#METABOLOMICS WORKBENCH Ghizal_20200116_184909 DATATRACK_ID:1898 STUDY_ID:ST001304 ANALYSIS_ID:AN002173 PROJECT_ID:PR000885 VERSION 1 CREATED_ON January 21, 2020, 3:12 pm #PROJECT PR:PROJECT_TITLE Multi-omics analysis delineates the distinct functions of sub-cellular PR:PROJECT_TITLE acetyl-CoA pools in Toxoplasma gondii PR:PROJECT_SUMMARY Acetyl-CoA is a key metabolite in all organisms, implicated in transcriptional PR:PROJECT_SUMMARY regulation, post-translational modification as well as fuelling the TCA-cycle PR:PROJECT_SUMMARY and the synthesis and elongation of fatty acids (FAs). The obligate PR:PROJECT_SUMMARY intracellular parasite Toxoplasma gondii possesses two enzymes which produce PR:PROJECT_SUMMARY acetyl-CoA in the cytosol and nucleus: acetyl-CoA synthetase (ACS) and PR:PROJECT_SUMMARY ATP-citrate lyase (ACL), while the branched-chain α-keto acid PR:PROJECT_SUMMARY dehydrogenase-complex (BCKDH) generates acetyl-CoA in the mitochondrion. To PR:PROJECT_SUMMARY obtain a global and integrative picture of the role of distinct sub-cellular PR:PROJECT_SUMMARY acetyl-CoA pools, we measured the acetylome, transcriptome, proteome and PR:PROJECT_SUMMARY metabolome of parasites lacking ACL/ACS or BCKDH. Loss of ACL/ACS results in the PR:PROJECT_SUMMARY hypo-acetylation of nucleo-cytosolic and secretory proteins, alters gene PR:PROJECT_SUMMARY expression broadly and is required for the synthesis of parasite-specific FAs. PR:PROJECT_SUMMARY In contrast, loss of BCKDH causes few specific changes in the acetylome, PR:PROJECT_SUMMARY transcriptome and proteome which allow these parasites to rewire their PR:PROJECT_SUMMARY metabolism to adapt to the obstruction of the TCA-cycle. 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 delineates the distinct functions of sub-cellular ST:STUDY_TITLE acetyl-CoA pools in Toxoplasma gondii ST:STUDY_SUMMARY Acetyl-CoA is a key metabolite in all organisms, implicated in transcriptional ST:STUDY_SUMMARY regulation, post-translational modification as well as fuelling the TCA-cycle ST:STUDY_SUMMARY and the synthesis and elongation of fatty acids (FAs). The obligate ST:STUDY_SUMMARY intracellular parasite Toxoplasma gondii possesses two enzymes which produce ST:STUDY_SUMMARY acetyl-CoA in the cytosol and nucleus: acetyl-CoA synthetase (ACS) and ST:STUDY_SUMMARY ATP-citrate lyase (ACL), while the branched-chain α-keto acid ST:STUDY_SUMMARY dehydrogenase-complex (BCKDH) generates acetyl-CoA in the mitochondrion. To ST:STUDY_SUMMARY obtain a global and integrative picture of the role of distinct sub-cellular ST:STUDY_SUMMARY acetyl-CoA pools, we measured the acetylome, transcriptome, proteome and ST:STUDY_SUMMARY metabolome of parasites lacking ACL/ACS or BCKDH. Loss of ACL/ACS results in the ST:STUDY_SUMMARY hypo-acetylation of nucleo-cytosolic and secretory proteins, alters gene ST:STUDY_SUMMARY expression broadly and is required for the synthesis of parasite-specific FAs. ST:STUDY_SUMMARY In contrast, loss of BCKDH causes few specific changes in the acetylome, ST:STUDY_SUMMARY transcriptome and proteome which allow these parasites to rewire their ST:STUDY_SUMMARY metabolism to adapt to the obstruction of the TCA-cycle. 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 Toxoplasma gondii SU:TAXONOMY_ID 5811 #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 - DDACS_ACLko_1_shield treatment:No shield RAW_FILE_NAME=DDACS_ACLko_1_shield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_2_shield treatment:No shield RAW_FILE_NAME=DDACS_ACLko_2_shield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_3_shield treatment:No shield RAW_FILE_NAME=DDACS_ACLko_3_shield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_1plusshield treatment:plus shield RAW_FILE_NAME=DDACS_ACLko_1plusshield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_2plusshield treatment:plus shield RAW_FILE_NAME=DDACS_ACLko_2plusshield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_3plusshield treatment:plus shield RAW_FILE_NAME=DDACS_ACLko_3plusshield SUBJECT_SAMPLE_FACTORS - DDACS_1_shield treatment:No shield RAW_FILE_NAME=DDACS_1_shield SUBJECT_SAMPLE_FACTORS - DDACS_2_shield treatment:No shield RAW_FILE_NAME=DDACS_2_shield SUBJECT_SAMPLE_FACTORS - DDACS_3_shield treatment:No shield RAW_FILE_NAME=DDACS_3_shield SUBJECT_SAMPLE_FACTORS - DDACS_1plusshield treatment:plus shield RAW_FILE_NAME=DDACS_1plusshield SUBJECT_SAMPLE_FACTORS - DDACS_2plusshield treatment:plus shield RAW_FILE_NAME=DDACS_2plusshield SUBJECT_SAMPLE_FACTORS - DDACS_3plusshield treatment:plus shield RAW_FILE_NAME=DDACS_3plusshield SUBJECT_SAMPLE_FACTORS - Ku80_1_shield treatment:No shield RAW_FILE_NAME=Ku80_1_shield SUBJECT_SAMPLE_FACTORS - Ku80_2_shield treatment:No shield RAW_FILE_NAME=Ku80_2_shield SUBJECT_SAMPLE_FACTORS - Ku80_3_shield treatment:No shield RAW_FILE_NAME=Ku80_3_shield SUBJECT_SAMPLE_FACTORS - Ku80_1_plusshield treatment:plus shield RAW_FILE_NAME=Ku80_1_plusshield SUBJECT_SAMPLE_FACTORS - Ku80_2plusshield treatment:plus shield RAW_FILE_NAME=Ku80_2plusshield SUBJECT_SAMPLE_FACTORS - Ku80_3plusshield treatment:plus shield RAW_FILE_NAME=Ku80_3plusshield #COLLECTION CO:COLLECTION_SUMMARY Freshly egressing parasites were extracted through repeated syringe lysis (3x, CO:COLLECTION_SUMMARY 28G), purified from host cell material through filtration (3 μm pore size, CO:COLLECTION_SUMMARY Millipore/Merck) and pelleted by centrifugation (2,800g, 20 min, 4 °C). Pellets CO:COLLECTION_SUMMARY were washed with ice-cold PBS (3x) and metabolites were extracted in 250 μl CO:COLLECTION_SUMMARY chloroform:methanol:water (1:3:1). Samples were vortexed vigorously for 30 min CO:COLLECTION_SUMMARY at 4 °C and the insoluble material was pelleted through centrifugation CO:COLLECTION_SUMMARY (21,000g, 6 min, 4 °C). Samples were transferred to glass high-performance CO:COLLECTION_SUMMARY liquid chromatography (HPLC) vials and stored at −80 °C until analysis. CO:COLLECTION_PROTOCOL_COMMENTS Sample Source/Type details: Human Foreskin Fibroblasts CO:SAMPLE_TYPE Fibroblasts #TREATMENT TR:TREATMENT_SUMMARY Intracellular parasites were incubated in the either the absence or presence of TR:TREATMENT_SUMMARY Shld-1 for 16 hours before samples collected #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Pellets were washed with ice-cold PBS (3x) and metabolites were extracted in 250 SP:SAMPLEPREP_SUMMARY μl chloroform:methanol:water (1:3:1). Samples were vortexed vigorously for 30 SP:SAMPLEPREP_SUMMARY min at 4 °C and the insoluble material was pelleted through centrifugation SP:SAMPLEPREP_SUMMARY (21,000g, 6 min, 4 °C). Samples were transferred to glass high-performance SP:SAMPLEPREP_SUMMARY liquid chromatography (HPLC) vials and stored at −80 °C until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RSLC CH:COLUMN_NAME ZIC-pHILIC, Merck #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 DPSOHV ZHUH injected onto a Dionex RSLC U3000 LC system (Thermo) fitted MS:MS_COMMENTS with a ZIC-pHILIC column SDUWLFOH VL P0 MS:MS_COMMENTS DPPRQLXP FDUERQDWH DQG acetonitrile (B) were used as the mobile phases. A 30 MS:MS_COMMENTS min gradient starting from 80% B to 40% B over 20 min, followed by washing at 5% MS:MS_COMMENTS B for 3 min and re-equilibration at 80% B, was used. MS utilised a Q-Exactive MS:MS_COMMENTS Orbitrap MS (Thermo) with a heated electrospray source operating in positive and MS:MS_COMMENTS negative modes (rapid switching) and a mass resolution of 35,000 from m/z 85 to MS:MS_COMMENTS 1,050. Sample injections within the experiment were randomized to avoid any MS:MS_COMMENTS impact of systematic instrument drift on metabolite signals. Retention times for MS:MS_COMMENTS ~350 authentic standards were checked manually to aid metabolite identification. MS:MS_COMMENTS Metabolomics data sets were analysed using IDEOM. Raw files were converted to MS:MS_COMMENTS mzXML with msconvert, extraction of LC-MS peak signals was conducted with the MS:MS_COMMENTS Centwave algorithm in XCMS, alignment of samples and filtering of artefacts with MS:MS_COMMENTS mzMatch, and additional data filtering and metabolite identification in IDEOM. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Signal Intensity MS_METABOLITE_DATA_START Samples DDACS_ACLko_1_shield DDACS_ACLko_2_shield DDACS_ACLko_3_shield DDACS_ACLko_1plusshield DDACS_ACLko_2plusshield DDACS_ACLko_3plusshield DDACS_1_shield DDACS_2_shield DDACS_3_shield DDACS_1plusshield DDACS_2plusshield DDACS_3plusshield Ku80_1_shield Ku80_2_shield Ku80_3_shield Ku80_1_plusshield Ku80_2plusshield Ku80_3plusshield Factors treatment:No shield treatment:No shield treatment:No shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:No shield treatment:No shield treatment:No shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:No shield treatment:No shield treatment:No shield treatment:plus shield treatment:plus shield treatment:plus shield Dihydrogenphosphate 296392 421274 357803 189560 407720 391399 397699 366928 380761 242259 343726 392785 296452 477702 327951 345822 335746 330959 Coniferyl aldehyde 37691 403926 83532 86774 429412 72305 57795 466968 94234 74222 442199 37805 113442 366095 110371 88926 432621 89172 Trifluridine 98295 79407 38610 74155 96687 83022 161426 125155 102460 63433 200398 86019 69056 113173 82441 137972 66041 112451 L-Kynurenine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Orotidine 45499 161114 100895 96254 218660 174238 147797 153790 164534 71218 145202 164761 104259 205450 162332 144567 158603 179011 IMP 2629765 2391116 1849841 1716309 2540978 1091966 1410863 1689661 624042 703910 2140172 682181 510585 1543845 488838 1150854 732023 565246 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 51359 72253 55702 52673 128331 74353 84678 65708 73928 41632 77975 72867 52746 92787 60204 62467 54248 81049 hexane-6-ol-1,3,4,6-tetracarboxylate 78490 73063 86086 74255 81873 93626 80353 75668 79185 77628 71729 80856 98947 85655 103836 99026 75824 139776 dTDP 309392 396381 294750 246472 408508 369091 380678 413955 397303 278001 355736 358545 310696 602695 383690 496703 376971 398253 ATP 21801788 25121382 17351696 9697821 27022688 19328580 16888150 15444139 12771716 6456703 16760570 12729329 9530003 16805932 10319515 10008851 7828144 8832774 FA (12:1) Decenedioic acid 285579 301599 417652 288452 338538 310759 273086 391939 553843 333786 304839 396669 311681 394698 374364 327996 340571 344231 dTTP 157475 111023 107666 117168 0 0 176264 0 52907 118956 16240 56811 138165 19021 86911 161333 0 0 N2-Succinyl-L-arginine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanosine 3'-diphosphate 5'-triphosphate 124940 137447 85110 137255 135121 121320 126253 157808 131259 111976 112450 147160 141970 129699 140633 121376 134157 128604 10-hydroxygeraniol 254337 857005 244809 191142 766211 330800 244314 758509 296332 211760 824025 242841 298012 858965 272429 299166 703060 250677 10-Oxodecanoate 105080 93090 73035 109537 144603 113902 135810 135744 98324 113337 171305 120710 162206 115700 140943 183978 140897 179165 Diethyl adipate 112895 223202 76639 124098 