 992866 735856 905058 936035 807516 556062 835459 975611 615994 726650 907244 1027057 N-Acetylmethionine 847362 432152 770029 647628 825614 377316 567105 549072 540497 466560 764592 491148 N-Acetylornithine 208020 155578 197091 179579 153992 107544 141509 159745 109732 126811 165235 160908 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 133837 136750 161003 113883 149189 142233 166840 134071 109884 125831 151519 137732 D-Sedoheptulose 7-phosphate 1947302 1364976 1337705 1170288 1554968 1161501 1135535 1166123 1624572 1616687 1421652 1099562 1-Deoxy-D-altro-heptulose 7-phosphate 513065 628608 619090 610984 471692 439681 473891 612119 440763 584016 692363 530655 6-formyl-H2-pterin 32325 46053 41288 45943 37504 49643 36669 63900 42846 45730 27879 51373 5-Acetyl-2,4-dimethyloxazole 3444448 2610000 3271997 2789610 2793744 2578351 3119988 2540904 2246960 2928927 3677928 3131306 (S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate 142910 140885 144265 126374 161365 102886 122397 171325 173218 137405 148065 135213 Decitabine 52731 47435 47379 24213 82211 49814 37290 43261 54139 49232 40987 35597 Pyridoxine phosphate 271128 203364 252544 202109 277410 170572 189447 208628 229411 197128 238357 192114 Suberic acid 119080 89325 114396 109858 100577 111504 97317 106919 96532 99968 100572 99578 N-Acetyl-L-citrulline 177462 157934 251656 234961 179734 134584 103570 188930 163678 148910 178544 131727 Ala-Gly-Ser 1236530 911352 1220520 1270618 1003932 627424 840965 1123892 836110 798118 1109428 1148287 L-Cysteinylglycinedisulfide 0 63456 0 0 32013 54771 0 0 46507 36772 0 0 octulose 8-phosphate 262402 219625 286751 273261 291809 214955 256768 306881 249998 237320 295959 267070 HEPES 499926144 471767872 394473280 327817664 606521408 401828800 281164896 311046560 498555552 508275808 385253504 266462432 Phthalate 1212876 1338826 1229664 1248426 1404758 1291872 1238483 1313774 1285506 1360007 1294674 1419694 3,4-Dihydroxymandelaldehyde 395384 307687 450782 226916 675536 442350 509756 371341 450927 547639 585824 362103 dUMP 188758 235033 337714 171198 270711 160484 173926 100258 209418 339314 260741 152302 UMP 10840104 9534741 17742694 10396013 11699258 7498878 11001247 8617122 10468095 12486961 16271532 11028092 UDP 1186138 840877 1683404 2001721 1517266 798267 1279228 1587327 1463408 866546 1470047 1555806 dCMP 948458 806459 1331632 874729 1067094 719846 917334 635615 1020973 1151290 1570442 975496 UTP 146260 131762 145157 167274 271998 121379 81736 146019 181351 96443 110643 85887 dCDP 103569 81217 204846 123657 123153 84634 116128 109865 115756 103239 190076 130601 N2-Succinyl-L-ornithine 2011404 1811812 2582826 2128304 2241640 1490232 1931597 2189218 1732041 1859289 2406055 2150241 9-Oxononanoic acid 993778 947682 1036140 876225 795764 933427 839971 915034 862246 944162 978787 892256 2(alpha-D-Mannosyl)-D-glycerate 133426 100299 92260 94468 89810 78332 80752 63467 95799 92574 108079 70664 Pantothenate 122511 96763 84288 52167 166779 86593 70304 64783 111308 121773 92320 52788 Ile-Ala 1533385 1197638 1708473 1922678 