metabolite_name CP_control_1 CP_control_2 CP_control_3 CP_control_4 CP_isoprenaline_1 CP_isoprenaline_2 CP_isoprenaline_3 CP_isoprenaline_4 Pyruvate 121522 113067 131857 197488 121755 200921 437178 204428 3-Oxopropanoate 409874 218811 329660 257412 271268 392594 183088 234095 N,N'-Dimethylurea 138470 181289 198246 230271 194351 281196 408400 354987 Oxalate 332256 179589 276385 266313 323277 303767 279780 266560 (R)-Lactate 2976597 2188465 3634928 2644200 2343220 3214214 1990100 2129555 (S)-Lactate 113181352 89905456 124863608 100149688 101922552 120965464 84798560 74817992 Dihydrogenphosphate 237044 494947 527533 556410 522405 504481 500329 552995 Orthophosphate 11528533 12813942 14592833 15367586 14931812 15372464 16884892 16145566 2-oxobut-3-enanoate 2990414 3259090 3414279 2874177 2716172 2962103 3178188 3280539 Acetoacetate 98243 110391 117287 130197 109736 133644 93489 129209 2-Oxobutanoate 482223 415319 771207 440364 484801 601914 425728 389160 ethyl propionate 1084896 1109848 1178517 1067479 946201 661684 852346 848532 3-Methylbutanoic acid 7381809 8157959 9953832 7824290 8666692 8705282 8324916 9701972 Methyl butyrate 647271 841248 988628 879508 958476 893735 883034 930259 3-amino-isobutanoic acid 321339 71574 87669 34116 348631 78181 29412 30616 Hydroxypyruvate 254931 254390 279484 221159 524335 255378 214448 246241 (R)-3-Hydroxybutanoate 275001 249927 274602 236745 223425 286667 224646 202252 D-Glycerate 123837 131245 138327 136352 162966 120070 102410 96828 Monomethyl sulfate 2992491 2108680 1781469 3226873 2851980 2750503 3028777 2789176 Hydroxymethylphosphonate 340117 606100 465332 295885 447862 309016 318881 161410 Uracil 123037 126796 156597 120189 174909 186060 199297 183816 Orotate(Fragment) 248023 238859 345222 185354 382479 360528 300891 231461 (S)-1-Pyrroline-5-carboxylate 5201392 6035797 11229091 6093183 8551713 7532430 3683960 5164223 H2S2O3 6506107 7498300 8448096 4612862 5253975 4159499 3346856 3781962 2-Hydroxy-2,4-pentadienoate 210696 155409 222377 203095 191522 234328 171750 148716 Maleic acid 246427 291822 233601 214011 273244 196683 155671 172595 5-Oxopentanoate 235110 258222 259508 237561 262841 212916 219222 259808 3-Methyl-2-oxobutanoic acid 1236380 1168221 1956931 1417029 1637820 1626325 1468172 1251502 4-Hydroxyhexan-3-one 1368451 1415758 1280521 1337542 1480104 1491335 1273726 1430292 Hexanoic acid 6571372 5625702 8833769 5177534 6543754 6000598 6612921 6678687 Acetylglycine 321806 290753 458375 426509 483635 375305 409551 418403 L-Aspartate 4-semialdehyde 966458 993725 1692854 1298017 1460209 1331334 1230630 1239197 chromate 218851 192620 198088 198304 180682 175115 182095 193598 Methyl oxalate 406644 712767 727208 379330 314942 287961 355055 274429 Succinate 2429469 2660575 2973383 2480736 2422038 2726395 1920518 2317480 5-Hydroxypentanoate 1601101 1520779 1744638 1268403 1370335 1698376 1174082 1412708 2-Hydroxymalonate 92540 107327 87893 66053 94804 66014 49337 66425 D-Erythrose 620679 471888 734506 456100 510859 668597 395277 325116 L-Erythrulose 98091 97000 103763 89102 98786 99571 77256 76243 Benzoate 83910248 71889688 101277984 58995264 70154104 55556296 53224172 101189584 Salicylaldehyde 878638 858955 1074008 718372 784725 737316 718482 1152055 4-Hydroxybenzaldehyde 1276757 1160184 1358895 1016269 1018519 982392 1065629 1620546 Erythritol 120727 97428 153102 107948 117923 152491 99672 86355 Phosphonoacetaldehyde 1293219 1234729 1975408 1561461 1689985 1534057 1707864 1671782 Taurine 38177452 44361048 46700428 42063136 47515636 42718796 40469116 47636364 2-Hydroxyethanesulfonate 5952949 2213630 2492542 2015665 3518819 2274313 1601739 6101331 2,3,4,5-Tetrahydropyridine-2-carboxylate 50909 71833 231134 103220 201734 79686 70182 71618 L-1-Pyrroline-3-hydroxy-5-carboxylate 1799203 2111196 3192565 2784017 2878384 2537836 2716906 2481985 5-Oxoproline 65327808 66888264 99608624 66703004 71133808 92032016 65376868 59064660 2,5-Dioxopentanoate 266485 335625 273110 246638 266440 291683 172637 205110 (S)-3-Methyl-2-oxopentanoic acid 1649065 1829246 1757052 1502466 1214731 1717307 1400283 1474256 4-Methyl-2-oxopentanoate 18079406 16199477 26376504 23817140 27670730 24837338 25471442 20487460 FA methyl(6:0) 2854483 2150358 3021941 1789782 2635866 2303818 2438578 2535866 (S)-2-Acetolactate 1978368 1871508 2243230 1943705 1581103 1917251 1898708 2056154 FA hydroxy(6:0) 675130 571767 837185 613187 783059 816419 503953 494890 Ethyl (R)-3-hydroxybutanoate 717815 569299 679922 634985 607641 747661 