223001 66223 146123 261607 109124 92947 254397 78234 131342 222245 84050 89115 238614 158795 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 359625 307889 289423 270076 440719 313258 379656 272171 288767 204245 331608 275979 241845 358475 238798 341470 236336 259176 Decanoic acid 1773673 5563780 1628852 1813507 6474542 2013502 2216374 5125933 1917416 1639461 5263857 1980493 1832650 5237036 1861563 1869324 4707941 2073421 Elenaic acid 123664 124726 173463 86140 149230 131233 145227 110919 170414 76035 109900 119692 104673 119776 118700 99325 103652 125131 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 74509 145952 173504 76287 122597 227641 164043 221284 152045 65633 115755 159569 197194 311467 175821 226892 382855 67875 Glu-Ser-Ser 345854 352478 253041 199424 406198 317621 343330 275441 285340 184096 312178 250590 244059 327043 234962 283943 226671 254605 CDP-ethanolamine 993220 1972724 1352192 1441050 2690588 2233972 2459722 2096609 2140696 1299703 2176947 2172873 1708068 2640540 2045074 2202175 1766078 2193606 [FA hydroxy(11:1)] undecenoic acid 163817 375894 107326 127412 391055 119665 144364 401966 133677 127211 470192 137663 156264 380717 153344 188033 391056 160300 [FA (11:0)] undecanoic acid 708045 3760322 741171 677843 3862376 811323 873104 3546802 782488 671289 3788162 678862 833512 3497575 845511 769479 3508769 727771 Bergaptol 40443 0 0 0 0 0 0 0 0 61743 0 0 0 0 0 0 0 0 Furosemide 186136 160044 104931 115874 169713 126740 136164 139704 121999 92647 168867 116815 111600 129723 101347 118465 128874 100286 p-aminobenzoyl glutamate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 56913 441922 51206 50889 404636 47790 153704 344405 81855 79616 366495 41211 76652 417537 49656 92965 432501 54876 FA oxo(12:1) 4687727 27121428 4139128 4477166 29317070 4161340 5330713 25180354 4032793 4352940 25028644 4089895 4527639 25861218 4144362 4412411 23754718 4566297 Polyethylene, oxidized 106967 452056 32145 79568 373813 45951 55168 425221 47168 83119 372515 36736 84261 450049 43186 46872 369792 42924 N4-(Acetyl-beta-D-glucosaminyl)asparagine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N6-Galacturonyl-L-lysine 141753 139273 118116 98240 185741 138545 188568 101275 114894 80313 138788 114679 79590 147688 91226 128474 105187 108471 FA (12:1) dodecenoic acid 279764 1405598 260572 259159 1071268 342475 267845 1254657 289001 214384 1362294 312298 242052 1436879 311411 297259 1368669 275092 Ile-Ala-Ser 65952 52584 47576 69019 61339 47800 58193 39114 49498 52894 40759 63659 56745 57832 61878 46340 43526 52339 Dodecanoic acid 29558340 25594340 13524086 24247800 18103994 15971786 19075984 16620678 14837564 18698344 17464726 15405773 22708192 36459864 10121311 19284334 22811286 22670894 FA hydroxy(12:0) dodecanoic acid 32737 165775 0 0 181405 0 0 154865 0 32629 177897 0 75004 149836 32961 0 143077 33623 Galactinoldihydrate 299378 209500 83801 146062 168192 88693 192884 230921 68211 91736 384757 56635 137558 159201 101574 99081 161616 83368 sodium dodecyl sulfate 8652050 7062802 6786895 13959872 12012434 7872541 8245311 6416674 6463637 8496499 7338674 6915747 11695564 19970418 4910333 7915101 10889510 9223599 Precocene 2 0 295499 0 0 251708 0 0 246532 0 43011 252221 0 0 347579 0 62899 345211 0 4-Heptyloxyphenol 236672 1491128 350008 170272 1538947 316985 193107 1308683 235742 220521 1298277 220629 146279 1443628 313028 219353 1369877 230582 [FA] Methyl jasmonate 188940 2305816 180093 305232 1995698 332418 369931 2411360 326965 282022 2239708 146055 328306 2195944 281355 314938 2079467 192324 (R)-S-Lactoylglutathione 11592 82270 53588 34139 106784 86453 64497 96939 76554 42021 123427 86534 59831 128276 85516 82064 94090 114218 2-isocapryloyl-3R-hydroxymethyl-γ-butyrolactone 166675 819037 144598 171659 848573 164630 187167 813780 149234 165279 733042 152921 163285 841275 166292 194160 803246 167838 FA methyl(12:0) dodecanoic acid 1197779 4877255 1017515 866918 4955298 957731 1078401 4707357 1030607 751996 5005557 965954 1120807 4724329 1015092 1009219 4832505 1154559 Thienodihydropyridinium 3146184 449954 176969 481646 713962 200898 483295 684413 171950 372161 2595668 152395 241611 312609 178424 259612 340644 192386 Indicaxanthin 176203 201124 145122 151216 200530 159320 204147 158458 144496 132169 146373 167759 133860 173276 117606 198681 133846 140672 Sinalbin 300935 240758 210542 290165 290417 268217 177809 175816 158984 146884 213299 143716 157059 219137 145346 218290 149030 178775 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-(alpha-Hydroxyethyl)thiamine diphosphate 142111 129676 100945 94177 157327 123333 113688 115109 76006 58797 105733 98748 82553 118154 94669 106062 76869 113430 alpha-Irone 5898688 43566348 2973805 5695869 46681792 2982658 6360424 42575292 2893847 5811387 42058656 2936263 5855472 44183784 3159600 5408902 47236792 2948764 7E,9E,11-Dodecatrienyl acetate 104580 482029 82798 117704 487388 188670 127635 429536 84540 79260 437353 133069 156488 486409 133300 94652 521313 114611 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 105003 736156 63789 152182 748407 94691 95961 581309 154201 83540 709054 110011 135911 604155 171884 84612 616567 85656 Tetradecanoic acid 34578944 52674200 40945988 20184444 57890364 39992580 19760030 33765708 33992896 14281016 37966844 29039056 14845570 45094220 24868834 18529528 39527580 31129494 Sodium Tetradecyl Sulfate 2444841 2125230 1881919 2722306 2001126 1920763 2059014 1503328 2025567 2033854 1957531 1799262 2803018 3344767 1607866 2155154 2855208 2195092 2'-Hydroxydihydrodaidzein 0 385952 275091 227006 406243 373354 444608 274685 428582 191605 146614 309600 298494 420336 409053 470984 321558 379283 Cyclic ADP-ribose 4596834 5696972 4547854 3429281 5719690 4775179 4357709 3981257 4419053 2301205 4107240 4350896 3147614 4854396 3671387 3200023 3246653 3771492 UDP-glucuronate 86590 115928 138904 52924 95781 139228 89621 100173 109239 65426 73719 106289 65780 103495 99703 103916 72401 103038 Bakkenolide A 613726 2139107 563531 595590 1969215 487835 568290 2004176 500918 571699 1812871 616497 552026 2122146 547538 603481 2189605 566680 ADP-ribose 0 42035 29029 52929 65214 77117 54815 70369 113028 37907 63051 125095 37125 95454 112269 73430 103685 144145 UDP-glucose 14985334 19381832 13575772 15407185 27240098 21404176 23182968 17259592 15273302 13138747 21418996 15856892 11983620 19241632 12768650 20190698 13299677 15793512 Tributyrin 307805 2318943 381790 253927 2140577 452012 288497 1838791 395566 192385 1839099 435119 206946 2172772 401326 233070 1626933 428171 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 241633 1446870 597425 327773 1489324 558690 385534 1066217 446949 394767 1329426 412236 227517 1519850 370172 246299 1375675 583359 Cys-Lys-Cys-Cys 0 250739 228511 138309 273663 187860 200550 200650 257297 121151 161963 235379 180508 349981 237939 294987 205905 231649 7-methylsulfinylheptyl glucosinolate 70974 124348 87063 67423 118910 120372 126865 113687 138931 78634 118719 109356 105271 124731 107314 94600 99952 130325 7-methylthioheptyl glucosinolate 88774 325967 320647 377953 319992 309688 364349 310416 364837 370636 254239 305604 382963 372444 328252 368246 332394 306705 Pentadecanal 414424 303780 276159 158413 259776 278912 251663 201074 194788 69245 242080 219509 85704 169160 199386 185080 110119 240054 FA methyl(14:0) 4289854 9026922 4101137 2969987 10650183 3197447 2634882 8554884 3973586 2497084 9324838 3820034 3030236 10401036 3350920 2994866 9468212 4290759 [FA (16:4)] hexadecatetraenoic acid 0 0 48060 0 94245 0 0 116210 0 0 75987 0 0 94427 39979 0 0 0 Ala-Asp-Asp-Gln 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GDP-L-fucose 88059 96182 85745 71460 122021 112291 106746 102497 90907 45373 91177 95252 79715 127713 72812 89162 66375 80017 Ala-Glu-Glu-Ser 87054 82986 65057 74257 104129 141015 105505 67952 61161 112626 143295 44267 89043 109031 33865 106889 53042 155416 Ala-Val-Asp-Asp 133679 159254 99613 103987 234673 182791 196883 125417 143636 76231 173724 123499 105566 180965 116587 129984 105530 145956 Asn-Asp-Gln-Ser 138488 174063 146568 113602 192298 219649 188509 141737 150161 130097 213461 140492 146747 166965 119190 169748 131732 239531 Cys-Cys-Gln-Pro 1207151 1935817 1378618 1299984 2156520 1786473 2023728 2047385 2046660 1362371 2027874 2168344 1785942 2125099 1921543 1604536 1883781 1982893 Ala-Leu-Thr-Ala 125680 132183 107244 81697 126132 112618 123783 107977 108392 64423 109504 110347 74084 124889 93258 103653 95721 107142 Ala-Met-Met-Ser 45004 91058 39447 64301 153839 124645 107556 59563 94111 40291 77913 77335 41492 114188 55045 80184 41785 102337 FA(16:1) 53038400 53979776 71128216 23246176 62201988 64761228 28868898 28942568 49405260 17705846 35749104 51495248 20679538 42592844 40308232 31162106 34913616 48947976 FA oxo(16:0) 1165856 4117374 855735 898180 4389741 964684 1047477 4034858 858167 738629 4189559 756958 847786 4337819 838258 886882 3963002 1023191 8-methylsulfinyloctyl glucosinolate 88484 190821 111814 120842 231187 175997 161297 188017 145203 88906 148780 138030 100619 200282 107600 139151 168627 126590 8-methylthiooctyl glucosinolate 0 253478 195164 191984 238826 209589 296674 257621 227052 163576 141739 194287 207742 270136 225392 264334 191712 223809 Hexadecanal 2322611 1827847 1953627 993937 1915657 1785204 1562446 1158499 1188903 748063 1585116 1115658 747747 1460221 970187 979978 847597 1122968 FA(16:0) 480872448 1014332928 381053056 426854784 856571456 368894400 352710368 792980416 360229152 342958208 817079744 358345088 371824448 971273792 310058720 358929536 805110272 401745056 FA hydroxy(16:0)] hexadecanoic acid 517430 3109770 635702 374547 3180517 476729 534062 2904960 528739 473702 2903880 591243 397785 2765412 534880 524516 2738562 547466 Zopiclone N-oxide 135497 86379 79334 113861 86772 80777 88241 94995 84305 100492 103453 107758 104042 88411 87983 85122 93200 72747 4beta-(2-Aminoethylthio)catechin 431505 451908 113833 290382 351520 132082 349793 270397 81414 289050 158357 89403 240854 314752 49099 266078 226918 74905 Ala-Glu-Asp-Glu 83475 89570 71180 50937 92654 78628 74043 69447 66993 52494 89463 65002 56988 113112 54470 80425 58838 60385 [6]-Paradol 120707 500037 0 105026 193882 0 0 0 0 0 141139 0 0 0 0 101336 0 0 Phytuberin 696410 685792 854008 599106 870732 798746 817434 736199 1194149 759156 751822 1019598 710606 1256677 930378 836816 845494 747477 UDP-N-acetyl-D-glucosamine 19670000 25333524 15268821 18668568 33878196 25903112 32395612 24296284 22902430 17853304 27352148 22887618 19343610 30525054 18360736 26265044 19604558 23015354 Asp-Val-Pro-Ser 36840 59926 36603 66294 106726 94751 113075 74771 93426 65015 99039 101079 88216 103202 85575 98163 79116 117144 N-Undecylbenzenesulfonic acid 2594876 5815004 3450835 4159014 7197763 3591489 2391311 3067459 4103915 2318215 3506588 3681953 3600582 5068182 4609206 2165450 7793822 4688605 Asn-Met-Cys-Pro 207631 329190 244175 167738 327195 336538 244072 333620 263386 153262 390561 271796 221936 355277 328971 263075 218449 265738 Asn-Met-Thr-Asp 44496 85232 102402 14747 66631 93120 0 50778 45447 