957613 888700 948883 1609475 873845 898297 1280931 1429194 D-4'-Phosphopantothenate 2822117 2528533 2922233 2558343 3401308 2188339 2650608 2777756 2907903 2667155 3319198 2530983 sn-glycero-3-Phospho-1-inositol 523293 369881 517313 425315 617278 328302 481887 470042 458446 470603 583431 536967 3-Methyleneoxindole 0 55574 0 43335 26871 311549 29026 48805 14805 55370 0 27014 2,5,6-Trihydroxy-5,6-dihydroquinoline 99687 89027 61169 39549 131671 71031 62305 52789 101224 85914 59044 50421 Hydroxymethylphosphonate 389070 449030 369134 321974 445006 267776 239007 291970 368849 361755 354539 271710 chromate 62375 100364 52881 50212 84496 132792 56925 33182 107439 58906 40553 73111 Orthophosphate 21505126 18976518 21940092 21027742 20063952 17744600 18415496 21068190 20447940 18996136 23027602 20270204 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid HMDBID Lmid InchiKEY 4-Amino-4-deoxychorismate 12.84529381 225.0635744 C11355 0 0 OIUJHGOLFKDBSU-HTQZYQBOSA-N Orotidine 11.92048537 288.0594733 0 HMDB00788 0 FKCRAVPPBFWEJD-XVFCMESISA-N 3',5'-Cyclic AMP 9.291884422 329.0523126 C00575 HMDB00058 0 IVOMOUWHDPKRLL-KQYNXXCUSA-N IMP 15.17804207 348.0471259 C00130 HMDB00175 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N Glutamyl-Glutamate 14.28307816 274.0803739 0 HMDB28818 0 KOSRFJWDECSPRO-UHFFFAOYSA-L dTMP 12.68644683 322.056611 C00364 HMDB01227 0 GYOZYWVXFNDGLU-XLPZGREQSA-N 1-(5-Phosphoribosyl)imidazole-4-acetate 14.17660768 338.0515043 C04437 HMDB06032 0 RDQUQBHPMYFYMX-PEBGCTIMSA-N Asp-Asp-Gly 16.78138555 305.0859325 0 0 0 0 ADP 14.84603701 427.0294641 C00008 HMDB01341 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N dADP 14.02397817 411.034528 C00206 HMDB01508 0 DAEAPNUQQAICNR-RRKCRQDMSA-N dTDP 14.3132281 402.0226227 C00363 HMDB01274 0 UJLXYODCHAELLY-XLPZGREQSA-N L-alpha-glutamyl-L-hydroxyproline 12.58407192 260.1006951 0 HMDB11161 0 NRSOKLBABRGMGJ-UHFFFAOYSA-N ATP 16.11933776 506.9956481 C00002 HMDB00538 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one 4.357427262 184.1099147 C04718 0 0 KAUZXNDCPVMFCH-UHFFFAOYSA-N dTTP 15.57265104 481.9893799 C00459 HMDB01342 0 NHVNXKFIZYSCEB-XLPZGREQSA-N 5-Methyldeoxycytidine diphosphate 14.23773848 401.0387186 C04187 0 0 SHFOWZBOBJJZAP-XLPZGREQSA-N Asn-Cys-Cys 14.47888657 338.0715165 0 0 0 0 2-Quinolinecarboxylic acid 7.801696905 173.0477517 C06325 HMDB00842 0 LOAUVZALPPNFOQ-UHFFFAOYSA-N Phe-Gly 7.811751003 222.1002222 0 HMDB28995 0 GLUBLISJVJFHQS-UHFFFAOYSA-N N-Acetyl-aspartyl-glutamate 12.43230743 304.0909471 C12270 HMDB01067 0 OPVPGKGADVGKTG-UHFFFAOYSA-N 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 12.26180875 291.0954632 C04580 0 0 JINJZWSZQKHCIP-IUSKBOIHSA-N N-Succinyl-LL-2,6-diaminoheptanedioate 12.47766978 290.1115098 C04421 0 0 GLXUWZBUPATPBR-BQBZGAKWSA-N gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.70224908 321.0993663 C04544 0 0 HKBNQXMLSMKLJV-BQBZGAKWSA-N Glu-Cys-Cys 10.62725975 353.0713096 0 0 0 0 L-isoleucyl-L-proline 7.804397768 228.1473356 0 HMDB11174 0 BBIXOODYWPFNDT-UHFFFAOYSA-N Leucyl-Hydroxyproline 12.55315912 244.1419243 