492534 485855 L-Aspartate 12245016 11000646 12507930 10932532 12988092 13324331 11633788 9953848 Iminodiacetate 231126 301699 758921 972772 892025 524411 1127647 796201 4-methylthiobutanaldoxime 532684 654150 890543 556602 633564 822520 462197 597822 (S)-Malate 37277400 52116620 75399336 72993344 76528888 61451540 77603040 74018560 (R)-2,3-Dihydroxy-3-methylbutanoate 107572 126971 163464 132087 145096 136593 130760 111841 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 30203036 30711910 40517152 33492970 36651136 32849730 34516076 32426682 Erythronicacid 7271695 7064497 11620716 10671416 10912033 10501571 11709942 18250046 Tetrahydropteridine 60106 79578 132740 104942 85173 73212 86144 75913 4-Nitroaniline 2204423 485834 686613 383312 276764 308458 142978 268916 3,4-dihydroxybenzylamine 94285 89185 113432 89277 99696 117196 94792 95274 Sulfoacetate 331477 337292 300252 249705 239178 240719 177939 307449 Ethanolamine phosphate 24467664 27852454 31887470 25885764 30890020 28138866 29702764 27958078 L-Hypoglycin 82322 80543 174403 73536 140708 84003 48756 46268 Vinylacetylglycine 215022 211658 304265 338941 393098 219573 319515 240146 Methylitaconate 135467 268417 183152 207219 293527 225923 232601 186585 FA oxo(7:0) 650309 839382 795730 728819 639693 607160 585290 683940 FA (8:0) octanoic acid 5803399 4471522 6146514 3561070 5672543 4739589 5041450 4778378 [FA (8:0)] octanoic acid 436690 437523 421490 557618 501909 487351 481886 468129 2-Oxoglutaramate 213131 163366 225581 399634 352058 315046 361665 344776 4-Oxoglutaramate 215654 180769 332246 232946 364096 309993 251717 260581 6-Amino-2-oxohexanoate 202887 238083 320653 125163 172040 233399 258929 106000 3-Dehydroxycarnitine 52436 53694 104254 49304 58089 74890 48195 40075 2-Oxoglutarate 1513325 1424094 3446294 4801883 5055945 3708132 9313877 6063757 (S)-2-Aceto-2-hydroxybutanoate 317101 266047 337187 294484 280036 248984 217582 264988 3-Hydroxyisoheptanoicacid 353348 324526 383628 324604 323355 290344 349456 280953 FA hydroxy(7:0) 503960 523045 584049 442740 470910 423389 360853 495952 O-Acetyl-L-serine 21222032 20522654 33274016 28027126 28750144 27083548 24946094 25294304 N-hydroxyisoleucine 252680 297255 367016 328629 365304 315804 354460 308029 D-Xylonolactone 19568916 23882458 37734208 37981296 39217484 32556878 46887228 40497476 (S,S)-Tartaric acid 352203 355377 389734 313140 397330 323387 316724 308693 D-Ribose 1223139 1259909 1749776 1595118 1386774 1356368 1217204 1292273 L-Arabinose 266512 294509 411830 412461 397479 362431 361653 355229 Dipropyl disulfide 176906 230503 229987 189350 244591 282183 229174 246132 Phenylpropanoate 413634 455705 440596 437567 431845 405331 343085 400544 Xanthine 1964772 1557087 2096659 1912784 2057765 2361941 2050185 1816227 3,4-Dihydroxyphenylacetaldehyde 265472 206806 255534 279492 211447 285315 206071 95041 Xylitol 531207 408301 556369 449418 416900 459888 359467 317552 3-Isopropylcatechol 289065 407408 533980 585179 455689 341371 539127 310118 3-sulfopropanoate 1041016 1239544 1174813 963750 1176868 1069297 777589 1047013 Glycerol 1,2-cyclic phosphate 122372 154225 174101 139506 134111 151725 141064 163634 Propanoyl phosphate 122372 199821 181255 158773 183374 217413 163421 193762 Hydroxyacetone phosphate 122173 100479 180538 120857 167882 119454 171075 137501 Imidazol-5-yl-pyruvate 162879 189447 188383 151399 188836 225994 174783 202640 N-Methylethanolamine phosphate 1064826 780801 1762483 1480703 1644950 1732080 1207244 1657414 D-Histidine 854167 2394414 534367 728415 2372898 2727184 1700787 1497306 3-(Pyrazol-1-yl)-L-alanine 4711063 4990744 6759812 6017651 5482978 4644434 4615412 4814954 Arecoline 322296 438346 431741 451438 415509 403647 369623 343984 Orotate 84620 71837 122748 135206 155606 85963 138618 134751 4-Imidazolone-5-propanoate 17982620 19611434 16029499 12050605 13228264 9186209 9283952 7035746 [FA oxo(8:1)] 5-oxo-7-octenoic acid 1055559 1180202 1165636 1089860 961177 950136 1133285 1048342 (S)(+)-Allantoin 353122 296806 390654 402585 281032 335665 237362 245027 (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 117327 132518 128630 118534 193967 130005 88536 105719 2-Isopropylmaleate 393024 539858 545480 376435 352559 436960 335382 274899 FA oxo(8:0) oxo-octanoic acid 1142901 1324443 1160993 1220193 985408 946738 866031 1336909 FA methyl(8:0) 9194360 8294660 10727603 6943722 10833911 8161092 9004850 11287737 beta-Alanopine 41070 99273 125799 213716 120849 247535 133894 270486 5-Acetamidopentanoate 