0 51198 44598 0 50177 44666 0 34956 42088 FA methyl(16:1) 4028355 3866465 5310338 1662083 4633797 4849831 2203470 1911525 3192857 1271010 2898034 3440861 1874702 4629325 3101380 2041139 3288205 3753746 FA (17:0) 4098987 7476501 4253630 3344066 8564995 3715102 3366587 6579644 4054953 2198959 6496608 3730555 3308958 7676772 3530912 3032125 7171559 4312177 Quinoline yellow 360549 464794 313283 284027 441396 471759 444970 385457 323503 525144 513644 347840 401324 447608 246268 434097 271671 468411 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 2855832 2041696 2814343 2154116 1842903 2696174 2050039 1371620 2635663 2094039 1526027 2173446 2349206 2766249 1705144 2167705 1721994 2936195 2-Dodecylbenzenesulfonic acid 2497084 4987643 3271522 3401111 6116504 3187279 2223819 2861706 3214105 2231845 3183727 3574468 3376838 4470095 3786577 2261365 6276157 3578952 Cys-Met-Gln-Pro 676022 956459 847600 675156 731578 955670 767522 960863 766517 609757 817075 852177 599824 863510 919047 887641 628713 881531 Maltotriose 65444 77583 82898 44938 65317 78377 56644 58782 60097 36629 48086 54911 48483 36039 49976 45141 40760 56380 Linoleate 36735944 26475620 33859436 27190042 25707200 29901106 21165430 16389089 23191434 21538092 16857740 23840140 24483176 35158288 19623646 23814304 19696516 30607836 [FA (18:1)] 9R,10S-epoxy-12Z-octadecenoic acid 453419 953919 535861 421678 757857 617202 484636 831043 470993 370466 750177 494313 395385 981906 469201 404309 839772 643301 [FA (18:2)] 3Z,13Z-octadecadien-1-ol 837805 531550 672545 324023 610305 560297 435004 259100 339735 209300 481997 400839 260654 405401 280174 306498 246793 364639 [FA (18:1)] 9Z-octadecenoic acid 227217248 202591504 301616128 127449376 280875264 279895936 134378400 146813904 228574144 96786192 168735776 219799904 115917208 207828288 207709776 152909040 172795296 239687280 FA oxo(18:0) 1839739 5773542 1331600 1835163 4318902 1249218 1553477 3441512 1245530 1275119 3932880 1307202 1322335 4717068 1391598 1390207 4191390 1838502 Octadecanoic acid 218516608 347181024 146141600 232376816 317107744 151991072 174116688 315180608 148893616 170938672 318239296 138216352 202143376 423058368 121761512 170382384 329168704 188837024 FA hydroxy(18:0) 527538 2307685 846128 516610 2074046 840321 867366 1773959 795862 569084 1823692 792174 657239 2194414 850127 873401 1770580 781072 Aurin 188012 208861 176683 119137 160712 294790 181675 172728 171156 108730 256032 199098 115097 199352 160548 159137 107124 207556 Tetrangomycin 12087094 2478952 2498836 10811538 1217276 73299 8746869 623753 1014506 9164118 2665989 1091840 10091085 1240304 705766 9541924 41520 2478611 7-Hydroxy-R-acenocoumarol 72804 63433 49930 86920 16375 0 112353 0 55087 191092 52883 40776 155586 63324 44555 149298 0 75776 Gibberellin A51-catabolite 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 FA (19:1) 1986944 2120534 2525424 1205208 2563611 3066781 1777532 1608767 2144156 1065928 1893659 1840969 1288273 2203368 1690564 1383472 1586884 2226308 FA methyl(18:0) 964651 2381422 851320 653225 2913589 813092 889589 1880880 973388 557159 2200566 870758 806570 2369516 746635 936785 1958675 851050 FA hydroxy(19:0)] nonadecanoic acid 660228 649413 638041 355113 848640 634585 442308 441150 365127 261537 664880 405757 269034 574954 338379 403909 371752 417891 Psoralidin 184970 54505 53057 130742 0 0 133491 0 25058 113357 52896 26137 99825 0 25118 90399 0 27321 (Acetyloxy)triphenylstannane 443364 2177894 1213380 1206733 4081623 3630675 1876302 2457634 2390089 979498 3348375 2513226 1029311 3000097 2107493 2057692 3470842 2897153 Glepidotin B 725092 951219 669865 789235 866100 876510 912956 902798 836401 763704 986927 818325 779148 886594 750839 953012 816217 856058 [PR] Abietic acid 3728389 2048052 3452582 1051843 2697315 3267250 1236597 1396212 1418943 584866 1801768 1581102 757701 2080027 1489793 1412021 928518 1638524 FA (20:4) 37910532 23261412 37580440 11323315 27220162 26763234 11794141 11786970 16662089 6532127 16028422 14315470 7220189 19772054 14528469 11813400 10328390 16079829 Icosadienoic acid 5010550 5845255 8290452 3109497 7210238 7757923 3154884 3762424 5609408 2592480 4192195 4806024 2969849 5194475 5160372 4018611 4121551 5607930 [FA (20:1)] 11Z-eicosenoic acid 16538999 22103876 18705070 18803170 36282404 31785034 22828910 23150680 29796792 16697128 33031122 29928156 18366056 33864068 27335808 26710324 24188806 33836320 FA (22:0) 207777 641689 317184 307571 376355 278851 216242 289582 322342 195309 457596 315928 192511 420255 286235 171876 344819 336307 Chelirubine 47302 87980 107441 88659 93848 0 142224 54202 109415 94795 48705 79339 98276 50236 101238 150633 29316 88318 Acotiamide 154578 204752 136100 83058 256081 138147 183879 154740 160265 106693 176303 127314 96503 182386 114293 138088 157656 98615 CoA 1946392 4138998 3366771 1302425 4177886 4160831 3345002 3908812 4129147 1896212 5082061 4408304 2258634 4419772 4333798 3585366 2666456 4252054 Ile-Met-Met-Pro 52142 66506 43151 47298 135684 84758 86327 50246 58121 45292 75365 54110 49851 51455 45051 89565 41993 77525 Homophytanicacid 169114 1644458 183245 282477 1850366 0 251165 1233866 0 224329 1634095 246026 173939 1358954 177588 224211 1538116 218379 1-O-Octadec-9-enyl glycerol 720043 629865 802507 320283 760592 646504 450766 473217 489749 335147 653124 515706 311041 488531 467801 402804 403517 468590 MG(18:0/0:0/0:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tipredane 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Docosahexaenoicacid 4669471 2943668 5060366 2086374 4409722 4457070 2113167 2296106 2978625 1272769 2677873 2981741 1405037 2979739 3145487 2176002 2154243 3236638 [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 7707106 5004753 9095230 2815838 7266070 7601139 2836103 3034183 4607694 1939268 4271173 4258915 2320026 3835275 4123114 2844290 2915757 4426610 [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 2564093 2025768 3302305 1303972 2540159 2610420 1265864 1088704 2234691 760383 1674747 2101001 1018334 1530169 1701856 1268017 1405863 2118040 α-D-xylosyl-(1->6)-β-D-glucosyl- (1->4)-β-D-glucosyl-(6->1)-α-D-xylose 162297 99325 107070 33816 0 68108 78414 0 0 96055 97536 40465 82006 0 0 0 0 117514 FA dimethyl(20:3) 1909227 2004903 2762092 1140017 2569114 2585458 1227584 1371314 1860853 806208 1879062 1905750 1059476 2152976 1918245 1312325 1694351 1905326 [FA (22:2)] 13Z,16Z-docosadienoic acid 702132 749482 732959 520123 1122507 846072 769482 663305 760598 499788 719214 758334 599478 1063356 609528 826317 820356 833885 Pipericine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 [FA (22:1)] 13Z-docosenoic acid 2396162 2541147 2823427 2005319 3544803 2880312 3320023 2619649 3560676 1926018 3686090 3433762 2510144 4318605 3212954 3050683 2724317 3382459 Docosanoic acid 1475245 2132450 1316855 792730 2173653 1079794 1102722 1993644 908771 645547 2382927 926741 813401 2213827 729552 1008628 1888696 1174892 Narceine 326032 382108 256057 325820 522216 369139 447194 377173 428424 280303 403583 368583 338345 398042 332088 344521 317924 361569 Musabalbisiane B 0 0 0 0 0 0 0 0 300278 0 0 292822 0 0 362269 0 879701 206434 Asp-Leu-Phe-Asp 83010 105432 70467 66999 138706 106784 94548 68984 71896 60125 109171 72242 59143 88768 57443 79716 67159 78412 Acetyl-CoA 72054 75188 43477 31892 94568 85399 167859 131127 117203 58752 148702 118944 91014 156758 74753 120039 97870 115353 Arg-Lys-Pro-His 273777 270524 269976 283619 240128 273847 339263 245018 276977 335693 262238 294229 304529 287106 303793 251022 253549 286291 [FA (23:0)] tricosanoic acid 252924 858161 429835 304582 1145450 152097 204231 804333 177096 139731 962581 324962 194169 1022002 180991 150692 933089 498019 Inumakilactone A glycoside 0 437408 184214 113104 307868 261557 190400 320030 329794 159929 360847 278954 196397 359869 223172 281656 313637 264779 Magnoshinin 492924 3708412 366735 484187 3311409 380348 475355 3503310 398336 490238 3727828 417745 537185 3344640 355104 445743 3696918 381484 Stachyose 238882 215333 190603 143556 242130 209189 176200 139018 189929 106185 170422 174714 139874 174323 149826 157252 132797 162606 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 846312 634281 644320 442174 729286 831501 448666 496634 517815 363323 587980 343549 178442 650360 235800 547495 399558 535049 [FA (24:0)] 15Z-tetracosenoic acid 4514231 3451924 3803314 2554314 4019073 4004882 3807697 3606009 3812831 2321622 4335587 3925652 2858937 4737805 3580524 3656057 2985278 4170061 FA(24:0) 2810964 2472411 2279118 1467068 2635620 2030860 1961249 1979478 1700714 1259936 2574645 1681494 1350323 2997477 1496817 1785096 2105408 2010089 Ile-Phe-Pro-Pro 560061 858350 626183 532412 1575824 1150050 768364 1400613 1055824 534486 972243 1219482 697263 1637141 865069 811560 1129176 1166203 [FA (25:0)] pentacosanoic acid 396004 944439 455582 313223 918714 194319 159080 801136 331317 0 976927 197080 177869 957677 320174 181074 1044240 292553 Gln-Leu-Lys-Tyr 1208930 1276920 1145753 1347499 1213602 1248587 1242305 1242151 1161023 1518685 1178857 962507 1066089 1179866 1123634 1142115 1180233 1103254 FA (26:1) 5478943 7235174 4473709 16145222 22171356 19598412 27308676 25231324 32404016 19101634 31659066 32776840 24722272 38317808 38342868 37597932 27474502 40064716 Sucrose monopalmitate 320849 455538 399483 295646 513723 433812 325982 421533 468796 325262 370743 458862 344623 581126 439395 528585 583308 567818 FA (28:1) 330497 535137 240719 698981 990956 732935 952681 1089467 1294539 915765 1092790 1682437 991354 1960861 1590063 1754182 1356887 1805888 Dichloroacetate 1100418 421845 782856 1479960 345595 0 1272683 0 526655 1495863 400980 427092 1347153 370181 575643 1374030 0 567677 Oxalate 199491 227408 218552 204937 196768 212799 194280 211801 191499 201569 226116 200266 221081 204571 186070 193724 242139 187829 ETF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Sulfoacetate 55512 45620 51954 52838 75061 43189 54552 59974 46351 64040 60116 44651 46901 131051 61534 52129 72373 64465 Taurine 2388366 16174561 14852832 11932221 16756222 17694858 19531460 14594454 19586980 11695606 8223006 19404868 16164027 21067818 17208960 20366370 14828040 19931546 N-(Tetradecanoyl)-sphing-4-enine 1071477 1106752 789818 790131 1561411 1435844 1096458 824187 837572 594559 1266846 780720 446119 780698 580286 806919 663428 795275 PA(30:0) 1270742 1460339 1963188 1283299 1283941 2098467 1536953 1298785 1615931 1138542 1257606 1479429 1152700 1271033 1774778 1775876 1048434 1690884 N-Palmitoylsphingosine 3601532 2658097 3652808 2559055 7913812 6359332 4965991 3551338 4755595 2396370 4389559 5943707 2747337 6691626 4943843 5955026 4555323 9908934 [PG (28:0)] 807145 1388798 970313 1241307 2232919 1800187 1504839 1041912 1182032 981222 1618546 1332212 1057446 1147763 1091448 1195330 878076 1351720 EPC(d32:1) 469525 395234 352478 397114 381827 325202 239766 313789 300279 304187 337463 265886 293142 266851 225785 257393 240712 197288 PA(32:1) 2762565 2974409 2885912 3132218 2611428 3317449 2827282 2537894 3190657 2535906 3222941 2885104 2773329 2963057 2812974 3362975 