0 HMDB28930 0 JCCZCUUYYHWRGX-UHFFFAOYSA-N CMP-2-aminoethylphosphonate 15.10871976 430.0653699 C05673 HMDB60067 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N CDP-ethanolamine 16.12843329 446.0604682 C00570 HMDB01564 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N Butyl butyryllactate 4.320515951 216.1361463 0 HMDB37137 0 NORZZKKLCYMBBF-UHFFFAOYNA-N Ile-Ala-Gly 7.797011439 259.1527841 0 0 0 0 Apiole 4.209036382 222.0891497 C10429 HMDB33776 0 QQRSPHJOOXUALR-UHFFFAOYSA-N Slaframine 7.782183352 240.1473563 C06185 0 0 UQNSGOYQGBXKSN-MCIGGMRASA-N Glu-Gly-Val 12.45588233 303.1431272 0 0 0 0 N4-(Acetyl-beta-D-glucosaminyl)asparagine 14.64872806 335.1328773 C04540 HMDB00489 0 YTTRPBWEMMPYSW-HRRFRDKFSA-N N-(3-oxooctanoyl)-L-homoserine 12.41877192 259.1419106 0 0 0 0 3-Oxododecanoic acid 4.303189387 214.1569016 C02367 HMDB10727 LMFA01060091 DZHSPYMHDVROSM-UHFFFAOYSA-N Dodecanedioic acid 4.20993865 230.1518679 C02678 HMDB00623 LMFA01170009 TVIDDXQYHWJXFK-UHFFFAOYSA-N Galactinoldihydrate 13.80796567 378.1373535 0 HMDB11739 0 HGCURVXTXVAIIR-XIENVMDPSA-N Phe-Asp 10.87075208 280.1059739 0 HMDB00706 0 YZQCXOFQZKCETR-UWVGGRQHSA-N 4-Nitrophenyl-3-ketovalidamine 13.85028865 296.1006513 C03995 0 0 JYWZXKMMEIJNKK-IGCXTIMSSA-N Ala-Asp-Asp-Gly 16.71842397 376.1232506 0 0 0 0 Ala-Ala-Asp-Cys 12.76879374 378.1209469 0 0 0 0 Glu-Ser-Val 11.18381354 333.153739 0 0 0 0 Ala-Ala-Asn-Ser 13.41294161 361.1599731 0 0 0 0 FA oxo(13:0) tridecanoic acid 4.196917447 228.1726717 0 0 LMFA01060041 ICUSPHFFJKGZCW-UHFFFAOYSA-N FA methyl(14:0) dodecanedioic acid 4.123468203 244.167493 0 0 LMFA01170010 WQASHJMJHNWVAP-UHFFFAOYSA-N Met-Asp-Pro 14.42675132 361.1301978 0 0 0 0 Acetyl-maltose 15.22925104 384.1261203 C02130 0 0 IJVLHLCOMOKFHH-DURRTVQMSA-N 5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid 4.240643176 256.1676413 0 HMDB30993 0 DKQLZKCYTLXNBN-UHFFFAOYNA-N Glu-Ala-Ile 10.83819898 331.1746044 0 0 0 0 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 4.120124262 242.1884323 0 HMDB10730 LMFA01060099 XLKOZYOVXNPWGT-UHFFFAOYSA-N FA methyl(15:0) tridecanedioic acid 4.066632577 258.183212 0 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N dihydrohomopteroate 12.77693748 328.1280029 0 0 0 KCMJLKPNBXLNNJ-UHFFFAOYSA-M Trp-Asn 9.779712486 318.1332675 0 0 0 0 UDP-glucuronate 18.56192716 580.0340724 C00167 HMDB00935 0 HDYANYHVCAPMJV-LXQIFKJMSA-N ADP-ribose 14.53145631 559.0717916 C00301 HMDB01178 0 SRNWOUGRCWSEMX-KEOHHSTQSA-N UDP-glucose 15.99642817 566.0549266 C00029 HMDB00286 0 HSCJRCZFDFQWRP-JZMIEXBBSA-N Ala-Val-Asp-Ser 12.33051777 390.1751235 0 0 0 0 FA methyl(16:0)] tetradecanedioic acid 4.024630298 272.1988922 0 0 LMFA01170019 HTLFNPZXCRJHSI-UHFFFAOYSA-N Marimastat 4.796197546 331.2107561 0 HMDB14924 0 OCSMOTCMPXTDND-OUAUKWLOSA-N Asp-Glu-Glu-Gly 18.56293742 448.1445377 0 0 0 0 Cys-Cys-Gln-Pro 14.73746255 449.1410462 0 0 0 0 Tetranor-PGF1alpha 4.07212047 300.1938543 #N/A #N/A #N/A #N/A FA(16:1) 3.958529559 254.2247489 C08362 HMDB03229 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N FA hydroxy(16:0)] hexadecanoic acid 