1813235 2042268 2660485 2113083 2579490 2462836 1876537 2430081 Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one 173124 218895 224239 207125 236114 187734 198440 182122 D-Alanyl-D-alanine 138354 164617 188597 112623 113289 136749 92677 114231 FA hydroxy(8:0) hydroxy-octanoic acid 1003255 585409 744596 826525 610427 546957 460146 526344 Ethyl (R)-3-hydroxyhexanoate 463634 329142 422155 340519 301924 312896 257705 339221 O-Acetyl-L-homoserine 4019144 4616796 6631697 5755347 6314097 5816475 6003673 6390818 L-2-Aminoadipate 96733 103563 86674 109703 64833 69606 75905 80400 3-Ethylmalate 246068 492422 243942 242293 280467 268372 201277 185866 Jasmone 221076 422379 173777 307882 241172 167938 178641 201745 Phthalate 1954939 1929967 1896068 1959269 1865247 1999628 1987001 1833918 4-Hydroxyphenylglyoxylate 1102406 1272782 1096876 1020416 970224 980990 949376 1073942 D-Xylonate 9791491 10365539 15062566 10662337 12236371 11859369 7755329 10384335 hexanesulfonate 138511 186208 194021 167385 151797 136488 129691 175350 3-deoxy-D-galactose 95807 79879 134767 89630 91226 117451 82510 68394 10-oxogeranial 474061 497877 444702 588269 519071 392888 513558 406650 Pyridine-2,3-dicarboxylate 3994151 4864218 5671901 4222646 5389820 6098627 5126860 5797115 3-Phosphonopyruvate 100759 76878 101756 235008 204105 205383 151893 204564 Phosphoenolpyruvate 1120246 1714688 1720222 1769870 1933672 1400730 1579423 1540180 Zoxazolamine 213409 354687 295902 245451 0 0 0 0 Urate 1311669 1056921 1045667 663317 810124 1018089 681972 341891 Phosphodimethylethanolamine 69869584 78997208 99560808 92052816 96553560 85151208 90865728 95985008 (S)-2-O-Sulfolactate 3234572 3565026 5295293 4493499 3566553 3539371 3283792 3751312 Glycerone phosphate 1348150 1972541 791727 2783711 1335589 2685243 3229214 2944243 10-hydroxygeraniol 210590 304945 323461 299129 329137 455293 397673 200266 sn-glycerol-1-phosphate 7198905 7662116 9458528 7218645 9705857 11660828 9437430 10336785 sn-Glycerol 3-phosphate 46271664 44514084 48697528 37592708 41759600 39632884 32794566 37160224 Hydantoin-5-propionate 298901 317390 294907 244625 249859 220871 238355 301134 2-Octenedioicacid 971351 870251 1165119 904783 920550 914905 682729 825031 FA oxo(9:0) oxo-nonanoic acid 332370 396290 463847 375253 466903 375660 323775 415610 9-Oxononanoic acid 1902752 2027998 1969687 2097503 1812736 1844076 1716498 2311080 p-Menthane-3,8-diol 195364 184287 191386 198007 249045 205053 204681 195734 Decanoic acid 3349716 3136514 3490990 2472497 2846886 2741882 2749417 2761638 Hexanoylglycine 376096 380991 530539 414212 533434 503388 421330 525190 Phenol sulfate 341890 343173 476446 468210 480736 469452 506227 423785 trans-Aconitate 277741 389692 520526 422247 617867 475196 522443 599876 cis-Aconitate 1898047 2661402 3215269 3121091 4398902 3606384 4257947 4262887 (2S)-2-Isopropyl-3-oxosuccinate 597805 638027 465504 624367 471638 504164 317951 391591 formyl-isoglutamine 227091 211177 378108 237450 296907 293798 285566 263981 Ethyladipicacid 207707 161287 199003 187449 204685 164193 131218 143571 Dimethyl adipate 1558109 1416027 1459004 1534267 1498623 1270145 1254822 1423805 Suberic acid 966062 1054459 900966 1068655 835955 864395 792795 873481 N-Acetylornithine 139528 120360 169243 84224 125322 142680 103264 88039 [FA hydroxy(9:0)] 3-hydroxy-nonanoic acid 277979 373962 381304 327858 281725 328972 243023 378189 [FA hydroxy(9:0)] 2-hydroxy-nonanoic acid 597191 584002 493836 522574 437166 414438 314778 664501 FA hydroxy(9:0) hydroxy-nonanoic acid 908110 983472 765121 805881 781434 698843 465589 722917 N-Acetyl-L-aspartate 563009216 590771200 742805056 691152704 728870848 706111872 726114688 674635072 N-Acetylindoxyl 540352 611648 664876 696709 736301 597366 692202 703665 Ascorbate 514871 669860 1102924 801314 803262 724405 589470 648367 N-Carbamoyl-L-aspartate 374111 478800 1206609 1693852 1408219 846291 1824871 1335454 Ala-Ser 87187 103782 140069 102351 97347 108284 89699 81000 N5-formyl-N5-hydroxy-L-ornithine 74883 95540 81978 67423 72981 104351 116138 72558 D-Glucono-1,5-lactone 172345 171345 158627 147953 264364 174165 134047 139270 4-oxo-4-(3-pyridyl)-butanoate 12730312 9944935 14545997 11913445 11924070 15145975 10130197 9253421 Hippurate 9201827 6044262 9073040 6360700 7232295 8601309 4492180 4078936 propiin 20716264 21817670 25299570 23184838 24782682 27897716 23742184 24867054 3-(4-Hydroxyphenyl)pyruvate 198289 133502 166184 151644 142734 200384 190066 129710 D-Galactose 1180998 1393429 1508198 