2018316 3027206 PE(30:0) 298062 374907 353268 264783 356303 335421 303616 260151 277008 265557 239964 265901 240720 276307 271492 271440 222751 335181 Digitalin 169215 223674 180346 139597 213688 216745 228481 174083 175342 148002 177017 175384 144488 180457 144989 191362 121965 157713 Cer(d36:2) 535920 768841 421496 278958 722286 584152 712180 546352 634311 406829 587284 526789 440991 848289 503362 699117 383291 647698 Cer(d36:1) 721615 1075786 506065 695599 2073602 1195582 1198862 914636 1188558 337958 1243264 1098310 607062 1898440 1043858 1386609 1764206 1531528 PG(30:0) 1504000 2474552 2853822 2367898 3643187 3496833 2898131 2683424 3555760 2240479 3212189 3728664 2569397 3468160 3608133 3837794 3185597 4183606 PA(34:2) 2082665 2644530 2091275 2106900 2222120 2157915 2625473 2174606 2254371 1970464 2189171 2108061 2229641 2183081 2032296 2275782 1471812 2412713 PI(28:0) 1417021 2217612 1913225 1603114 1625414 2190908 1327198 1383571 1968297 1131633 1511662 1601809 1179795 1084231 1577623 1391431 1244160 1408675 PA(34:1) 2740317 2920687 2816791 2625413 2837906 2627952 3528415 3389650 3222202 3371670 3138606 3456631 4003841 3538322 3704249 4196935 2344255 3413202 PS(32:1) 2313320 1778012 2013918 1845836 1747307 2307435 2001377 1642513 2188767 1861296 2233444 1911817 1729411 1676600 2083488 2019368 1305163 1879117 EPC(d36:1) 367009 332989 299800 416463 490993 330303 540476 447473 429127 406891 452999 433443 435153 605065 481866 576570 659940 451782 PI(30:1) 1745107 1880857 2017596 1849908 1658938 2204496 1665188 1126357 1778934 1173090 1908254 1502367 939825 900698 1104586 1322967 1120910 980817 PA(36:2) 2901593 3523237 2848765 3670204 3579902 3421855 4277411 3396188 3573654 3943307 3669661 3528836 4769262 3648588 3868960 4071347 2903749 3417862 PC(31:2) 386488 605335 655063 413638 766304 778203 601031 520643 748618 297431 550615 743210 408951 638010 625892 577851 478022 855699 PI(30:0) 14159834 11107797 17168906 13954892 11910646 17366408 11210060 9946539 12698341 10517569 11673616 12336854 10051724 9309137 12146530 12307826 8104397 11315971 3-Oxopropanoate 73260 101540 84919 62889 103467 84484 101604 82790 59437 83321 112144 76554 61490 94875 46639 65064 64688 71101 Hydroxypyruvate 66860 79844 65299 78590 115819 88964 130120 101421 138859 71767 127442 110892 114004 166682 97947 120754 96170 134190 (R)-Lactate 2809137 6795298 7508647 2798482 6486008 10058497 4082717 5122284 6230574 2741846 5825889 6089050 3326136 6881499 5226751 3735538 4927372 8979665 Glycerone sulfate 34778 84160 56057 41499 90802 83016 66648 94172 107545 47596 91292 79388 60227 97492 88763 87605 98025 88205 L-Cysteine 0 15926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Cysteate 491197 1011264 741730 720396 1412607 1133410 1371022 1254089 1411829 696988 1212564 1351320 1038240 1572722 1288406 1290114 997047 1442947 S-Sulfo-L-cysteine 17057 18534 29914 15176 10630 0 36328 0 14539 32013 34184 9643 15592 12127 12557 15530 0 15466 Propanoyl phosphate 46897 109285 114005 28102 105167 103200 51501 73522 78450 15438 75114 93616 35293 99294 84031 37410 114039 82157 3-Phospho-D-glycerate 1720761 1755868 1136001 1283234 1994169 1642008 1965314 1291453 1121716 853393 1562162 1046500 1324039 1596434 834526 1169060 737525 903822 N,N'-Dimethylurea 123750 129419 85556 108206 149747 145200 105640 92682 92142 67602 164836 78150 104656 122294 60332 120976 66063 116192 sn-Glycerol 3-phosphate 11835951 12778670 15019779 7521631 14907287 14670282 10626262 10860308 14470290 7255584 10594021 15047193 9939813 13962848 14747005 10716687 11422175 12746611 PG(34:3) 560955 476414 480475 265077 457151 419475 518566 350518 403037 199088 349381 423159 308339 377961 305388 394575 273055 317219 PS(34:2) 4016241 3664330 4338283 3554002 3625425 4433385 3822956 3063700 4154118 3454519 4398965 4211164 3263349 2993078 3611317 4309253 2779608 3671048 PG(34:2) 1786774 2123644 1471001 1141142 1629481 1656462 1603429 1461429 1299683 1036444 1477873 1422451 969511 1417110 1060147 1208149 1105438 1361244 PS(34:1) 3752047 3383556 3612582 4151552 3855846 4051768 4901313 3846064 4803429 4660430 4746375 4466556 5114587 4608345 4894805 5441247 3683375 4746042 PI(32:1) 15075293 15112385 17151632 15131641 13023157 17957192 13305864 11371000 16250007 12502613 14628833 14042262 12730978 11757447 13942361 14693796 10504444 13693697 PS(36:3) 3022273 2566321 3258803 2281979 2915381 4002536 3179637 1956676 2891246 1994480 3020253 2798993 2160732 2157644 2313555 2518634 1894613 2396452 PG(36:3) 2351977 2516920 1754209 1341686 2011172 1738527 2183114 1872499 1598389 1132811 1918875 1818741 1419260 2268963 1512077 1697190 1320012 1592936 PS(36:2) 8525941 9345906 8367173 11343542 11439659 11822785 13070790 10157810 10909922 12415644 12274003 11190582 12544437 11998851 11669086 14318977 10778824 11054375 PG(36:2) 8589123 8324517 4940781 4597730 6789420 5196307 7129440 6732728 5496252 4347170 7207703 5149596 4995329 7576769 4691651 5649976 4491107 5140324 [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 1100556 488467 602893 278113 562641 439085 276351 289584 353869 176221 371631 340094 237699 408553 264180 338901 251997 466023 PS(37:4) 6400186 3747675 7255184 1471186 2157156 2948120 1909570 2469519 3037304 1637572 2147343 3018300 2201547 2709079 3267422 2489531 2213226 2708844 PS(37:3) 3486121 2763539 4522240 1225099 1491884 1730707 2009304 1921786 1991959 1412667 1375781 1972510 1746686 1741203 2120043 1966362 1508596 2166867 PI(34:2) 7348096 6540553 7847245 6239910 6043708 8312936 6834442 5270953 7456985 6006350 6744126 7008979 5468496 5493968 6638418 6754318 4907153 5781003 PE(P-38:3) 150103 202456 183186 106651 146796 167822 156727 115013 148003 98836 139264 139395 104747 160341 125781 134087 117810 166645 PI(34:1) 23899006 20215146 21834608 24617906 20298162 23829136 25566688 23007236 23626028 27372014 24454910 22307782 30494080 28651308 24705472 31146036 23480280 22191652 PS(37:1) 643350 724591 616003 545501 549668 244464 732399 540832 478749 585487 421714 511492 594831 572181 543388 619185 256529 531694 DG(41:7) 294638 186374 156561 94206 298935 183472 285732 245156 141721 71092 123530 145638 78972 323907 115520 171335 156760 275025 PS(38:2) 1109880 1354480 1051245 1930645 2393541 1596730 2700900 2091152 2107466 3142182 2622351 2470575 2689521 2743781 1828941 2799807 1920746 1952538 PS(39:5) 4302153 3755320 5886853 2155503 2625751 3566253 2485962 2516477 3293359 2110676 2593627 3809726 2538576 2650042 2903305 2828859 1930852 3071368 PI(36:4) 7066588 5821349 8305880 4629095 5426554 6522848 5727468 5232949 6158502 4695749 6125570 5855173 5619500 6442662 6668857 6327143 5094543 5838662 PS(39:4) 5135175 4577998 6256387 3694324 4049614 4703614 4342886 4445727 4886958 4196427 4245586 4717744 4364021 4227299 4526379 4615879 3542609 5032184 PI(36:3) 6924617 7123384 7720155 5502054 6453927 6368731 6284832 6300639 6264605 5633383 6306721 5729092 6938000 7208661 7125805 7515304 5704511 6190649 PS(39:3) 1900400 2064788 2132620 1727962 2200516 1898286 2220535 2276335 2090590 2394583 1984824 2182334 2288860 2501336 1745351 2315201 1826261 2099549 PI(36:2) 8335264 8720471 8394547 9246296 9832975 9682725 9813740 8068364 8641010 9931735 8995946 8352906 9758805 9861832 8647566 11089279 7538774 7846213 PS(39:2) 629059 1003335 720045 1046840 877616 880597 1692482 1195849 1518240 1681426 1105380 1420618 1689492 1427738 1156114 1553861 1210019 1527990 PIP(36:2) 2015845 3372116 2549784 1625901 5528889 3638676 3121478 3358981 3034708 1825980 3773883 3168337 2142304 4077149 2593680 2512083 3305510 2652700 PG(40:8) 340218 237252 205027 146377 193096 187847 265820 269436 204391 177907 216382 187289 138833 195373 170199 172262 145929 152405 PS(40:7) 1923351 1283544 1662107 1037447 1361119 1321559 1162528 801504 1053950 856014 1286227 941651 623836 766491 899565 808636 608960 885946 PG(40:7) 4612764 2158124 1278579 1268690 1594711 1366090 1982177 1718764 1213689 1171711 2237231 1162753 1292332 1896082 1196698 1460856 1033687 1204113 PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1273932 847111 1190500 486152 725069 812348 786803 442417 488826 518414 477981 611075 508141 658545 499250 571297 376206 585240 PI(38:6) 1135827 782833 1175601 578396 986851 919007 880764 787134 743320 587954 789805 705080 737411 719269 906495 1052003 589837 777092 PI(38:5) 4262434 3137339 4275826 2165570 2635143 3643445 2894275 2415929 3066319 2133988 2599272 3183889 2644081 2922205 2762316 3279306 2093454 2948120 PS(41:5) 46652380 40502248 45630592 40752312 52876688 51858176 48564380 37624216 49617988 42639584 46797368 46331884 42588760 41400584 46081364 47106204 36064392 50310996 PI(38:4) 8182592 6101307 6147585 5031830 5020516 5773365 5814895 4987156 4940318 4951193 5180732 4968475 5194700 5630705 4512792 5839127 3604597 4213302 PS(41:4) 20494104 22515744 19013542 21869482 28635960 22960742 24842430 21171888 21557712 23980560 23823490 20953504 23499214 24140858 19418998 23012606 19277408 21174838 PI(38:3) 6485790 5472115 4032723 4269583 3945658 3991725 5007409 4007229 3495141 4698881 4303060 3210711 4930331 4878354 3086816 4989356 3283417 3189915 PG(42:9) 406742 275604 180426 167630 213457 158168 241030 254805 177946 171998 284635 138250 128964 233486 164375 162425 149503 148006 PG(42:8) 660682 488600 273327 274047 336505 187141 332942 359780 226932 234769 403734 244243 215258 302068 254077 233507 198663 264316 PS(43:6) 3480467 3514275 4575244 2709486 3728176 3817473 2789731 2349447 2567368 2218919 2439437 2555586 2087049 2628054 2406951 2654596 2148596 2762367 PI(40:5) 888261 744795 766747 515324 547726 585509 647417 520926 605654 630261 594804 754186 579393 554253 459200 651187 556132 483501 PS(43:4) 959935 1057413 751557 1181702 1452983 933185 1414635 1360389 1026999 1221484 1363166 1029541 1430313 1380897 906327 1558289 1275013 1238073 Uracil 2209234 3441254 4688603 2099954 4862376 7556874 3279397 3819658 5073217 2035365 4750827 4731534 1647218 5705209 5074145 3652986 4154455 7078449 2-oxobut-3-enanoate 82493 130851 129216 74971 136437 214366 114362 119495 161507 75052 106852 159044 74438 154695 112962 103022 172369 177478 Fumarate 1540117 2913189 2295284 1908887 3174319 3150573 2962052 2920225 3475687 2022670 2945274 3120410 2481645 3438162 2859979 2534428 2494760 3321475 Iminoaspartate 0 0 9109 0 0 0 0 0 0 0 0 0 0 0 0 9766 0 11151 Acetoacetate 157863 302296 260636 215129 356289 249563 303150 251231 311872 135180 199858 297916 212469 352834 302100 245721 282544 210700 Succinate 4213438 8249797 8799601 3142820 10093259 10360071 6105528 6747480 9699244 3600382 6520189 9649238 4360965 10380307 7648300 6319469 7602835 11559888 (S)-Malate 14982595 29231962 40667060 11064265 33468582 44356380 17405670 21551126 42034308 8637379 19258520 40176048 11938068 33104176 40125456 18134450 33464948 45273008 L-Aspartate 120332464 199701744 150355664 139783136 216651568 211572288 206489792 199397280 217462144 141859360 191141840 222843280 167975248 229398384 196444224 173173024 171294400 219227488 L-Erythrulose 118257 125073 124607 74775 76874 131310 77916 74557 91446 117995 107919 88073 102022 