4.118515928 272.234986 0 0 LMFA01050047 JGHSBPIZNUXPLA-UHFFFAOYSA-N UDP-N-acetyl-D-galactosamine 14.75580845 607.0812992 C00203 HMDB00304 LMSL01010002 LFTYTUAZOPRMMI-UHFFFAOYSA-N N-Undecylbenzenesulfonic acid 3.780418199 312.1760735 0 HMDB32549 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N FA methyl(16:1) 3.952750015 268.2403067 0 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N FA (17:0) 3.981059103 270.2558803 0 HMDB02259 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N Kinobscurinone 11.75740414 306.0522711 C12391 0 0 KESQQXMHWJFEFV-UHFFFAOYSA-N Ala-Asp-Gly-Tyr 14.07820218 424.1599121 0 0 0 0 Asn-Glu-Asp-Glu 18.40866674 505.1659616 0 0 0 0 Asn-Val-Asp-Pro 12.499672 443.2016869 0 0 0 0 Asn-Met-Asp-Gln 10.83257543 506.1793643 0 0 0 0 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 3.931688896 278.224689 C06427 HMDB01388 LMFA01030152 DTOSIQBPPRVQHS-PDBXOOCHSA-N 2-Dodecylbenzenesulfonic acid 3.763148464 326.1916449 0 HMDB31031 0 WBIQQQGBSDOWNP-UHFFFAOYSA-N Asp-Met-Met-Thr 14.73161235 496.1668306 0 0 0 0 Linoleate 3.93715759 280.2403239 C01595 HMDB00673 LMFA01030120 OYHQOLUKZRVURQ-HZJYTTRNSA-N Ala-Met-Met-Met 9.855246091 482.1682308 0 0 0 0 [FA (18:1)] 9Z-octadecenoic acid 3.904303799 282.2559411 C00712 HMDB00207 LMFA01030002 ZQPPMHVWECSIRJ-KTKRTIGZSA-N Phenolsulfonphthalein 7.785590403 354.0562743 C12600 0 0 BELBBZDIHDAJOR-UHFFFAOYSA-N Miroestrol 14.4524674 358.1411255 C08831 0 0 RJKLDOLOCIQYFS-PRTISISMSA-N [PR] Abietic acid 3.897748258 302.2247824 C06087 0 LMPR0104050000 RSWGJHLUYNHPMX-ONCXSQPRSA-N His-Met-Thr-Pro 17.08176524 484.2096316 0 0 0 0 FA (20:4) 3.900163162 304.2404029 C00219 HMDB01043 LMFA01030001 YZXBAPSDXZZRGB-DOFZRALJSA-N Arg-Met-Ser-His 12.6763052 529.2441417 0 0 0 0 [FA (20:1)] 11Z-eicosenoic acid 3.86485583 310.2871401 C16526 HMDB02231 LMFA01030085 BITHHVVYSMSWAG-KTKRTIGZSA-N FA (20:0) 3.913207557 312.3030523 C06425 HMDB02212 LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N NAD+ 14.01995619 663.1091106 C00003 HMDB00902 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O Ala-Asp-Gln-Tyr 12.58532092 495.1966572 0 0 0 0 NADH 13.10810413 665.1238668 C00004 HMDB01487 0 BOPGDPNILDQYTO-NNYOXOHSSA-N Ala-Phe-Ala-Arg 28.33024986 463.2537331 0 0 0 0 Arg-Cys-Cys-Tyr 14.75074632 543.1928493 0 0 0 0 CoA 13.39892502 767.1154013 C00010 HMDB01423 0 RGJOEKWQDUBAIZ-DRCCLKDXSA-N chromopyrrolate 15.11249167 385.106044 0 0 0 0 Docosahexaenoicacid 3.884250011 328.2405336 C06429 HMDB02183 LMFA01030185 MBMBGCFOFBJSGT-KUBAVDMBSA-N [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 3.865368452 330.256041 C16513 HMDB06528 LMFA04000044 YUFFSWGQGVEMMI-JLNKQSITSA-N [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 3.958943544 484.2802887 0 0 LMGP04050008 BVJSKAUUFXBDOB-LEWJYISDSA-N LysoPE(18:1) 7.797106298 479.3014665 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 3.925326337 510.2959311 0 0 LMGP04050003 FQQQKGAFQIIGLQ-XRDMFJJNSA-N [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 3.919928072 512.3112837 0 0 LMGP04050009 HFJVKBVEKQHVTO-XZOQPEGZSA-N Asp-Ser-Tyr-Tyr 