992727 1172421 1238344 1118937 877343 D-Glucose 14520001 15140979 20585636 15364177 18927796 15513895 17631050 15509615 3-(4-Hydroxyphenyl)lactate 7564481 7652242 10651538 9199139 8437318 8581901 8153248 8698180 [PR] Iridotrial 337356 320798 186986 120959 243834 192251 199711 239845 Nalpha,Nalpha-Dimethyl-L-histidine 282930 428429 491480 482096 471264 383361 481018 484296 3-Phospho-D-glycerate 3086535 5807608 6101323 2741719 4979155 2372384 3150257 2896674 (S)-AMPA 323389 321929 253717 300037 248799 240085 170795 214013 7,8-diketopelargonate 5034533 5589842 5815408 5577849 4831948 5114723 4479503 5347665 FA oxo(10:0) 517685 412523 435890 414698 385619 369044 281509 380523 [FA (11:0)] undecanoic acid 1020279 1150822 882413 814690 797365 1050796 828360 652457 8-Amino-7-oxononanoate 19478212 20948410 21871018 14737995 16688452 15572629 13813256 18392048 2-oxosuberate 296016 452611 362481 352377 291489 308866 267762 261914 Azelaic acid 401762 296319 372875 254907 471564 380765 178416 261849 FA hydroxy(10:0) 1029225 670856 712312 611664 683617 598817 707990 588399 N-Acetyl-L-glutamate 29995984 33233012 60262292 52698980 47051216 39231292 49770748 47090880 3-Dehydroquinate 637924 495264 757211 474667 570958 810763 443220 300354 N-Carbamyl-L-glutamate 578595 681625 946780 755707 771840 628190 720990 732761 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate 73062 88600 59966 67314 85333 66965 44466 48939 Thr-Ala 175794 152257 157950 220585 215037 227589 189655 189840 N5-acetyl-N5-hydroxy-L-ornithine 227765 238578 363306 137188 183809 233552 172773 183517 a Cysteine adduct 94742 117896 121494 141556 149313 216752 153203 287767 N-Acetylmethionine 13761554 15210101 24869474 17857436 18752990 15844453 15175897 16224512 Citrate 17648888 27106890 30263102 31706564 39046928 33804384 42066892 42548604 5-Dehydro-4-deoxy-D-glucarate 1194678 1659061 1708601 1674564 2073317 1920513 1843881 1918170 Quinate 130081 372197 122396 95409 137464 96938 87496 72212 Oxoamide 2675588 2526041 3382825 3113434 3038465 3799370 3019839 2683643 Thymyl acetate 640212 611087 613312 642233 652300 590033 566592 542706 Ferulate 608526 608893 588887 580353 615611 651666 609695 503258 5-Hydroxyconiferaldehyde 145233 243275 216478 173483 155325 147621 142029 186083 1-O-Methyl-myo-inositol 198358 773129 216679 184399 183508 157012 153694 79534 Oxidized Latia luciferin 1756865 2058089 2225374 1964805 1837269 1512344 1667459 1594484 1-thio-β-D-glucose 3703087 5306047 6106832 5031852 7336696 6492371 7088731 7419935 D-Gluconic acid 9269177 9158490 15690084 12012059 10039581 8576680 9523389 8618760 Tauropine 229708 252590 343611 276496 329473 352695 304729 363181 1-(3,4-dimethoxylphenyl)ethane-1,2-diol 349562 267746 316723 254261 255357 223242 226954 248290 FA (12:1) dodecenoic acid 735569.25 825513.4375 882778.5625 1022956.688 633201.9375 698994.9375 717903.1875 574932 gamma-Glutamyl-beta-aminopropiononitrile 728404.4375 778269.1875 1106865.875 855147.75 1022380.5 1017412.688 834210.0625 857221.25 D-Erythrose 4-phosphate 169912.7344 169879.5625 164063.4063 519681.1563 322442.875 442763.5938 329757.6875 432789.2188 FA dioxo(10:0) 1056699.125 1112899.125 1136962.25 891176.1875 868909.5625 748847.0625 705573.6875 836823.75 [FA hydroxy(11:1)] undecenoic acid 577151.25 514684.7813 490984.5625 504857.375 536112.3125 428366.5 457210.9688 412068.2813 [FA methyl(11:0)] 10-methyl-undecanoic acid 463388.9688 317499.4688 319930.8438 322958.6563 378019.25 341677.7188 269719.75 306054.5625 Dodecanoic acid 23406320 22717484 20414714 20070238 18004004 16980832 16293786 13135361 S-Sulfo-L-cysteine 1107351.75 485136.9688 518406.0313 278907.5625 536200.625 250941.4375 219280.0313 62903.92188 Capryloylglycine 2245960 2553604 2329611.25 1919715.25 1921660.375 2081601.5 1628660.125 2153082.75 Diethyl 2-methyl-3-oxosuccinate 302471.125 372770.5625 362364.3438 311924.3438 378381.125 300508.375 252559.25 336886.9063 [FA (10:0/2:0)] Decanedioic acid 452677.3438 418624.8438 427851.125 402305.5313 356369.2813 370342.1875 389724.5625 384608.1875 L-beta-aspartyl-L-alanine 282874.875 282649.2188 366651.5 311940.125 319628.4063 258910.8125 305554.8438 397756.5313 N6-Acetyl-N6-hydroxy-L-lysine 248648.1406 187694.1875 344339.4375 183081.3594 224119.1406 243989.8906 171018.0313 176770.5938 Homoisocitrate 170586.4219 169027.3281 232883.3594 153196.625 241533.6406 205609.75 229757.3906 206761.6719 2-Methylcitrate 223793.5313 259737.4844 375988.0625 311044.0625 401663.9688 422731.3438 377549.5313 