79243 87664 48768 43151 137468 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 4676395 6271766 4527927 4690964 8734512 6054626 5841190 5474423 5423756 3175492 5805466 5557962 3434336 6596386 4375114 5183509 4162210 4710899 D-Erythrose 4-phosphate 148493 222873 228393 156726 242345 208872 188967 188556 205472 120522 209162 184948 124071 241507 181146 223746 191386 224377 Trihexosylceramide (d18:1/16:0) 135384 120125 171030 94375 53249 95404 105899 94061 82290 96907 76393 77404 105185 91577 73113 133287 106230 86698 Trihexosylceramide (d18:1/22:0) 315175 313051 362526 153190 219386 261998 310615 268991 202055 114643 166148 249430 95206 442845 198411 273005 180603 248812 (R)-piperazine-2-carboxylate 111079 168711 112196 159514 176363 177028 153642 119350 103132 109512 209272 123931 125607 154928 75813 148388 100042 160212 Gly-Ser 100668 103873 120900 99859 74266 163495 91391 81045 80599 67545 137824 64235 75580 101914 57540 107379 63010 157092 Pentanoate 2057936 5130252 2135274 2069271 5674047 2501577 2337637 5321999 1918894 2566489 5243536 2099625 2428607 4357263 1856660 2765134 5514261 2173371 D-Ribose 60322 50245 40137 35893 53402 38177 37824 19994 38596 19880 36158 29923 25541 35732 29445 33823 31968 33608 Tauropine 0 67808 60270 75428 92712 83440 107519 67296 89081 76913 48281 81559 75638 100804 68764 109945 61015 102325 D-Ribose 5-phosphate 723774 1288410 1008676 751823 1175628 863597 1048685 1235700 1104069 824181 1259790 1058637 845619 1659664 1048320 1301901 1160146 1117717 D-Ribose 1,5-bisphosphate 38556 64785 55082 68251 111757 136652 272276 316282 417394 323769 369980 425749 328594 344949 428498 435109 664854 447596 Ethyl isopropyl disulfide 407138 828251 1092312 169575 665662 922057 150361 401033 364371 102950 330506 357780 127562 427739 419280 180723 287474 548774 Orotate 83979 154778 164145 42832 74215 54011 80653 66787 61230 0 32829 60096 20532 63356 51346 0 31196 64054 Xanthine 62267 92563 63586 31550 37300 56648 36229 38874 42796 14495 51600 44743 16038 52234 26765 12897 30678 45288 Thymine 454398 894751 1049240 438976 795791 756164 720008 674511 703870 425326 793730 728852 493634 822563 744267 724944 644914 703750 2-Hydroxy-2,4-pentadienoate 223728 322766 304880 124999 81041 238533 136022 123152 135007 184933 194988 161682 195847 163544 99043 109098 85515 284430 Mesaconate 226505 244564 165408 175798 274846 194856 199654 185639 138328 156721 203280 161271 134582 221875 162530 182740 146545 152031 2-Oxoglutarate 10992488 10341595 10269801 7276882 12891773 9982589 7081782 7256548 8695389 6070603 8346789 9181506 6929334 9081210 7547301 10207140 9743171 9247856 N-Nitrosoproline 27788 110345 88551 74533 155119 153833 82036 167018 122420 111175 130807 112423 79473 153537 130087 179044 198376 189434 5-Valerolactone 136662 504567 133679 182139 482817 131826 156344 574178 134208 137816 538898 103897 140307 467559 139444 111824 481298 117483 ethylpyruvate 408988 550688 325059 330153 478668 406425 360214 509300 301840 347421 512196 286304 356323 596619 360642 338182 520548 315732 (S)-2-Acetolactate 101380 79512 66429 70911 156181 136143 86461 93625 100824 100493 108574 76427 133669 84371 51470 81583 71645 140284 (R)-2-Hydroxyglutarate 10753198 13243893 9027338 10276100 18110750 14613246 14752970 10421283 11179046 9125989 14401599 10743037 10094327 13602582 8320275 11554751 10483909 10941612 Carmustine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 phosphinomethylmalate 18732 16954 19932 13851 37473 37157 105880 75325 57691 59985 83219 65762 59280 96882 54352 85033 47093 86581 Trihexosylceramide (d18:1/24:1(15Z)) 1247621 1198200 1089882 641548 934546 1039691 1178774 908180 878108 526672 869723 969198 890760 1048494 934227 861231 744912 879993 (S)-3-Methyl-2-oxopentanoic acid 651635 1508294 1054982 867458 1141687 1357012 1344839 1268320 1316360 973999 1377893 1307059 1170902 1509666 1167415 1276649 821214 1823471 (S)-2-Aceto-2-hydroxybutanoate 137990 273698 240986 204585 351184 399671 290291 305880 321438 216019 283279 312807 235582 366297 290644 293107 261133 457736 (R)-2-Ethylmalate 148988 282611 216222 174943 194874 267449 267658 408914 387703 269298 182876 425337 316039 541577 468951 435018 414834 462806 2-Dehydro-3-deoxy-D-galactonate 124600 100845 39169 95913 140791 111865 102891 90809 36743 91400 131768 69453 75523 95350 57822 77677 45909 108776 D-isoglutamine 16587 25678 21194 27946 29091 15218 31350 22010 14465 31239 26780 29649 27518 27788 27206 28294 28971 26014 Ala-Ser 90297 141031 91684 59693 103687 124979 75920 77535 91809 70532 85611 82976 48627 87632 68633 72502 64892 89812 Serinyl-Serine 101498 136642 173814 92537 100641 195018 102715 85722 86839 125560 175882 71046 79751 119296 67394 117957 64488 184818 [FA (6:0)] hexanal 259365 224754 433596 181092 368480 271875 261622 258176 234564 145302 235365 233358 193625 374378 204616 305959 439144 345236 Hexanoic acid 2255853 8449779 2359726 2568622 7989890 2080841 2498180 8267329 2232083 2111755 7573517 2228523 2547904 8252972 2547983 2129141 8152287 1998386 Ethyl (R)-3-hydroxybutanoate 210407 219948 240896 185178 329687 327833 268319 244192 293816 208014 252510 351126 164241 302265 316703 346606 250231 313532 D-Fructose 457226 4234693 3594686 2039909 2959218 4535784 3221907 6927873 8171386 3741286 1922484 8458870 4532611 10026034 9955384 7501750 7654984 8670124 D-Gluconic acid 60035124 67555344 51080784 40844848 74987584 60929712 49565372 43085476 41766472 29285954 59732768 42947576 31968662 52731492 36549052 41056628 35478592 42652456 6-Phospho-D-gluconate 639745 1290640 906837 708923 1389729 1240718 944148 1015725 879972 650611 1134033 973448 669593 1372756 852354 973522 1024871 1066912 D-Glucose 6-phosphate 9576131 13840456 10286972 8556182 11336523 12547104 12528626 9992609 9274877 7793971 11179536 9584189 8133347 11600027 7658199 9919726 7263107 10164841 alpha-D-Glucosamine 1-phosphate 2425238 4287558 2983912 1899951 4541424 4096389 2667013 2749097 3046033 1433447 3017547 3087342 1750147 3647259 2495785 2319148 2118961 2781521 D-Fructose 1,6-bisphosphate 77801 131352 95974 84212 185164 183758 365494 316320 291943 233353 350815 341667 219804 357192 327990 319770 336808 351742 Phenol sulfate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Dehydroascorbate 415637 874166 443825 570132 982840 776144 921556 839367 694670 478693 949366 631696 551165 1330664 682655 705535 781146 745937 Methylimidazole acetaldehyde 65131 44819 73145 63996 88654 61115 82409 57196 58674 62031 134641 48949 63260 47276 220325 89603 47952 83192 Hydantoin-5-propionate 40879 18128 37849 11057 0 0 14644 0 0 19689 13606 11085 19445 0 12646 19769 0 15670 Ascorbate 206817 309709 98016 214658 402578 276198 286216 341309 231560 155340 480841 156834 144817 306216 123119 177961 160808 215184 Citrate 24087968 44275328 26855520 33577628 51997928 48119916 44715112 48983776 39225364 28829418 47643076 39859304 38674996 58726584 38760040 45724724 39645428 47352744 N-Acetyl-L-aspartate 682805 1219985 1125943 827637 1813842 1805334 2581541 1697590 2286458 1246798 2139250 2062140 1603301 2554473 1678546 2091612 1600696 2852872 3-Dehydroquinate 199465 302686 193373 139492 459819 329624 243867 218958 222303 121911 322002 230567 144280 308593 173309 187804 219528 232604 4-nitro-5-aminoimidazole ribonucleotide 203558 224320 206112 233933 304026 229805 301554 233616 289121 51493 144616 233367 177238 216450 222402 207288 210145 146294 N-Acetylglutamine 542759 673596 493706 540262 967213 798487 882244 637610 702889 467380 852684 727016 540664 854843 666174 730076 565366 800361 3,6,8-Trimethylallantoin 596936 274883 421314 243904 106764 0 285114 65350 105549 411977 310341 121144 341840 171703 147619 371049 0 276708 Ethyl 2-methylbut-2-enoate 166836 398024 123896 146743 500648 167755 157408 376258 131494 104075 480256 110024 141057 384271 108886 129666 414468 114465 FA oxo(7:0) 517478 733895 362384 403994 788896 292249 368102 617618 300988 461055 707606 442912 553108 840211 374848 425598 707474 313356 Potassium 2-(1'-ethoxy) ethoxypropanoate 220098 258463 215645 600489 1316080 839155 250279 242881 308488 512465 1142678 277073 169864 249539 207638 689647 649161 703318 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 108368 90481 80790 59850 85347 85494 58544 35286 45127 35481 41271 46350 34266 55210 30453 49239 28508 41592 5-L-Glutamyl-taurine 248210 1806486 1584904 1119334 2087361 1904645 2205424 1368006 2145385 1037843 812894 2117535 1643608 2395702 1891906 2270241 1542550 2301999 FA methyl(6:0) 1426946 5596998 1256294 1493841 6027014 1250752 1303574 5494913 1310458 1408407 5525554 1281341 1619810 5419945 1318549 1407581 5426375 1283111 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 73581 141335 86252 117528 161168 119344 94964 142967 118473 104197 115990 107583 93666 145429 138681 139519 154655 109725 D-Sedoheptulose 7-phosphate 9294357 13979855 11726502 8405893 14751523 12967678 10827788 11825588 12901389 7578275 10523145 12297410 7793025 15270933 12269833 11619881 12075333 14010696 1-Deoxy-D-altro-heptulose 7-phosphate 89705 108717 182353 49112 76087 112680 72914 77752 108989 18681 60647 115354 42760 84651 111374 60806 54291 100336 6-formyl-H2-pterin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gentisate aldehyde 34934 43840 83742 30023 44049 101344 38776 77856 35294 41679 45485 41560 42158 53795 45318 83523 44554 47181 CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) 470830 832058 615319 252232 801579 723773 749757 745165 701840 390910 684160 843912 452087 909188 873023 503554 640948 595713 CL(18:1(11Z)/18:1(11Z)/18:1(11Z)/18:2(9Z,12Z)) 486401 767160 688909 324606 883615 619245 860828 753659 545176 400630 732240 778203 468739 982052 680109 592061 699218 684820 CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 660693 1381416 958359 321637 1501987 1080976 822166 1164239 1017836 634434 1021207 1077678 586762 1352320 1027374 746446 1016396 983983 Pyridoxine phosphate 174111 232349 178390 142861 231322 214742 196212 145963 241274 206803 280644 250775 160516 209776 226317 130149 112473 190903 [FA oxo(8:1)] 5-oxo-7-octenoic acid 216123 1101382 233882 215802 943575 221928 246795 1040262 196368 221891 1045758 212216 220342 922989 238849 245849 925340 215943 FA (8:1) octenal 2377382 1984375 4207318 1958457 2377042 4747481 2315779 4630482 3024592 1602242 3488150 2730041 2918288 4301027 2976894 4844947 6001463 1600846 FA (8:1) 135249 249096 102198 123919 215919 99700 149087 235922 142009 119310 245109 146535 186412 220327 131772 109970 221686 119474 FA oxo(8:0) oxo-octanoic acid 689827 758664 963260 841470 701246 1033326 890846 759596 822964 614487 762530 1136539 755879 982741 983647 853212 629241 921636 5'-Phosphoribosyl-N-formylglycinamide 132803 202015 155379 153289 327887 240136 278517 175928 219285 135489 213921 254863 164476 230946 152095 184057 164587 192043 N-Acetyl-D-glucosamine 6-phosphate 2997579 4589868 3571775 2432689 4902316 4212199 3629168 3516679 4231122 2173589 3729019 4221797 3152353 4390383 3805695 2929260 3429870 3970234 FA (8:0) octanoic acid 1904053 3730003 1907782 2133370 3411640 1987788 2090945 3250203 