14.80922394 546.1954645 0 0 0 0 Gln-Leu-Lys-Tyr 15.68113255 550.3114946 0 0 0 0 Chenodeoxyglycocholate 7.801173695 449.314569 C05462 HMDB06898 LMST05030003 GHCZAUBVMUEKKP-AFQLCFGXSA-N [PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 7.78931462 600.3271301 0 0 LMGP06050004 MXAFDFDAIFZFET-HULSJBAWSA-N Sucrose monopalmitate 15.20571841 598.3572371 0 HMDB39579 0 XZAGBDSOKNXTDT-UHFFFAOYSA-N Oxalate 17.7795683 89.99516333 C00209 HMDB02329 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N Sulfoacetaldehyde 10.87855927 123.9831143 C00593 0 0 JTJIXCMSHWPJJE-UHFFFAOYSA-N Sulfoacetate 17.01048487 139.9780204 C14179 0 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N Phosphonoacetaldehyde 14.85177288 123.992596 C03167 0 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N Ethanolamine phosphate 15.81279389 141.0191445 C00346 HMDB00224 0 SUHOOTKUPISOBE-UHFFFAOYSA-N Arg-Phe-Phe-Arg 14.6834058 624.3498583 0 0 0 0 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 4.105986468 537.512009 C00195 HMDB04949 LMSP02010004 YDNKGFDKKRUKPY-TURZORIXSA-N PE(32:1) 4.538935407 689.4986047 0 0 0 0 PG(32:1) 3.675853954 720.4942961 0 0 0 0 PG(33:1) 3.655148967 734.5096309 0 0 LMGP04010254 YBMBGCRCYPZPRW-NYMVISBMSA-N PC(31:1) 6.617295444 717.531069 0 HMDB08000 LMGP01011347 DZDGAJVMZIHSLH-WTWBAFHPSA-N N-Methylethanolamine phosphate 14.79375738 155.0348134 C01210 HMDB60173 0 HZDCAHRLLXEQFY-UHFFFAOYSA-N Pyruvate 14.46600078 88.01587869 C00022 HMDB00243 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N Phosphoenolpyruvate 17.18174567 167.9823932 C00074 HMDB00263 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N (S)-Lactate 9.213183363 90.03152648 C00186 HMDB00190 0 JVTAAEKCZFNVCJ-REOHCLBHSA-N D-Glycerate 11.48891671 106.0266291 C00258 HMDB00139 0 RBNPOMFGQQGHHO-UWTATZPHSA-N 3-sulfopropanoate 16.03440524 153.9936902 0 0 0 0 L-Cysteine 16.15114997 121.0196922 C00097 HMDB00574 0 XUJNEKJLAYXESH-REOHCLBHSA-N L-cysteine sulfinate 14.24583978 153.00956 0 0 0 WVMUCBHSEHBMKA-UHFFFAOYSA-N Glycerone phosphate 15.06730438 169.9980551 C00111 HMDB01473 0 GNGACRATGGDKBX-UHFFFAOYSA-N 3-Phospho-D-glycerate 16.6054386 185.992908 C00197 HMDB00807 0 OSJPPGNTCRNQQC-UWTATZPHSA-N N,N'-Dimethylurea 14.11061986 88.06350486 C16364 HMDB29198 0 MGJKQDOBUOMPEZ-UHFFFAOYSA-N O-Phospho-L-serine 16.16734257 185.0089117 C01005 HMDB01721 0 BZQFBWGGLXLEPQ-REOHCLBHSA-N Glycerol 10.29641289 92.04723263 C00116 HMDB00131 0 PEDCQBHIVMGVHV-UHFFFAOYSA-N sn-Glycerol 3-phosphate 14.72213939 172.0136758 C00093 HMDB00126 0 AWUCVROLDVIAJX-GSVOUGTGSA-N PG(34:3) 3.654007324 744.4943078 0 HMDB10660 LMGP04010372 HTKSHFXCKKXOLW-WJAPAJAMSA-N PS(16:0/18:2(9Z,12Z)) 7.214949989 759.5055879 0 HMDB12358 LMGP03010976 ZGNVQERQNSXHHO-AVXXUPPOSA-M PG(34:2) 3.653990666 746.5097534 0 0 LMGP04010485 OKLFBFZTIAAQCG-OPIKARGUSA-N PG(34:1) 3.6626316 748.5254303 0 0 LMGP04010457 YIQBSYSBVXVBAC-JYMHUOGFSA-N IPC(d34:0) 4.275243759 781.5468266 0 0 LMSP03030006 0 PG(35:3) 3.660880216 758.5088705 0 0 LMGP04010260 KRGBDQLFUKCQPF-KMPZTKSBSA-N PE(36:3) 5.324974542 741.530467 0 HMDB08967 0 