357135.625 Cantleyine 263424.5625 216697.5938 358439.0313 275703.375 353118.4375 306064.7813 257077.9531 294696.5938 4-Heptyloxyphenol 11055371 11390052 11561047 11760110 10894376 9121484 10448104 10951146 D-Glucarate 773772.1875 764978.75 952190.8125 461460.3125 705107.9375 499469.0625 659739.5 499322.4063 5-Hydroxyferulate 9211520 10931616 11515321 8432801 9171111 8568635 6517057 8440595 Vanilpyruvicacid 678623.0625 687524.5625 618104.4375 554322.5625 609880.5 569259 449656.3125 537638.375 P-DPD 279463.9063 281557.1875 385228.0938 417446.7188 287582.6875 278697.3438 339759.4688 332269.2188 FA oxo(12:1) 1448426.5 1713317 1773490.25 1484993.5 1557877.375 1056756.625 1270317.25 1378350.375 (S)-ACPA 782260.25 646710 688767.1875 669120.5 957901.125 764359.6875 340535.7813 401503 Pyrimidine nucleoside 900583.75 1063058.875 700757 886690.0625 677887.6875 575293.0625 289269.0625 466471.4063 3-Oxododecanoic acid 492655.6563 660079.4375 609705.8125 693314.8125 680895.75 470044.4063 412652.1875 450045.5 FA methyl(12:0) dodecanoic acid 1520159.375 1306951.375 1116391.625 1404184.375 950278.0625 983306.375 1072072.25 1135285.75 sn-glycero-3-Phosphoethanolamine 8221621 8468222 10253577 8932670 10666572 12518077 11455257 11532471 N-Nonanoylglycine 3744863.75 4557899.5 5031922 3707443.25 3656904.5 3594790.5 2875000 3728229.25 2-C-Methyl-D-erythritol 4-phosphate 210161760 186142688 195966992 174944720 185734720 201449872 165108544 148587600 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 123395.5703 111700.9922 116362.1016 157204.0156 107648.3516 155421.875 71959.70313 125800.0938 [FA (11:0/2:0)] Undecanedioic acid 122152.3125 101592.9609 131253.9219 96467.67969 149609.2188 269870.5625 35578.55859 94374 FA hydroxy(12:0) dodecanoic acid 223001.2188 166147.0313 221761.9063 253843.4688 126389.5 106206.3984 119945.5703 119883.5 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 145235.625 150630.2813 227908.8125 170482.9063 181703.2188 162321.7813 176481.7813 187654.0938 Ala-Ala-Gly 14116575 7922247.5 10450211 9844985 9623897 10369729 20418082 4220109 p-Chlorobenzhydrol 148069.625 162125.7656 171950.8125 181148.4531 199374.1406 160866.7031 131285.9531 204672.2969 Ile-Ser 269321.2188 297072.875 291384.1563 202830.2031 215875.6875 296685.5625 244677.8281 233745.3594 N-Acetyl-D-mannosaminolactone 4053360.25 4416147 6650887 5877006.5 6137843 5510642 6212680 5894989.5 S-(3-oxo-3-carboxy-n-propyl)cysteine 480978.875 1037159.813 1876252.5 811662.3125 975082.75 554861.1875 657807.3125 711132.0625 L-Histidinol phosphate 5345724.5 4769545 4874527 4061397.75 4340558 5348164 4302522.5 3564351.25 Apiole 358841.5625 573730.5625 636092.5625 364337.5 461048.2188 427469.375 298635.1875 332010.75 Dillapiole 404663.0625 430084.8438 430149.1875 384709.5625 397824 473262.9688 414131.8438 399722.1875 Dehydrovomifoliol 1310971.875 1289168 1127676.5 1298973.125 1164890.625 1085619.25 1106395.125 1344777.75 Rishitin 3609165.5 3382557.5 3361433.25 2938979.25 1906913.75 2054903.25 1748577.25 1528690.875 N-acetyl -D- glucosaminitol 160175.9375 158311.2031 212108.4063 227921.6563 206928.9688 236793.0625 198352.5156 249101.25 [FA] Methyl jasmonate 3085023.5 3496947 3465131.75 2938145.5 2971760.25 2192271.5 2657517.25 2169729.75 2-(sulfomethyl)thiazolidine-4-carboxylate 463227.6563 237355.6875 399898.875 427829.8125 536108 525030.75 464372.9688 640758.625 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 737256.1875 747881.5 820979.3125 787034 770778.625 617567.75 565787.8125 746554 (-)-12-hydroxy-9,10-dihydrojasmonic acid 166928.7813 219075.75 232700.4688 103180.2578 117989.9922 129276.5313 200099.25 116557.5391 2-6-10-Trimethylundecanoicacid 439672.5 309068.0625 255107.1094 217204.6563 328057.8438 264105.9375 306480.25 256189.2031 Tetradecanoic acid 37525404 31987026 28273416 34183320 31386706 26342006 24674912 24463882 N-Decanoylglycine 4172042.75 4909911.5 5172856.5 4165587 4089006.5 3919923.25 3124397 4351216.5 D-Ribose 5-phosphate 1503112.625 3187245.75 1811099.75 897369.1875 994793.5 798835.125 893552.75 905133.1875 Diisopropyl adipate 106494.9375 120627.7969 119521.4453 119590.5391 263598.625 101335.4063 88076.03906 110517.2813 Dodecanedioic acid 258368.4688 273314.2813 260423.1094 236659.3281 370543.5938 251126.9844 181288.7188 254438.8906 L-beta-aspartyl-L-threonine 391287.9375 462739.5 488189.9063 428346.5 451792.2188 423457.2813 357090.9375 411764.75 3-Dimethylallyl-4-hydroxymandelic acid 185151.25 225208.2031 210338.1094 210299.6563 173491.4375 