2032885 1944055 3820907 2024543 2262586 3368522 2219508 1819629 3818750 2043468 2-Methyl-4-propyl-1,3-oxathiane 79323 445107 98359 91692 447199 103290 94609 430995 101368 83871 447080 133741 86702 397985 78555 66661 408526 108539 N-Acetyl-D-glucosamine 1,6-bisphosphate 121379 307950 173447 180102 390023 450850 600003 620735 743565 311740 581697 792610 540479 832996 666236 494886 676637 792271 N-acetyl -D- glucosaminitol 112978 332884 267061 187486 379561 209381 250112 268190 269921 69811 169415 299650 173205 331326 320966 229435 279799 174070 octulose 8-phosphate 538101 648420 439256 458890 726230 526234 524994 523013 470312 363955 640760 515381 365908 641474 489420 520114 427434 472817 Perfluorooctanoic acid 1356963 1490508 1312106 1680353 1250328 1448730 1382279 1244905 1377746 1163834 1344809 1591236 1371884 1301266 1196900 1434977 2081178 1375133 Phenylpropanoate 5312803 31131428 6057330 5267190 31292890 5367732 5644691 30929906 6111160 5106032 30772314 5973382 5366086 28733578 6770220 5166385 28672652 5577258 3-Methoxy-4-hydroxyphenylacetaldehyde 39473 75576 39333 40245 65079 47066 39278 60503 40440 32623 78201 0 38288 67103 38065 60640 42291 77359 3-(4-Hydroxyphenyl)lactate 155067 207775 152803 274457 433411 338786 240328 169678 202505 178427 295635 195773 157711 252826 169354 279135 220426 276206 UMP 5834511 6976747 5114462 5711906 12823893 14566569 9109790 9646003 10293874 6644587 11205320 10205402 6837838 11972829 8555361 9292408 12477476 12392170 UDP 6265513 6384026 3864224 4187437 8304751 6859257 11047331 6915745 5855190 4745463 8765810 5983272 5844257 8653774 4775794 8197672 4462219 5866296 5-6-Dihydrouridine 38545344 47937076 30363540 37984444 57460160 57498496 48071432 33402886 35559552 30102470 56980708 33123824 35107676 47750788 22644706 46161684 26129966 49318104 dCMP 93316 157943 164026 63218 168985 303414 135756 165771 209588 103069 175956 220410 119977 217847 180288 153318 267980 247500 7,8-diketopelargonate 236056 1107203 306367 242964 1063911 313433 355319 1176908 352461 153690 458149 163746 252014 1002647 376117 263509 1189106 328937 Diethyl 2-methyl-3-oxosuccinate 122374 217030 138136 97523 219564 69811 134273 299373 148933 126005 296964 63827 83049 216631 95939 152948 249695 66972 UTP 1758952 1502519 1007782 1103030 1618091 524806 2868862 1358392 1406708 1424935 2035014 1516646 1748146 1708807 1301125 2188648 900089 1105771 dCDP 65505 115141 90685 60966 89916 76693 104208 122992 107940 74871 112813 104197 104712 174132 125385 112563 89460 103414 CDP 2300640 3078440 1514651 2147804 3783885 3362783 3826512 2739185 2247749 1898892 3550732 2292342 2248895 3194895 1765341 3056087 1694175 2528684 Glu-Thr 955850 1068137 895070 828304 1638167 1199782 1081718 984732 836352 792658 1217586 951312 1135300 1901009 937306 1442019 987421 1410454 FA methyl (8:1) 306546 765072 343300 264934 841287 307248 323354 647308 333263 268014 699479 253725 254004 715672 266417 370607 755432 293390 9-Oxononanoic acid 675026 2024621 470366 581645 1983678 482051 613158 1821507 534520 517509 1774485 557169 660436 1733068 574558 565151 1872252 600246 (+/-)-Methyl 5-acetoxyhexanoate 122363 331423 81969 94415 444379 78625 115395 410975 101897 113785 383145 134103 132803 370176 143355 148135 405019 93667 FA methyl(8:0) 3673742 7958491 4045552 3354615 7600581 4254953 3894446 6469109 4116388 3621719 6443266 4151836 3896335 6432470 4393920 3636679 6289997 4409723 FA hydroxy(9:0) hydroxy-nonanoic acid 127181 378762 75111 115190 348752 135721 90437 351699 124828 119242 255377 188005 115161 318168 163805 120487 308361 85298 D-erythro-L-galacto-Nonulose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 sn-glycero-3-Phospho-1-inositol 7335349 10644067 8881793 6733429 12351765 10679008 10081986 8892916 10364305 5376178 8821967 9925706 7453456 10373211 8969746 8183904 7369540 9598219 nonulose 9-phosphate 234602 298884 262733 207793 343191 299287 271992 215773 257046 152642 224166 258161 191837 313438 215857 246440 184061 256924 Phenylpyruvate 105807 666402 97592 147745 501725 93953 88187 520948 95910 77985 445712 133577 78144 426133 118779 93299 486510 106877 Adrenochrome 23798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 H2S2O3 40427 181128 176544 29903 234606 478174 99907 291382 426112 63625 188294 385915 68377 457599 345993 129941 278518 479419 Orthophosphate 906058 1046522 979677 1223055 1086654 1208164 1037011 1129004 916046 1173269 1149272 967588 1199195 1086625 998463 1138769 1027919 1235783 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGG id HMDB ID Lmid InchiKEY Dihydrogenphosphate 15.12367069 96.96892716 HMDB02105 NBIIXXVUZAFLBC-UHFFFAOYSA-M Coniferyl aldehyde 5.095438512 178.0629954 C02666 DKZBBWMURDFHNE-NSCUHMNNSA-N Trifluridine 10.49518021 296.0615628 HMDB14576 VSQQQLOSPVPRAZ-RRKCRQDMSA-N L-Kynurenine 10.4743129 208.0847891 C00328 HMDB00684 YGPSJZOEDVAXAB-QMMMGPOBSA-N Orotidine 12.36252146 288.0595989 HMDB00788 FKCRAVPPBFWEJD-XVFCMESISA-N IMP 15.5480865 348.0472323 C00130 HMDB00175 GRSZFWQUAKGDAV-KQYNXXCUSA-N 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 17.35919819 275.0642458 C11107 VYCMOHPABBFZCR-CRKKBNSPSA-N hexane-6-ol-1,3,4,6-tetracarboxylate 22.4479875 278.0641034 DFXLVZGBDKPTEZ-UHFFFAOYSA-J dTDP 14.73810081 402.0229498 C00363 HMDB01274 UJLXYODCHAELLY-XLPZGREQSA-N ATP 16.61243434 506.9956191 C00002 HMDB00538 ZKHQWZAMYRWXGA-KQYNXXCUSA-N FA (12:1) Decenedioic acid 7.780218675 200.1048855 HMDB00603 LMFA01170032 XUNMWLWTZWWEIE-FNORWQNLSA-N dTTP 16.21344268 481.989332 C00459 HMDB01342 NHVNXKFIZYSCEB-XLPZGREQSA-N N2-Succinyl-L-arginine 13.11518521 274.1280204 C03296 UMOXFSXIFQOWTD-LURJTMIESA-N Guanosine 3'-diphosphate 5'-triphosphate 18.01982528 682.922965 C04494 HMDB60480 KCPMACXZAITQAX-UUOKFMHZSA-N 10-hydroxygeraniol 4.346616618 170.1306459 C17621 PREUOUJFXMCMSJ-TXFIJWAUSA-N 10-Oxodecanoate 7.676054552 186.1258488 C02217 LMFA01060078 FYURGFQVSMALOD-UHFFFAOYSA-N Diethyl adipate 4.954208621 202.1204878 C14566 VIZORQUEIQEFRT-UHFFFAOYSA-N D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 15.61764686 265.1162202 HMDB38663 HUEOABWGBTXQNF-LGFOQWRMNA-N Decanoic acid 4.350583348 172.146344 C01571 HMDB00511 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N Elenaic acid 14.55347651 242.0791689 HMDB39136 MQFAJBBHEYTHKF-UHFFFAOYNA-N 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 4.326817676 214.1207306 HMDB30984 ZHNHBUOFMLNZNN-UHFFFAOYNA-N Glu-Ser-Ser 15.46966906 321.1172836 CDP-ethanolamine 16.43849376 446.0606837 C00570 HMDB01564 WVIMUEUQJFPNDK-PEBGCTIMSA-N [FA hydroxy(11:1)] undecenoic acid 4.606683858 200.1413132 LMFA01050164 NOAFRVYUFCNMLG-UHFFFAOYSA-N [FA (11:0)] undecanoic acid 4.264748991 186.161951 HMDB00947 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N Bergaptol 15.3005348 202.0267267 C00758 HMDB13679 GIJHDGJRTUSBJR-UHFFFAOYSA-N Furosemide 12.76113097 330.0073645 HMDB01933 ZZUFCTLCJUWOSV-UHFFFAOYSA-N p-aminobenzoyl glutamate 14.38579597 266.0901537 GADGMZDHLQLZRI-UHFFFAOYSA-L 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 4.590506754 226.120597 LMFA01170130 DCSNNHVJJADJBX-JKHSSWLHSA-N FA oxo(12:1) 4.349366729 212.1412808 C16309 HMDB37326 LMFA01060093 INMKWUNQKOWGEZ-VQHVLOKHSA-N Polyethylene, oxidized 4.86137626 244.1309834 HMDB32472 AZUZXOSWBOBCJY-UHFFFAOYNA-N N4-(Acetyl-beta-D-glucosaminyl)asparagine 14.77768063 335.1329719 C04540 HMDB00489 YTTRPBWEMMPYSW-HRRFRDKFSA-N N6-Galacturonyl-L-lysine 15.66461831 322.1376962 HMDB33106 CFQJLIHMLCPJQF-UHFFFAOYNA-N FA (12:1) dodecenoic acid 4.172755055 198.162017 HMDB10729 LMFA01030037 PAWGRNGPMLVJQH-ZHACJKMWSA-N Ile-Ala-Ser 9.948872792 289.1637119 Dodecanoic acid 4.170953045 200.1776366 C02679 HMDB00638 LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N FA hydroxy(12:0) dodecanoic acid 4.778674375 216.1725534 LMFA01050036 YDZIJQXINJLRLL-UHFFFAOYSA-N Galactinoldihydrate 14.06385241 378.1370848 HMDB11739 HGCURVXTXVAIIR-XIENVMDPSA-N sodium dodecyl sulfate 3.837962626 266.1552008 MOTZDAYCYVMXPC-UHFFFAOYSA-M Precocene 2 4.300317394 220.1099445 C09018 PTIDGSWTMLSGAH-UHFFFAOYSA-N 4-Heptyloxyphenol 4.207877774 208.1464778 C14236 HZBABTUFXQLADL-UHFFFAOYSA-N [FA] Methyl jasmonate 4.105502535 224.1412603 C11512 HMDB36583 LMFA02020010 GEWDNTWNSAZUDX-WQMVXFAESA-N (R)-S-Lactoylglutathione 12.35532304 379.1051388 C03451 HMDB01066 VDYDCVUWILIYQF-CSMHCCOUSA-N 2-isocapryloyl-3R-hydroxymethyl-γ-butyrolactone 4.906104101 242.1518381 FA methyl(12:0) dodecanoic acid 4.140810625 214.1932175 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N Thienodihydropyridinium 16.10756894 262.0455459 HMDB13924 RLTCLQFOWWSHJX-UHFFFAOYSA-N Indicaxanthin 21.28749186 308.1003255 C08549 HMDB29386 RJIIQBYZGJSODH-QWRGUYRKSA-N Sinalbin 14.91381758 424.0373208 C08426 WWBNBPSEKLOHJU-LPUQOGTASA-N 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 15.16376665 330.0949477 HMDB40621 IWMUXTZLTOTAQO-UHFFFAOYNA-N 2-(alpha-Hydroxyethyl)thiamine diphosphate 14.22709036 468.0636302 C05125 HMDB03904 RRUVJGASJONMDY-UHFFFAOYSA-O alpha-Irone 4.30118486 206.1670128 C09690 HMDB35631 JZQOJFLIJNRDHK-UZPJXDOOSA-N 7E,9E,11-Dodecatrienyl acetate 4.301990409 222.1618036 LMFA07010233 MJZHEIHTZZJYOP-YTXTXJHMSA-N [FA oxo(14:0)] 3-oxo-tetradecanoic acid 4.22328586 242.1883778 HMDB10730 LMFA01060099 XLKOZYOVXNPWGT-UHFFFAOYSA-N Tetradecanoic acid 4.076202007 228.2089447 C06424 HMDB00806 LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N Sodium Tetradecyl Sulfate 3.807051017 294.1858944 HMDB14607 URLJMZWTXZTZRR-UHFFFAOYSA-N 2'-Hydroxydihydrodaidzein 14.90106745 272.0679708 C03567 HMDB33928 LMPK12050463 WBOWBLGZAXVREM-UHFFFAOYSA-N Cyclic ADP-ribose 14.29187622 541.060123 C13050 BQOHYSXSASDCEA-KEOHHSTQSA-N UDP-glucuronate 18.98762701 580.0342408 C00167 HMDB00935 HDYANYHVCAPMJV-LXQIFKJMSA-N Bakkenolide A 4.235938402 234.1618888 C09350 OVXAYHNZXBOVPV-QMGNLALYSA-N ADP-ribose 13.50991582 559.071791 C00301 HMDB01178 SRNWOUGRCWSEMX-KEOHHSTQSA-N UDP-glucose 16.37482784 566.0550909 C00029 HMDB00286 HSCJRCZFDFQWRP-JZMIEXBBSA-N Tributyrin 4.338450492 302.1732674 C13870 HMDB31094 UYXTWWCETRIEDR-UHFFFAOYSA-N [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 4.065008067 240.2090277 LMFA01020109 GEHLKZFXBXCLPH-WYMLVPIESA-N Cys-Lys-Cys-Cys 14.92208338 455.1338716 7-methylsulfinylheptyl glucosinolate 10.27620075 479.0952956 7-methylthioheptyl glucosinolate 15.00329919 463.1008333 Pentadecanal 4.255619836 226.2296787 C01948 HMDB31078 LMFA06000083 XGQJZNCFDLXSIJ-UHFFFAOYSA-N FA methyl(14:0) 4.051873725 242.2246938 C16665 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N [FA (16:4)] hexadecatetraenoic acid 4.294593629 248.1774015 LMFA01030163 IVTCJQZAGWTMBZ-GFRMADBLSA-N Ala-Asp-Asp-Gln 15.83975033 447.1593926 GDP-L-fucose 17.58129369 589.0825379 C00325 HMDB01095 LQEBEXMHBLQMDB-JGQUBWHWSA-N Ala-Glu-Glu-Ser 13.28694041 434.1652876 Ala-Val-Asp-Asp 15.39531909 418.1703962 Asn-Asp-Gln-Ser 13.11604445 462.1714229 Cys-Cys-Gln-Pro 15.10224609 449.1410968 Ala-Leu-Thr-Ala 18.90871437 374.2163892 Ala-Met-Met-Ser 10.94353241 438.1602347 FA(16:1) 4.026447466 254.2247647 C08362 HMDB03229 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N FA oxo(16:0) 4.079451998 