FRZXKSQGAKPAPK-XKDWLADFSA-N PG(35:2) 3.672229195 760.5242147 0 0 LMGP04010215 DWIAHTSGFGBNNY-VNEGZISYSA-N PG(36:5) 3.653040663 768.4941797 0 HMDB10651 0 PMMMXQLSRSKYJN-MIIJJXBYSA-N PS(36:4) 3.768230232 783.5055949 0 HMDB12402 0 ZTNFQEXYTMNFHG-SOFXVBFTSA-N PG(36:2) 3.653059435 774.5407 0 HMDB10647 0 CZVJBYZXTBYGJR-XAODMQRJSA-N [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 4.148554166 647.6211917 C00195 HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N PI(34:2) 3.797195848 834.5255493 0 0 0 0 PS(38:6) 3.758532333 807.5053388 0 HMDB12362 0 PWBBJQOVCTWPIM-FAYDGCQZSA-N PG(38:6) 3.635581255 794.5095367 0 HMDB10584 0 HUFCXYMYEWLLHT-XNTJBMDASA-N PG(38:5) 3.633086507 796.5253421 0 HMDB10596 0 LVQOWSPRPQUBPY-MCQYTGMZSA-N PG(38:4) 3.63275733 798.5395471 0 HMDB10610 0 GGSONEYZZWVXFY-QPQYMHNXSA-N PI(36:4) 3.792152103 858.5265764 0 HMDB09839 0 QQQIZZJWFPGZFU-XZJTVJSISA-N PI(36:3) 3.800034262 860.541786 0 HMDB09810 0 WSWLAMCUBAIQKH-XZMLFBLDSA-N PG(40:7) 3.643356276 820.5259907 0 0 0 0 PS(40:6) 3.763795344 835.5356907 0 0 0 0 PG(40:6) 3.628069814 822.5407398 0 0 0 0 PG(40:5) 3.639566692 824.5557165 0 0 0 0 PI(38:5) 3.782501062 884.5423869 0 HMDB09855 0 WMVAOBOFQHVKTL-VEAQMIGASA-N PI(38:4) 3.806035065 886.5571213 0 HMDB09815 0 KRTOMQDUKGRFDJ-MWZLTEOLSA-N PI(40:5) 3.786471891 912.5739324 0 0 0 0 Phosphodimethylethanolamine 14.99140653 169.0503818 C13482 HMDB60244 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N 2-oxobut-3-enanoate 7.809262894 100.0159761 0 0 0 DGUBLKUCHAAUFT-UHFFFAOYSA-M 2-Oxobutanoate 14.75317128 102.0316499 C00109 HMDB00005 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N Succinate 14.82787434 118.0266762 C00042 HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N (S)-Malate 15.66692662 134.0215882 C00149 HMDB00156 0 BJEPYKJPYRNKOW-REOHCLBHSA-N (R,R)-Tartaric acid 16.76361056 150.0165009 C00898 HMDB00956 0 FEWJPZIEWOKRBE-UHFFFAOYSA-N L-Aspartate 14.74179775 133.0375443 C00049 HMDB00191 0 CKLJMWTZIZZHCS-REOHCLBHSA-N [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 11.99498564 136.0372958 C01620 HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N D-Erythrose 4-phosphate 12.5014595 200.0084987 C00279 HMDB01321 0 NGHMDNPXVRFFGS-UHFFFAOYSA-N Gly-Ser 14.2677728 162.0638608 0 HMDB29039 0 WOUIMBGNEUWXQG-UHFFFAOYSA-N D-Ribose 14.58170989 150.0528214 C00121 HMDB00283 0 HMFHBZSHGGEWLO-SOOFDHNKSA-N D-Arabinonate 13.15499776 166.0477501 C00878 0 0 QXKAIJAYHKCRRA-JJYYJPOSSA-M D-Ribose 5-phosphate 15.32168595 230.0191993 C00117 HMDB01548 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N 2-C-Methyl-D-erythritol 4-phosphate 14.26407979 216.0400598 C11434 0 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N sn-glycero-3-Phosphoethanolamine 15.56769689 215.0559024 C01233 HMDB00114 0 JZNWSCPGTDBMEW-RXMQYKEDSA-N Orotate 9.757129161 156.0171957 C00295 HMDB00226 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N Thymine 7.824840939 126.04295 C00178 HMDB00262 0 RWQNBRDOKXIBIV-UHFFFAOYSA-N (S)-Dihydroorotate 10.80924479 158.0327325 C00337 HMDB00528 0 UFIVEPVSAGBUSI-REOHCLBHSA-N 