161868.5156 152830.6563 189756 FA oxo(14:1) cyclopentanebutanoic acid 1068338.625 1194410.125 974735 1021732.375 962591.9375 819999.375 927597.0625 860136.1875 Trimetaphosphate 1073617.75 1326686.375 1262156.875 1265243.125 1282226 1359478.5 1315936.25 1267583.875 L-Cystine 495768.9688 480348.0938 421448.5938 91759.58594 345927.9375 146662.4375 65707.46875 0 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 334478.6563 370434.5313 238936.4531 230515.0156 208809.9063 184894.1563 319272.375 301407.5625 FA methyl(14:0) 9657038 6001238 5216332 6597549.5 5442419 5387045.5 4713602.5 4586726.5 N-Undecanoylglycine 3147031.75 2549724.5 2912141.25 2502197.5 3033014 2363885 1587325.125 2658081 L-Fucose 1-phosphate 286160.0938 395682.5938 542451.5625 484143.9375 464325.7188 438327.5625 376917.8438 428356.6875 Pseudouridine 3834647.5 3868168 4479983.5 3502060.75 4142531 5172771.5 3951246.75 4457693.5 FA methyl(14:0) dodecanedioic acid 394269.375 412708.5 462756 538118.625 727424.3125 317545.8438 309282.2813 353090.5938 [FA (13:0/2:0)] Tridecanedioic acid 417858.5313 348201.75 357565.0313 344767.4688 652278.125 314192.75 291308.6875 264092.4688 N-(6-Aminohexanoyl)-6-aminohexanoate 229289.375 198991 99834.21875 154545.6406 107524.9453 191628.9219 154059.3906 152974.5625 dihydrocamalexate 339433.875 499816.7813 364676.8438 208308.7656 317586.9375 227427.4219 171921.7813 159712.2656 Glycerophosphoglycerol 14799461 14927523 18458518 15144448 14135964 15301024 12514346 13528644 5-6-Dihydrouridine 557274.875 546335.75 686193.125 496548 618198.875 704725.1875 445513.7188 660510.4375 3-Hydroxydodecanedioicacid 233997.2656 180210.8906 219141.875 156291.0781 317500.8438 154856.2188 153160.8594 169596.1094 Norepinephrinesulfate 102444.4141 159853.3906 240855.25 146688.1563 210590.7188 217763.9375 232999.4531 208095.3125 Xanthoxin 31618406 32830836 28938554 30888080 29351034 28390794 25606204 29045932 N-Acetylvanilalanine 231283.3594 191128.5938 320856.0625 231550.5313 233839.8594 320820.9063 172630.4219 222729.6563 5-L-Glutamyl-taurine 275511.5625 369482.625 447855.8438 411489.375 402762.5 373253.7813 341475.1875 386858.9063 FA(16:1) 9984287 3327916.75 3053665.5 3786880 2549412 2266065.5 1951302.25 2204807.75 Phenylgalactoside 579899.1875 312696.9063 506111.4063 702198.625 475638.4063 1087433.125 776951.875 667811.1875 Hexadecanoic acid 575381440 444630368 358356448 608997824 491273120 433447680 450112928 419130880 Ribothymidine 291654.4063 326145.8438 429325.1563 300002.8438 355301.7813 564414.1875 406577.1875 384210.375 FA methyl(15:0) tridecanedioic acid 146484.7969 183158.7656 158953.9063 131987.3906 289895.8438 133673.7656 118662.2578 136918.2813 glycerophosphoserine 324691.0938 344619.0938 489361.125 451251.4063 394506.4688 445010.3125 369047.5625 443511.4375 S-Methyl-5-thio-D-ribose 1-phosphate 103379.1406 123185.7969 135139.0469 150403.6563 141904.5469 65578.64844 86511.94531 87260.625 D-Fructose 6-phosphate 2059656.375 1945136 2592962.75 1720960.125 2612152.25 1940860.125 2304956.75 2211424.25 D-Glucose 6-phosphate 5222239.5 4968552.5 4602723.5 3359388 5895284 4564180 4939645.5 4699779 d-biotin d-sulfoxide 854170.4375 1072069.25 795806.8125 1085029.125 720578.0625 520271 370062.375 407376.3438 L-gamma-glutamyl-L-isoleucine 364303.9375 356454.3125 607796.375 450882.4063 543928.6875 478657.9688 384302.125 392083.6875 L-gamma-glutamyl-L-leucine 241065.3438 215826.1406 285941.9063 237656.7813 282103.375 259329.2813 236755.3281 231585.125 Lys-Asn 503708.0313 443607.625 524333.5 458883.625 671374.25 500591.4063 446972.5313 554135.1875 Gammaglutamylornithine 107779.4297 112614.5234 147126.1094 139225.25 138683.1094 141469.7969 144064.5469 158243.7031 Zinnimidine 58425.92578 61103.86328 73669.16406 120933.4922 96114.35156 95571.11719 98592.63281 110543.625 Amaralin 347363.2188 407280.8438 401903.9688 292889.375 452647.5313 407379.1563 418746.0313 418751.0938 sodium dodecyl sulfate 226216976 195667568 237010176 230901616 200670784 187028224 174835744 222649664 2(alpha-D-Mannosyl)-D-glycerate 691927.125 802188.75 1174143.125 1265617.25 1258090.25 1132051.25 1506330.875 1273598.75 3-Deoxy-D-glycero-D-galacto-2-nonulosonicacid 0 29593.76367 40702.25781 51454.65625 0 62461.71875 47509.24219 0 FA methyl(16:1) 2392236 913228.625 742151.875 1262475.25 507842.8438 645150.6875 680307.625 381228.5938 FA oxo(16:0) 5154643 4979204 4996842.5 4826496.5 4195002 3183840.25 3663280 3243025.5 FA (17:0) 9765688 7043872.5 5071340.5 10207514 7974519.5 7314542 