270.2194283 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N 8-methylsulfinyloctyl glucosinolate 10.17811517 493.11081 C17271 GPMDJOOLATZDQL-AOUBEFMNSA-N 8-methylthiooctyl glucosinolate 14.91816259 477.1170061 C17254 CWOJBEDMJKZKAB-JZYAIQKZSA-N Hexadecanal 4.220823827 240.2454469 C00517 HMDB01551 LMFA06000088 NIOYUNMRJMEDGI-UHFFFAOYSA-N FA(16:0) 4.012403523 256.2400078 C00249 HMDB00220 LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N FA hydroxy(16:0)] hexadecanoic acid 4.192917178 272.2350987 LMFA01050047 JGHSBPIZNUXPLA-UHFFFAOYSA-N Zopiclone N-oxide 15.7405754 404.0997395 HMDB60913 IPTIKKTXLHVRKN-UHFFFAOYNA-N 4beta-(2-Aminoethylthio)catechin 14.14946585 365.0935537 HMDB37475 RTWGDOBXVVOEQF-UHFFFAOYNA-N Ala-Glu-Asp-Glu 16.40576201 462.1604921 [6]-Paradol 4.100214338 278.188191 C10482 HMDB30801 CZNLTCTYLMYLHL-UHFFFAOYSA-N Phytuberin 4.147385869 294.1833027 C09709 HMDB35754 YARAJYKHRCCDLG-XLNGHYISSA-N UDP-N-acetyl-D-glucosamine 15.23741818 607.0815673 C00043 HMDB00290 LFTYTUAZOPRMMI-CFRASDGPSA-N Asp-Val-Pro-Ser 10.63805964 416.1903408 N-Undecylbenzenesulfonic acid 3.844468674 312.1761014 HMDB32549 UCDCOJNNUVYFKJ-UHFFFAOYSA-N Asn-Met-Cys-Pro 14.95012871 463.1563107 Asn-Met-Thr-Asp 11.09494808 479.1685008 FA methyl(16:1) 4.009702031 268.2404407 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N FA (17:0) 3.988205049 270.2559236 HMDB02259 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N Quinoline yellow 15.85887059 432.9919761 HMDB37615 OESPFRYVCUTRKF-UHFFFAOYSA-N [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 3.995921711 278.2248637 C06427 HMDB01388 LMFA01030152 DTOSIQBPPRVQHS-PDBXOOCHSA-N 2-Dodecylbenzenesulfonic acid 3.829582322 326.1918164 HMDB31031 WBIQQQGBSDOWNP-UHFFFAOYSA-N Cys-Met-Gln-Pro 14.83387553 477.172385 Maltotriose 17.05868629 504.169502 C01835 HMDB01262 FYGDTMLNYKFZSV-DZOUCCHMSA-N Linoleate 3.983539389 280.2403433 C01595 HMDB00673 LMFA01030120 OYHQOLUKZRVURQ-HZJYTTRNSA-N [FA (18:1)] 9R,10S-epoxy-12Z-octadecenoic acid 4.07563989 296.2350158 C14825 HMDB04701 LMFA01070018 FBUKMFOXMZRGRB-SQGUUQMOSA-N [FA (18:2)] 3Z,13Z-octadecadien-1-ol 4.201934161 266.2608647 LMFA05000047 QBNCGBJHGBGHLS-NCCHCWSYSA-N [FA (18:1)] 9Z-octadecenoic acid 3.977649488 282.255944 C00712 HMDB00207 LMFA01030002 ZQPPMHVWECSIRJ-KTKRTIGZSA-N FA oxo(18:0) 4.020788882 298.2511701 HMDB10736 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N Octadecanoic acid 3.959526756 284.2715 C01530 HMDB00827 LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N FA hydroxy(18:0) 4.076441432 300.2664335 LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N Aurin 5.135739693 290.0947182 C14213 FYEHYMARPSSOBO-UHFFFAOYSA-N Tetrangomycin 13.21610873 322.083568 C12396 UGEKKXLEYACFTD-UHFFFAOYSA-N 7-Hydroxy-R-acenocoumarol 13.06571294 369.0842151 HMDB60883 JTCREUDLEYTCAB-GGYSOQFKNA-N Gibberellin A51-catabolite 14.54667765 330.1464708 C11854 LMPR0104170011 JBJGOHHQQSPYTO-BLMVKCSQSA-N FA (19:1) 3.947121528 296.2711738 LMFA01030083 INKQLYSQWHBEGS-ISLYRVAYSA-N FA methyl(18:0) 3.952423735 298.2872321 HMDB04085 LMFA01020015 BEOUGZFCUMNGOU-UHFFFAOYSA-N FA hydroxy(19:0)] nonadecanoic acid 4.210238878 314.2823467 LMFA01050071 PYNCEZHRMYECCB-UHFFFAOYSA-N Psoralidin 5.409447801 336.099424 C10523 HMDB34050 LMPK12090007 YABIJLLNNFURIJ-UHFFFAOYSA-N (Acetyloxy)triphenylstannane 4.985769871 322.1021895 C18728 HMDB31789 WDQNIWFZKXZFAY-UHFFFAOYSA-M Glepidotin B 10.4087891 340.1304964 C09753 ATJOIGKHVRPLSM-RBUKOAKNSA-N [PR] Abietic acid 4.076979296 302.2245976 C06087 LMPR0104050000 RSWGJHLUYNHPMX-ONCXSQPRSA-N FA (20:4) 3.962778407 304.2404139 C00219 HMDB01043 LMFA01030001 YZXBAPSDXZZRGB-DOFZRALJSA-N Icosadienoic acid 3.941939678 308.271749 C16525 HMDB05060 XSXIVVZCUAHUJO-HZJYTTRNSA-N [FA (20:1)] 11Z-eicosenoic acid 3.925973711 310.2872399 C16526 HMDB02231 LMFA01030085 BITHHVVYSMSWAG-KTKRTIGZSA-N FA (22:0) 4.242462613 314.3186133 LMFA05000076 KUWCMTFKTVOJID-UHFFFAOYSA-N Chelirubine 12.72222254 361.0943891 C06327 RNSBFHHWMMKJAM-UHFFFAOYSA-N Acotiamide 5.05253245 450.1940046 C14127 TWHZNAUBXFZMCA-UHFFFAOYSA-N CoA 7.797523014 255.7052226 C00010 HMDB01423 RGJOEKWQDUBAIZ-DRCCLKDXSA-N Ile-Met-Met-Pro 10.78615 490.228219 Homophytanicacid 3.917641975 326.3181858 HMDB02337 LMPR02020064 ORMFWDWAJNERRN-UHFFFAOYSA-N 1-O-Octadec-9-enyl glycerol 4.204842849 342.3133004 C13860 NRWMBHYHFFGEEC-KTKRTIGZSA-N MG(18:0/0:0/0:0) 4.292277696 358.3083346 HMDB11131 VBICKXHEKHSIBG-FQEVSTJZSA-N Tipredane 3.820906978 410.1742252 HMDB42040 DXEXNWDGDYUITL-XDPGLMMESA-N Docosahexaenoicacid 3.919932532 328.2403046 C06429 HMDB02183 LMFA01030185 MBMBGCFOFBJSGT-KUBAVDMBSA-N [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 3.924096825 330.2563893 C16513 HMDB06528 LMFA04000044 YUFFSWGQGVEMMI-JLNKQSITSA-N [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 3.915227787 332.2721574 C16527 HMDB02226 LMFA01030178 TWSWSIQAPQLDBP-DOFZRALJSA-N α-D-xylosyl-(1->6)-β-D-glucosyl- (1->4)-β-D-glucosyl-(6->1)-α-D-xylose 14.54911666 606.2012265 FA dimethyl(20:3) 3.895626201 334.2871514 LMFA01020254 RGQNMNYABSHTAV-WLNGKNCPSA-N [FA (22:2)] 13Z,16Z-docosadienoic acid 3.904698423 336.3029821 C16533 LMFA01030132 HVGRZDASOHMCSK-HZJYTTRNSA-N Pipericine 4.207936096 335.3187772 HMDB31678 QQCGKIZHTJLRNN-JUJVUSMPSA-N [FA (22:1)] 13Z-docosenoic acid 3.90283385 338.3183751 C08316 HMDB02068 DPUOLQHDNGRHBS-KTKRTIGZSA-N Docosanoic acid 3.88092273 340.3341016 C08281 HMDB00944 LMFA01010022 UKMSUNONTOPOIO-UHFFFAOYSA-N Narceine 11.33770476 445.1731342 C09591 HMDB30246 DEXMFYZAHXMZNM-UHFFFAOYSA-N Musabalbisiane B 3.998027484 249.0872461 HMDB38681 DGMXGJQMPUKDQN-IDPRXTHJNA-N Asp-Leu-Phe-Asp 11.72550872 508.2168083 Acetyl-CoA 12.46255634 809.1266425 C00024 HMDB01206 LMFA07050029 ZSLZBFCDCINBPY-KMYLAXNMSA-N Arg-Lys-Pro-His 28.76189396 536.3191903 [FA (23:0)] tricosanoic acid 3.874219713 354.3500815 HMDB01160 LMFA01010023 XEZVDURJDFGERA-UHFFFAOYSA-N Inumakilactone A glycoside 5.177379444 526.1683588 C09114 QGWDZDZECYBAPW-KPCMHIKZSA-N Magnoshinin 4.278165659 414.2044418 C10658 MWJAXRZVJODRGN-FPTDNZKUSA-N Stachyose 17.75526191 666.2223264 C01613 HMDB03553 UQZIYBXSHAGNOE-XNSRJBNMSA-N [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 7.779215858 523.2915647 LMGP03050001 JZWNYZVVZXZRRH-YFKVPUFHSA-N [FA (24:0)] 15Z-tetracosenoic acid 3.841458026 366.349647 C08323 HMDB02368 LMFA01030092 GWHCXVQVJPWHRF-KTKRTIGZSA-N FA(24:0) 3.843415162 368.3655755 C08320 HMDB02003 LMFA01010024 QZZGJDVWLFXDLK-UHFFFAOYSA-N Ile-Phe-Pro-Pro 7.806156783 472.2683685 [FA (25:0)] pentacosanoic acid 3.839365125 382.3810748 HMDB02361 LMFA01010025 MWMPEAHGUXCSMY-UHFFFAOYSA-N Gln-Leu-Lys-Tyr 16.12172278 550.3113577 FA (26:1) 3.81266833 394.3813132 LMFA01030094 WCVLVNLRVRJFLN-ISLYRVAYSA-N Sucrose monopalmitate 15.64340791 598.3569305 HMDB39579 XZAGBDSOKNXTDT-UHFFFAOYSA-N FA (28:1) 3.785296037 422.4124827 LMFA01030096 LRIRPGLVJGPHCK-KTKRTIGZSA-N Dichloroacetate 7.788469442 127.9432339 C11149 LMFA01090070 JXTHNDFMNIQAHM-UHFFFAOYSA-N Oxalate 17.82709098 89.99516105 C00209 HMDB02329 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N ETF 14.63532783 100.0134841 HMDB59596 RHQDFWAXVIIEBN-UHFFFAOYSA-N Sulfoacetate 17.90396482 139.9779787 C14179 AGGIJOLULBJGTQ-UHFFFAOYSA-N Taurine 14.96676453 125.0146758 C00245 HMDB00251 XOAAWQZATWQOTB-UHFFFAOYSA-N N-(Tetradecanoyl)-sphing-4-enine 4.093977005 509.4809272 C13916 HMDB11773 LMSP02010001 ZKRPGPZHULJLKJ-JHRQRACZSA-N PA(30:0) 3.863719819 620.4414342 LMGP10010011 N-Palmitoylsphingosine 4.541386944 537.5122453 HMDB00790 YDNKGFDKKRUKPY-ORIPQNMZSA-N [PG (28:0)] 3.734573001 666.4476339 LMGP04010005 XDGIUHZTOUFLGK-XJEPUKKESA-N EPC(d32:1) 4.651393636 632.4893859 LMSP03020019 PA(32:1) 3.830061897 646.4574373 LMGP10010019 PE(30:0) 4.447380163 663.4833724 Digitalin 16.92799198 712.3665977 C08862 LMST01120015 CKNOLMVLQUPVMU-YMMLYESFSA-N Cer(d36:2) 4.101291317 563.5276968 HMDB11774 TZXPILCYVLWMNW-MZPNUNNSSA-N Cer(d36:1) 4.130698499 565.5436244 HMDB11762 URHLXWKKSRFRJJ-RLMMGFKESA-N PG(30:0) 3.71303889 694.478602 PA(34:2) 3.816962711 672.4733213 LMGP10010023 PI(28:0) 3.919149223 754.463087 PA(34:1) 3.838241287 674.4882363 LMGP10010007 PS(32:1) 3.846389686 733.4893657 EPC(d36:1) 4.92840433 688.5516913 LMSP03020008 PI(30:1) 3.911032553 780.4780311 HTTXYWVNVDJWAM-KXURGBPWSA-N PA(36:2) 3.81022064 700.5040217 C00416 HMDB07865 LMGP10010962 MHUWZNTUIIFHAS-DSSVUWSHSA-N PC(31:2) 5.323925018 715.5143214 LMGP01011478 UXYVGRDJOPDSIB-VFCAVACVSA-N PI(30:0) 3.89784288 782.4945087 SPHVCISVWMZIFT-FVAANCMESA-N 3-Oxopropanoate 14.82934691 88.01590471 C00222 HMDB11111 OAKURXIZZOAYBC-UHFFFAOYSA-N Hydroxypyruvate 15.78848584 104.0109706 C00168 HMDB01352 HHDDCCUIIUWNGJ-UHFFFAOYSA-N (R)-Lactate 9.741433839 90.03155513 C00256 HMDB01311 LMFA01050002 JVTAAEKCZFNVCJ-UWTATZPHSA-N Glycerone sulfate 17.46873724 169.9886326 C02543 ZHFQGMZFDJMJMH-UHFFFAOYSA-N L-Cysteine 16.34956167 121.0197378 C00097 HMDB00574 XUJNEKJLAYXESH-REOHCLBHSA-N L-Cysteate 15.63120426 169.0045214 C00506 HMDB02757 XVOYSCVBGLVSOL-REOHCLBHSA-N S-Sulfo-L-cysteine 16.91467353 200.9766463 C05824 HMDB00731 NOKPBJYHPHHWAN-REOHCLBHSA-N Propanoyl phosphate 11.54533018 154.0031436 C02876 FMNMEQSRDWIBFO-UHFFFAOYSA-N 3-Phospho-D-glycerate 16.99151602 185.9929394 C00197 HMDB00807 OSJPPGNTCRNQQC-UWTATZPHSA-N N,N'-Dimethylurea 13.23690394 88.06355258 C16364 HMDB29198 MGJKQDOBUOMPEZ-UHFFFAOYSA-N sn-Glycerol 3-phosphate 14.61663485 172.0136485 C00093 HMDB00126 AWUCVROLDVIAJX-GSVOUGTGSA-N PG(34:3) 3.676038881 744.4940122 HMDB10660 LMGP04010372 HTKSHFXCKKXOLW-WJAPAJAMSA-N PS(34:2) 3.834719849 759.504992 HMDB12398 DGTSDCHTRVSEKL-AOGDOVIASA-N PG(34:2) 3.671809508 746.5097279 LMGP04010485 OKLFBFZTIAAQCG-OPIKARGUSA-N PS(34:1) 3.835451604 761.5206869 HMDB12367 QRWCPZZFGKGUHF-FQGNUJBYSA-N PI(32:1) 3.860668255 808.5105128 HMDB09797 RNXWIPLNUTUDRT-YHSIYXGOSA-N PS(36:3) 3.82730478 785.519899 MWONMGIZXLAUBR-KSXMTAOISA-M PG(36:3) 3.66325158 772.5254972 HMDB10606 AQIAGGRCCDLKEY-MUJLYBRFSA-N PS(36:2) 3.815643662 787.5363891 HMDB12380 AGTPCXBHIGMTEU-NREGDSCDSA-N PG(36:2) 3.66647776 774.5411546 HMDB10647 CZVJBYZXTBYGJR-XAODMQRJSA-N [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 4.227444446 647.6212773 C00195 HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N PS(37:4) 3.788107142 797.5216076 LMGP03010412 AGUVRSUWLYDPCR-TYRWWVRUSA-N PS(37:3) 3.783076211 799.5372057 LMGP03010297 CKSSHXQACMCVEF-QTDDZJFCSA-N PI(34:2) 3.84588812 834.526115 PE(P-38:3) 5.328826977 753.5672149 LMGP02030076 WMJJOKJAIAOFSG-LASNLDLZSA-N PI(34:1) 3.858364492 836.541768 PS(37:1) 3.713194444 803.5664971 LMGP03010239 GYLWWNFYPXOOMA-BFCPHGQOSA-N DG(41:7) 7.693430812 680.5374087 LMGL02010545 GVDWHUXJHYSGAZ-GDEIQWSKSA-N PS(38:2) 3.802423011 815.5676466 YEKGDVVXEDFZAD-MSHCTOOZSA-N PS(39:5) 3.777702404 823.5368489 LMGP03010276 LJTCPYPNIIVXFM-NZWXUDKBSA-N PI(36:4) 3.81271349 858.5266899 HMDB09839 QQQIZZJWFPGZFU-XZJTVJSISA-N PS(39:4) 3.775611115 825.5526837 LMGP03010247 HKVBMGDYFMSDES-JEJCSLMQSA-N PI(36:3) 3.814872233 860.5411991 HMDB09810 WSWLAMCUBAIQKH-XZMLFBLDSA-N PS(39:3) 3.790532539 827.5672353 LMGP03010275 GGMVGUQYULQYCQ-GWJUYMRHSA-N PI(36:2) 3.827476187 862.5569951 HMDB09837 LALGUHSIWLNTNW-SHLWDWSJSA-N