2-Hydroxy-2,4-pentadienoate 14.69251131 114.0317308 C00596 0 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N Mesaconate 14.6583645 130.0266946 C01732 HMDB00749 LMFA01170116 HNEGQIOMVPPMNR-NSCUHMNNSA-N 2-Oxoglutarate 15.22613105 146.0216081 C00026 HMDB00208 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N 5-Oxoproline 9.962268852 129.0426656 C01879 HMDB00267 0 ODHCTXKNWHHXJC-VKHMYHEASA-N 2-Oxoglutaramate 10.25867106 145.0375932 C00940 HMDB01552 0 COJBGNAUUSNXHX-UHFFFAOYSA-N (S)-2-Acetolactate 7.809933356 132.0423301 C06010 HMDB06855 0 NMDWGEGFJUBKLB-YFKPBYRVSA-N phosphinomethylisomalate 13.29174697 212.0086088 0 0 0 0 PG(54:0) 3.682313553 1038.785726 0 0 LMGP04090002 XSPRBQSEPSTTSF-SUJJMGRSSA-N N-Carbamyl-L-glutamate 16.28133144 190.0589897 C05829 HMDB15673 0 LCQLHJZYVOQKHU-VKHMYHEASA-N (S)-2-Aceto-2-hydroxybutanoate 13.85760849 146.0579608 C06006 HMDB06900 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N 3-Ethylmalate 16.59325011 162.0528831 C01989 0 0 JUCRENBZZQKFGK-UHFFFAOYSA-N D-Glucono-1,5-lactone 11.65728177 178.0478112 C00198 HMDB00150 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N D-Galacturonate 14.2504045 194.0425682 C00333 0 0 AEMOLEFTQBMNLQ-YMDCURPLSA-N N-Amidino-L-glutamate 14.54848232 189.0748509 C03140 0 0 RHVVRMJOHATSPD-VKHMYHEASA-N 4-Hydroxy-4-methylglutamate 12.73375078 177.0637378 C06034 0 0 ONTAOGAXMOTXQW-DZSWIPIPSA-N D-myo-Inositol 1,2-cyclic phosphate 16.65715701 242.0193009 C04299 HMDB01125 0 SXHMVNXROAUURW-FTYOSCRSSA-N N-gamma-Acetyldiaminobutyrate 11.06193566 160.0847398 C06442 0 0 YLZRFVZUZIJABA-YFKPBYRVSA-N N5-formyl-N5-hydroxy-L-ornithine 11.61214306 176.079704 0 0 0 0 Serinyl-Serine 12.98841038 192.0746017 0 HMDB29048 0 XZKQVQKUZMAADP-UHFFFAOYSA-N D-Fructose 16.93682579 180.0634582 C00095 HMDB00660 0 RFSUNEUAIZKAJO-VRPWFDPXSA-N D-Gluconic acid 13.74724625 196.0582928 C00257 HMDB00625 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N 6-Phospho-D-gluconate 16.75621872 276.0247819 C00345 HMDB01316 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N D-Glucose 6-phosphate 16.88895916 260.029605 C00092 HMDB01401 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N Glycerophosphoglycerol 12.41502461 246.0504689 C03274 0 0 LLCSXHMJULHSJN-UHFFFAOYSA-N D-Mannitol 1-phosphate 14.96378693 262.0453042 C00644 HMDB01530 0 0 cis-Aconitate 17.37361367 174.0164301 C00417 HMDB00072 0 GTZCVFVGUGFEME-IWQZZHSRSA-N Hydantoin-5-propionate 15.12150097 172.0484013 C05565 HMDB01212 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N Citrate 17.72261343 192.0270509 C00158 HMDB00094 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N S-Cysteinosuccinic acid 16.88219795 237.030798 0 HMDB29418 0 XPKKFTKCRVIDAG-UHFFFAOYNA-N L-prolyl-L-glycine 11.44896074 172.0848649 0 HMDB11178 0 RNKSNIBMTUYWSH-UHFFFAOYSA-N L-beta-aspartyl-L-serine 15.43171666 220.0694899 0 HMDB11168 0 NXUUVXVCYTVIQQ-UHFFFAOYSA-N N-Acetylmethionine 7.806886827 191.0616456 C02712 HMDB11745 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N N-Acetylornithine 9.127347041 174.1002991 C00437 HMDB03357 0 