6728696.5 6281493 FA methyl(16:0)] tetradecanedioic acid 114709.9219 128194.2422 130582.8281 144644.9219 168169.1875 94529.29688 66178.33594 95738.82031 FA hydroxy(16:0)] hexadecanoic acid 2216750.5 1745748.75 1809027.875 1555915.25 1934426.75 1088955.25 1284639.25 1339102.75 6-Phospho-D-gluconate 379166.5 38436.14453 45147.17969 361424.5938 528670.75 453601.5313 478912.0938 562039.8125 Glu-Met 296570.9688 216736.7344 474834.1875 272028.7813 418907.4688 319252.6875 205949.1406 138243.25 1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose 279999.8438 292380.6875 311032.5625 309351.9063 311233.625 300815.4063 282844 349976 Tuliposide A 1935401.625 1782637.25 2084674.5 1670758.625 1588550.25 1394399.75 1411184.625 1881967.5 [6]-Paradol 156593088 158792944 151037248 153470144 145305504 144171232 134512128 145259872 Phe-Asn 179308.7188 329847.8438 188231.6719 173294.5156 140576.0625 193334.2969 247810.2969 128774.4531 8-Oxocoformycin 302000.0625 270939.9688 339545.8438 268467.25 312442.9688 455235.6563 299651.1563 262584.0625 [FA (18:1)] 9Z-octadecenoic acid 28396350 19224558 15897357 21659562 16950786 16892538 16499021 14872485 Guanosine 59942.98438 68186.13281 80356.91406 52845.78125 85279.69531 112806.4219 64206.37109 69844.32031 Octadecanoic acid 409685664 304945024 234305728 470074720 385055584 362926880 357044032 324913760 Orotidine 2921215.5 3067781.5 4562338.5 3636103.75 4164675 3607184 3411488 3640579.5 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin 101491.1328 93315.74219 173218.0156 112598.9844 130518.2266 176540.4844 111418.0234 130713.4531 Ile-Ala-Ser 383861.0625 429693.4063 359506.9063 362972.75 376115.0313 426548.4375 354326.9375 328752.75 D-Sedoheptulose 7-phosphate 876283.5625 719918.4375 1102984.5 664810.8125 936110.1875 640297.625 905415.4375 824455.3125 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 481500.3125 484491.3125 778191.1875 519087.3438 733662.125 727270.625 418514.6875 518189.0938 2,7-Anhydro-alpha-N-acetylneuraminic acid 827343.5 871015.4375 1120165.375 912963.9375 1037579.438 1017218.375 937721.25 1017816.375 Phytuberin 78257144 87601912 88194768 77728048 79903920 64854520 64320836 68983448 Embelin 1104212.5 1132145 1099036.125 1198895.75 1102999.125 1123878.375 1074383.5 1077985.75 Aminoimidazole ribotide 438625.375 292265.0938 417060.3438 100383.6172 390220.625 219709.3906 347970.5938 231843.7656 dehypoxanthine futalosine 5293023 5585814 7043393.5 5387151.5 6979340.5 7617999 6681467 7293218 Tetranor-PGE1 1382845.5 1603791.5 1610222.875 1499145.5 1436663.875 1120361.125 1188609.875 1021343.688 FA oxo(18:0) 7688274.5 6643658.5 6577349.5 6673811 6805896 3507978.25 4707887.5 4010361.25 FA methyl(18:0) 1201493 1091637.375 458606.25 775119.375 839689.875 944529.9375 834089.1875 679346.5 Cinnavalininate 380817.6563 315997.7813 490913.125 477728.3438 555162.3125 646948.3125 711657.9375 550468.0625 4-(beta-D-Glucosyloxy)benzoate 144527.9063 174891.3281 214988.5938 253570.5469 208364.4844 296778.8438 200691.7344 302725.125 Tetranor-PGF1alpha 832719.25 846778.0625 1054014.375 930028.8125 839172.4375 283883.0938 364806.6563 216563.7188 [PR] Tretinoin/All-Trans Retinoic Acid 3761105.25 2163353.25 1516304 1668831.25 3115094.75 1290885.125 1265784.125 1226785 FA hydroxy(18:0) 2693762.5 1485209 1866579.875 1964693.75 1995221.625 1593780.75 1456054.5 1422556.5 N-Acetyl-D-glucosamine 6-phosphate 631160.5625 556218.0625 624506.875 651342.5625 473933.1875 615695.875 698801.125 588919.375 PIPES 4901950 4688511.5 4264583 4191026.5 3891926.75 4496824.5 4466288.5 4233483 Retinyl ester 1245403.375 773845.25 1054527 696045 791986.125 263606.2188 387554.0313 370178.8125 N-Acetyl-aspartyl-glutamate 16093273 14301469 22531340 21796734 19817450 18528460 22355648 20561274 FA (20:4) 915764.125 597222 545740.625 566569.0625 483456.5625 205206.4219 613800.5625 316860.9688 2',3'-Cyclic CMP 194218.9531 424748.9375 533334.6875 168029 246534.9063 198991.4844 213651.4844 202006.2344 2',3'-Cyclic UMP 107827.1094 172885.5625 172275.0938 86153.82031 155067.2188 121994.0938 94654.125 115592.5078 Arnicolide A 126144.7656 266538.0313 148091.4219 171660.4063 258680.4688 293759.2188 328532.4063 355267.4063 Glutathione 162331264 184308064 276725408 245445360 252637760 257692160 300410720 325155200 Inulicin 7115743 8008821 7375602 5963062.5 6076767 4759406 5513005.5 5432420 N-Acetylneuraminate 981317.8125 1047208.813 980596.625 707676.4375 706965.375 591178.125 524374.25 527973.1875 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one 