PS(39:2) 3.804741293 829.5826828 LMGP03010470 KHKHHMPWGAWJTE-KVIBDXDUSA-N PIP(36:2) 7.778545222 471.2618562 C00626 HMDB09961 FXNPWXLEBSHGMS-OYBHJSNRSA-N PG(40:8) 3.643972984 818.5093825 PS(40:7) 3.799288904 833.5190317 PG(40:7) 3.643893663 820.5258121 PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 3.757308742 847.5369817 LMGP03010510 NVXGQVRJRSRPBJ-LNZANBHBSA-N PI(38:6) 3.814146024 882.5268609 FPHAZHKZJQOPBU-IHPOBSRVSA-N PI(38:5) 3.80926906 884.5426559 HMDB09855 WMVAOBOFQHVKTL-VEAQMIGASA-N PS(41:5) 3.774686222 851.5681656 LMGP03010509 VMYAGZXOIAWHGG-CAHFVBGXSA-N PI(38:4) 3.803188893 886.5573229 HMDB09815 KRTOMQDUKGRFDJ-MWZLTEOLSA-N PS(41:4) 3.775854527 853.5817101 LMGP03010478 VQTWDUOUDJVBHP-MZVVFSQDSA-N PI(38:3) 3.808387308 888.5722127 LMGP06010353 NGBBPVGDVHNQDM-DWJZOTJKSA-N PG(42:9) 3.638985697 844.5252137 ZTGBFTGSUCKBJS-VGWQRAHFSA-N PG(42:8) 3.647783322 846.539904 MCWHILSRYHBFQW-USOSNDGBSA-N PS(43:6) 3.766630155 877.5822635 LMGP03010841 BBTUBQHEQYTODF-IEXOCICWSA-N PI(40:5) 3.806119065 912.5729379 PS(43:4) 3.776952386 881.6134152 LMGP03010701 UTCMEGMNGPKRPI-MXNMQRJXSA-N Uracil 8.774151581 112.0273507 C00106 HMDB00300 ISAKRJDGNUQOIC-UHFFFAOYSA-N 2-oxobut-3-enanoate 15.14787826 100.0160691 DGUBLKUCHAAUFT-UHFFFAOYSA-M Fumarate 15.17410812 116.0110061 C00122 HMDB00134 VZCYOOQTPOCHFL-OWOJBTEDSA-N Iminoaspartate 9.104140218 131.0219172 C05840 HMDB01131 LMFA01170110 NMUOATVLLQEYHI-UHFFFAOYSA-N Acetoacetate 13.4732101 102.0316707 C00164 HMDB00060 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N Succinate 15.25562165 118.0267085 C00042 HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N (S)-Malate 16.10210602 134.0215972 C00149 HMDB00156 BJEPYKJPYRNKOW-REOHCLBHSA-N L-Aspartate 15.01792436 133.0375488 C00049 HMDB00191 CKLJMWTZIZZHCS-REOHCLBHSA-N L-Erythrulose 14.66624398 120.0423141 C02045 HMDB06293 UQPHVQVXLPRNCX-UHFFFAOYSA-N [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 12.46566517 136.0372753 C01620 HMDB00943 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N D-Erythrose 4-phosphate 16.33498182 200.0085182 C00279 HMDB01321 NGHMDNPXVRFFGS-UHFFFAOYSA-N Trihexosylceramide (d18:1/16:0) 5.095324961 1023.671861 C04737 HMDB04879 MGOOTGNGBOPVIV-ORIPQNMZSA-N Trihexosylceramide (d18:1/22:0) 7.807115101 1107.763716 C04737 HMDB04882 IPRFVQMZNCETMH-LAPDZXRHSA-N (R)-piperazine-2-carboxylate 13.22882928 130.0740676 Gly-Ser 13.13156743 162.0639564 HMDB29039 WOUIMBGNEUWXQG-UHFFFAOYSA-N Pentanoate 7.792586864 102.0680412 C00803 HMDB00892 LMFA01010005 NQPDZGIKBAWPEJ-UHFFFAOYSA-N D-Ribose 15.13245993 150.0528028 C00121 HMDB00283 HMFHBZSHGGEWLO-SOOFDHNKSA-N Tauropine 9.193657481 197.0357024 C01616 VHYQDLYSULDZSO-SCSAIBSYSA-N D-Ribose 5-phosphate 15.64261735 230.0194971 C00117 HMDB01548 KTVPXOYAKDPRHY-SOOFDHNKSA-N D-Ribose 1,5-bisphosphate 18.37887816 309.9855897 C01151 HMDB11688 AAAFZMYJJHWUPN-TXICZTDVSA-N Ethyl isopropyl disulfide 11.1099172 136.0380868 HMDB33054 PUUCPZKSTXFGOC-UHFFFAOYSA-N Orotate 10.28185736 156.017273 C00295 HMDB00226 PXQPEWDEAKTCGB-UHFFFAOYSA-N Xanthine 11.53939021 152.0334547 C00385 HMDB00292 LRFVTYWOQMYALW-UHFFFAOYSA-N Thymine 7.772106564 126.0429701 C00178 HMDB00262 RWQNBRDOKXIBIV-UHFFFAOYSA-N 2-Hydroxy-2,4-pentadienoate 14.70916773 114.031794 C00596 VHTQQDXPNUTMNB-ONEGZZNKSA-N Mesaconate 14.08742839 130.0266999 C01732 HMDB00749 LMFA01170116 HNEGQIOMVPPMNR-NSCUHMNNSA-N 2-Oxoglutarate 15.61334615 146.0216093 C00026 HMDB00208 KPGXRSRHYNQIFN-UHFFFAOYSA-N N-Nitrosoproline 12.39339924 144.05356 C19485 HMDB41946 WLKPHJWEIIAIFW-UHFFFAOYSA-N 5-Valerolactone 4.876059576 100.052391 C02240 OZJPLYNZGCXSJM-UHFFFAOYSA-N ethylpyruvate 4.260667674 116.0473909 (S)-2-Acetolactate 14.79362879 132.0423732 C06010 HMDB06855 NMDWGEGFJUBKLB-YFKPBYRVSA-N (R)-2-Hydroxyglutarate 15.12020701 148.0372351 C01087 HMDB00606 HWXBTNAVRSUOJR-GSVOUGTGSA-N Carmustine 5.614469486 213.0071589 C06873 HMDB14407 DLGOEMSEDOSKAD-UHFFFAOYSA-N phosphinomethylmalate 16.72532223 212.0087012 Trihexosylceramide (d18:1/24:1(15Z)) 7.796857949 1133.780015 C04737 HMDB04883 FZLJBZZCTNZGFA-YOPMPTLHSA-N (S)-3-Methyl-2-oxopentanoic acid 5.065051023 130.0630831 C00671 HMDB00491 LMFA01020275 JVQYSWDUAOAHFM-BYPYZUCNSA-N (S)-2-Aceto-2-hydroxybutanoate 9.023630763 146.0579756 C06006 HMDB06900 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N (R)-2-Ethylmalate 17.06600961 162.0529037 C02488 HMDB59758 YVYGHRNLPUMVBU-ZCFIWIBFSA-N 2-Dehydro-3-deoxy-D-galactonate 14.63258442 178.0476499 C01216 HMDB01353 WPAMZTWLKIDIOP-NQXXGFSBSA-N D-isoglutamine 11.90074087 144.0899681 Ala-Ser 12.67681657 176.0795895 Serinyl-Serine 13.28803101 192.0746448 HMDB29048 XZKQVQKUZMAADP-UHFFFAOYSA-N [FA (6:0)] hexanal 4.316511847 100.0887757 C02373 HMDB05994 LMFA06000109 JARKCYVAAOWBJS-UHFFFAOYSA-N Hexanoic acid 5.137230274 116.0837878 C01585 HMDB00535 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N Ethyl (R)-3-hydroxybutanoate 5.163056067 132.0787069 C03499 OMSUIQOIVADKIM-RXMQYKEDSA-N D-Fructose 17.18122713 180.0634381 C00095 HMDB00660 RFSUNEUAIZKAJO-VRPWFDPXSA-N D-Gluconic acid 14.02629086 196.0582544 C00257 HMDB00625 RGHNJXZEOKUKBD-SQOUGZDYSA-N 6-Phospho-D-gluconate 17.75503172 276.0247812 C00345 HMDB01316 BIRSGZKFKXLSJQ-SQOUGZDYSA-N D-Glucose 6-phosphate 16.91245004 260.0296797 C00092 HMDB01401 NBSCHQHZLSJFNQ-GASJEMHNSA-N alpha-D-Glucosamine 1-phosphate 15.47655005 259.0458226 C06156 HMDB01109 YMJBYRVFGYXULK-QZABAPFNSA-N D-Fructose 1,6-bisphosphate 18.37427266 339.9961526 C00354 HMDB01058 RNBGYGVWRKECFJ-VRPWFDPXSA-N Phenol sulfate 10.67698339 173.9985981 C02180 HMDB60015 CTYRPMDGLDAWRQ-UHFFFAOYSA-N L-Dehydroascorbate 17.84527352 174.0163729 C05422 HMDB01264 SBJKKFFYIZUCET-JLAZNSOCSA-N Methylimidazole acetaldehyde 7.676621655 124.0637552 C05827 HMDB04181 GCQHUBANENYTLB-UHFFFAOYSA-N Hydantoin-5-propionate 9.116865806 172.0484087 C05565 HMDB01212 VWFWNXQAMGDPGG-UHFFFAOYSA-N Ascorbate 15.27249929 176.0320558 C00072 HMDB00044 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Citrate 18.13538374 192.0270069 C00158 HMDB00094 KRKNYBCHXYNGOX-UHFFFAOYSA-N N-Acetyl-L-aspartate 14.69464311 175.0479531 C01042 HMDB00812 OTCCIMWXFLJLIA-BYPYZUCNSA-N 3-Dehydroquinate 10.92579546 190.0477116 C00944 HMDB12710 WVMWZWGZRAXUBK-SYTVJDICSA-N 4-nitro-5-aminoimidazole ribonucleotide 13.24510624 326.025873 LXAVGGKBOLEOJT-QEOZKPFWSA-L N-Acetylglutamine 9.205127825 188.0796895 HMDB06029 KSMRODHGGIIXDV-UHFFFAOYSA-N 3,6,8-Trimethylallantoin 13.28939128 200.090934 C16362 SUPBSHBVIKDGQN-UHFFFAOYSA-N Ethyl 2-methylbut-2-enoate 4.454606621 128.0837852 C08487 HMDB38962 OAPHLAAOJMTMLY-GQCTYLIASA-N FA oxo(7:0) 5.134665133 144.0786734 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N Potassium 2-(1'-ethoxy) ethoxypropanoate 9.755177719 200.0449904 HMDB37192 KUWQDXACCYCNOY-UHFFFAOYSA-M 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 11.74774126 191.0794589 5-L-Glutamyl-taurine 15.61765079 254.0573473 C05844 HMDB04195 WGXUDTHMEITUBO-YFKPBYRVSA-N FA methyl(6:0) 5.021016716 130.0994663 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N ethyl-(2R)-methyl-(3S)-hydroxybutanoate 5.017374767 146.0943277 BZFWGBFTIQSEBN-RITPCOANSA-N D-Sedoheptulose 7-phosphate 16.33798174 290.0403986 C05382 HMDB01068 JDTUMPKOJBQPKX-UHFFFAOYSA-N 1-Deoxy-D-altro-heptulose 7-phosphate 15.34501662 274.0457009 C04359 QIIZYFWCULOBMW-UHFFFAOYSA-N 6-formyl-H2-pterin 9.12407204 191.0443127 LLJAQDVNMGLRBD-UHFFFAOYSA-N Gentisate aldehyde 5.05378737 138.0317011 C05585 HMDB04062 CLFRCXCBWIQVRN-UHFFFAOYSA-N CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) 3.650262491 726.5016802 HMDB10238 XJRSYDYSOAUFKR-ORPMNIEUSA-N CL(18:1(11Z)/18:1(11Z)/18:1(11Z)/18:2(9Z,12Z)) 3.714645964 727.5088593 HMDB10226 DVHFBMSATQSWMK-QLUZHPDTSA-N CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 3.706738011 738.501294 HMDB10262 BNYVKGFTNVHVLQ-DXRWHZADSA-N Pyridoxine phosphate 13.48056989 249.0406147 C00627 HMDB01319 WHOMFKWHIQZTHY-UHFFFAOYSA-N [FA oxo(8:1)] 5-oxo-7-octenoic acid 4.846597475 156.0786855 LMFA01060165 HWLHBDCASWFKNP-UHFFFAOYSA-N FA (8:1) octenal 4.283271212 126.104514 HMDB13809 LMFA06000029 LVBXEMGDVWVTGY-VOTSOKGWSA-N FA (8:1) 4.777930289 142.0994488 HMDB00392 LMFA01030018 CWMPPVPFLSZGCY-SREVYHEPSA-N FA oxo(8:0) oxo-octanoic acid 7.788740925 158.0942754 HMDB13211 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N 5'-Phosphoribosyl-N-formylglycinamide 16.08667065 314.0516051 C04376 HMDB01308 VDXLUNDMVKSKHO-AYZDMWBASA-N N-Acetyl-D-glucosamine 6-phosphate 15.27925391 301.0563079 C00357 HMDB01062 BRGMHAYQAZFZDJ-RTRLPJTCSA-N FA (8:0) octanoic acid 4.628789389 144.1150557 C06423 HMDB00482 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2-Methyl-4-propyl-1,3-oxathiane 5.12464269 160.0919572 HMDB31572 GKGOLPMYJJXRGD-UHFFFAOYNA-N N-Acetyl-D-glucosamine 1,6-bisphosphate 17.06300795 381.0227421 C04461 WBYIPZVSBSKNQR-FMDGEEDCSA-N N-acetyl -D- glucosaminitol 13.45021973 223.1055699 DWAICOVNOFPYLS-LXGUWJNJSA-N octulose 8-phosphate 16.42534698 320.05094 Perfluorooctanoic acid 4.02449646 413.9737962 HMDB59587 SNGREZUHAYWORS-UHFFFAOYSA-N Phenylpropanoate 5.083092876 150.068073 C05629 HMDB00764 XMIIGOLPHOKFCH-UHFFFAOYSA-N 3-Methoxy-4-hydroxyphenylacetaldehyde 5.106677919 166.0629513 C05581 HMDB05175 GOQGGGANVKPMNH-UHFFFAOYSA-N 3-(4-Hydroxyphenyl)lactate 9.069587339 182.057966 C03672 HMDB00755 JVGVDSSUAVXRDY-UHFFFAOYSA-N UMP 15.23971422 324.0358904 C00105 HMDB00288 DJJCXFVJDGTHFX-XVFCMESISA-N UDP 16.57497781 404.0023049 C00015 HMDB00295 XCCTYIAWTASOJW-XVFCMESISA-N 5-6-Dihydrouridine 13.23370071 246.0849951 HMDB00497 ZPTBLXKRQACLCR-XVFCMESISA-N dCMP 14.96980247 307.0573101 C00239 HMDB01202 NCMVOABPESMRCP-SHYZEUOFSA-N 7,8-diketopelargonate 5.066772723 186.0892313 LUCODFUPVSYZRC-UHFFFAOYSA-N Diethyl 2-methyl-3-oxosuccinate 5.139742888 202.0841126 C04067 HMDB32306 OQOCQBJWOCRPQY-UHFFFAOYSA-N UTP 17.93984133 483.9684542 C00075 HMDB00285 PGAVKCOVUIYSFO-XVFCMESISA-N dCDP 16.23806588 387.0233436 C00705 HMDB01245 FTDHDKPUHBLBTL-SHYZEUOFSA-N CDP 17.11991277 403.0187535 C00112 HMDB01546 ZWIADYZPOWUWEW-XVFCMESISA-N Glu-Thr 14.84876506 248.1007831 FA methyl (8:1) 4.522453031 156.1150646 LMFA01020103 GZECLTXOPLOEJY-SOFGYWHQSA-N 9-Oxononanoic acid 5.086394925 172.1099629 C16322 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N (+/-)-Methyl 5-acetoxyhexanoate 5.126015665 188.1048338 HMDB32387 XZGQJRXRXRYNRI-UHFFFAOYNA-N FA methyl(8:0) 4.447551581 158.1306664 LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N FA hydroxy(9:0) hydroxy-nonanoic acid 5.083898987 174.1255679 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N D-erythro-L-galacto-Nonulose 14.9235889 270.0953599 HMDB29955 USEZWDIVUDJKCA-UHFFFAOYNA-N sn-glycero-3-Phospho-1-inositol 16.19079919 334.0666404 C01225 HMDB11649 BMVUIWJCUQSHLZ-UJGXJMNGSA-N nonulose 9-phosphate 17.10857142 350.0616197 Phenylpyruvate 5.157667696 164.0473659 C00166 HMDB00205 BTNMPGBKDVTSJY-UHFFFAOYSA-N Adrenochrome 5.205815498 179.0581077 HMDB12884 RPHLQSHHTJORHI-UHFFFAOYSA-N H2S2O3 21.4266059 113.944636 C05529 HMDB60293 DHCDFWKWKRSZHF-UHFFFAOYSA-N Orthophosphate 18.30803044 97.97675901 C00009 HMDB02142 NBIIXXVUZAFLBC-UHFFFAOYSA-N METABOLITES_END #END