JRLGPAXAGHMNOL-LURJTMIESA-N ethyl-(2R)-methyl-(3S)-hydroxybutanoate 4.777946218 146.0943819 0 0 0 BZFWGBFTIQSEBN-RITPCOANSA-N D-Sedoheptulose 7-phosphate 15.99441357 290.0403793 C05382 HMDB01068 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N 1-Deoxy-D-altro-heptulose 7-phosphate 14.5887771 274.0454711 C04359 0 0 QIIZYFWCULOBMW-UHFFFAOYSA-N 6-formyl-H2-pterin 8.816674617 191.0443957 0 0 0 LLJAQDVNMGLRBD-UHFFFAOYSA-N 5-Acetyl-2,4-dimethyloxazole 7.81010437 139.0633793 0 HMDB38174 0 YJWCNOMJKJYKLQ-UHFFFAOYSA-N (S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate 14.09007282 198.0638829 C04771 HMDB15188 0 WZNJWVWKTVETCG-YFKPBYRVSA-N Decitabine 13.23443678 228.0858477 0 HMDB15391 0 XAUDJQYHKZQPEU-KVQBGUIXSA-N Pyridoxine phosphate 13.54210313 249.0403768 C00627 HMDB01319 0 WHOMFKWHIQZTHY-UHFFFAOYSA-N Suberic acid 11.81914326 174.0892315 C08278 HMDB00893 LMFA01170001 TYFQFVWCELRYAO-UHFFFAOYSA-N N-Acetyl-L-citrulline 12.25202904 217.1060931 C15532 HMDB00856 0 WMQMIOYQXNRROC-LURJTMIESA-N Ala-Gly-Ser 12.48758748 233.1010278 0 0 0 0 L-Cysteinylglycinedisulfide 15.0238472 297.0451488 0 HMDB00709 0 ZHRLECIZINSPKL-AKGZTFGVSA-N octulose 8-phosphate 16.4546854 320.0508895 0 0 0 0 HEPES 10.47942653 238.0986208 0 0 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N Phthalate 14.23133402 166.0266011 C01606 HMDB02107 0 XNGIFLGASWRNHJ-UHFFFAOYSA-N 3,4-Dihydroxymandelaldehyde 14.903723 168.042568 C05577 HMDB06242 0 YUGMCLJIWGEKCK-UHFFFAOYSA-N dUMP 13.50710729 308.0410395 C00365 HMDB01409 0 JSRLJPSBLDHEIO-SHYZEUOFSA-N UMP 14.87357644 324.035713 C00105 HMDB00288 0 DJJCXFVJDGTHFX-XVFCMESISA-N UDP 16.13580783 404.0022999 C00015 HMDB00295 0 XCCTYIAWTASOJW-XVFCMESISA-N dCMP 14.61723544 307.0573093 C00239 HMDB01202 0 NCMVOABPESMRCP-SHYZEUOFSA-N UTP 17.37777435 483.9685459 C00075 HMDB00285 0 PGAVKCOVUIYSFO-XVFCMESISA-N dCDP 15.81003323 387.0233743 C00705 HMDB01245 0 FTDHDKPUHBLBTL-SHYZEUOFSA-N N2-Succinyl-L-ornithine 13.36673959 232.1058778 C03415 HMDB01199 0 VWXQFHJBQHTHMK-LURJTMIESA-N 9-Oxononanoic acid 4.793100022 172.1099769 C16322 0 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N 2(alpha-D-Mannosyl)-D-glycerate 14.62643567 268.0793907 C11544 0 0 DDXCFDOPXBPUJC-SAYMMRJXSA-N Pantothenate 8.537342995 219.1107035 C00864 HMDB00210 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N Ile-Ala 7.818200829 202.1315602 0 0 0 0 D-4'-Phosphopantothenate 14.8595396 299.0769581 C03492 HMDB01016 0 XHFVGHPGDLDEQO-ZETCQYMHSA-N sn-glycero-3-Phospho-1-inositol 15.86416556 334.0666447 C01225 HMDB11649 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N 3-Methyleneoxindole 7.821406854 145.05283 C02796 0 0 IGXUUWYVUGBMFT-UHFFFAOYSA-N 2,5,6-Trihydroxy-5,6-dihydroquinoline 16.51517902 179.0582838 C06339 0 0 HPQLNKXDNOVXAK-UHFFFAOYSA-N Hydroxymethylphosphonate 14.25395367 111.9925298 C06455 0 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N chromate 14.5029068 117.9358582 0 0 0 MLRLOWJKLCLSNH-UHFFFAOYSA-M Orthophosphate 12.56468265 97.97698392 C00009 HMDB02142 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N METABOLITES_END #END