235743.3281 252017.0625 366442.5313 343480.5938 533686.8125 340391.1563 461209.0313 400218.5625 Botrydial 77589560 79919808 77496904 71170200 74548264 62163604 62599276 66684688 [FA (18:2)] octadecadienoic acid 984177.3125 983590.8125 1315095.625 1201575.375 839856 971190.0625 869988.75 400295.6875 FA (20:0) 5637022.5 4415326 2897174 5830573 4889289.5 4873300 5034823.5 4371249 Dehydrophytosphingosine 375944.9688 277443.5938 391880.8438 246196.2813 325378.3438 292959.0938 283072 352533 octulose 8-phosphate 348846.0625 353533.9688 369483.625 267386.5313 390849.5313 232800.5 306075.7813 266045.9375 beta-Citryl-L-glutamic acid 9547588 10849804 14692606 12735823 11957083 11834967 12048352 11772569 2-amino-4-oxo-4-α-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6, 7,8-tetrahydroxypterin 198766.3125 161435.375 173084.375 282710.4063 181567.375 429888.7813 318045.0313 156241.9688 N-((R)-Pantothenoyl)-L-cysteine 296727.5938 424501.4063 606620.5625 376113.5 491660.3125 464246.0313 397623.9688 331160.0313 UMP 331903.4375 356492.4063 412785.7813 297465.875 413843.0313 319239.5 257176.625 391995.1563 [FA trihydroxy(2:0)] 9S,11R,15S-trihydroxy-2,3-dinor-5Z,13E-prostadienoic acid-cyclo[8S,12R] 5910534.5 6427744.5 7210962 7621037 4823142.5 3422965 4592182.5 2724445.5 8-Epiiridodial glucoside 131456.9063 188762.125 193748.875 213887.7656 154728.9531 109075.7891 115314.0156 94860.98438 Carnosol 203409.9844 0 0 0 2545523.25 90121.84375 0 0 Met-Pro-Ser 872638.8125 781616.75 671383.625 678404.625 855046 964697.0625 804960.9375 513998.375 sn-glycero-3-Phospho-1-inositol 4713567 4910361 6672706 5652850 4981115 4425117 4568408.5 5072062.5 6-Methoxytaxifolin 66590.84375 61144.12891 97987.64844 72392.69531 97050.64063 80060.25781 100488.6953 99689.94531 N4-(Acetyl-beta-D-glucosaminyl)asparagine 555507.75 720952.1875 672998.3125 582168.1875 612692.625 596123.5 508739.0313 587117.5 Psoralidin 1679646.625 1976169.375 1284806 1596608.625 1115734.625 896061.4375 538549.75 879170 5-Hydroxymethyldeoxycytidylate 106448 120512.4063 162911.9531 104436.9219 116414.6719 119227.2109 77567.67969 94734.85938 Shiromodiol diacetate 2815496 2534420.5 2421922 2350504.75 2798959 1686854.875 1552048.125 1630755.75 D-Fructose 1,6-bisphosphate 236835.875 377370.75 181281.25 115293.1875 267731.2813 167544.0156 150206.0625 183744.4219 1,9S,11R,15S-tetrahydroxy-13E-prostaene 662031.5625 830871.875 831127.0625 926503.875 831720.625 690077 634378.875 540463.625 Asn-Asn-Pro 189848.6094 221700.5469 287969.4688 206041.3594 274791.625 242517.5156 196116.4219 211980.1875 Met-Thr-Pro 300773.5625 299469.25 563884.8125 480531.5313 495049.3125 499305.875 437024.7813 494733.375 S-(Formylmethyl)glutathione 396750.7813 395206.7813 506621.4688 997273.125 639464.9375 978399.5 711311.5 1671058.75 nonulose 9-phosphate 350078.375 351240.0938 325343.6875 197524.3281 383230.6563 196696.5156 281094.4688 241316.5156 13,14-Dihydro-15-oxo-lipoxin A4 192003.8438 243873.5625 343385.0625 350292.25 383142.5938 264748.8125 458220.375 426223.8438 8-(3,3-Dimethylallyl)-3-methylgalangin 41416.05078 50586.51953 133040.3125 83280.70313 119468.5547 107593.6094 122462.9688 68921.42969 [FA trihydroxy(20:4)] 5S,12R,20-trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid 1654224.375 1713881.375 2256037 916061.125 1764299.125 775319.4375 872236.8125 887539.125 Glu-Cys-Cys 131860.2344 122401.5625 112672 28573.21289 133434.7969 83113.17969 108637.2031 98943.78125 Phenolsulfonphthalein 82106504 62964240 92198472 65031780 68217264 97139144 54852112 36438908 [FA (8:1/5:2/7:0)] 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 3340323.25 826727.9375 754674.5625 1265429 1176258.375 1130284.875 1132283.25 1083911.875 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 2574054.75 1974183 2973655.5 1820666 2317098.75 3495380.5 1960133.375 1064994.375 Demethyltorosaflavone D 175269.0938 165965.75 158504.9375 172570.9844 181362.3906 272660 171219.5156 100434.4609 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone 6172145.5 7422707 6158227 4967110.5 5212964 5174996.5 4377871 5474042 Dalpalatin 1950417.25 2098087.75 2023459.625 1856205.875 1744318.625 1764466.25 1445617.875 1889674 Miroestrol 77109.53906 75942.85938 95505.38281 96133.02344 106577.3359 100478.8516 121658.8672 113532.6875 Met-Thr-Asp 246294.6406 230762.6563 305050.5938 294441.625 328260.9063 308950.6563 403739.25 342941.875 9S,15S-dihydroxy-11-oxo-15-methyl-5Z,13E-prostadienoic acid 1467224.25 1538387.875 1666254.875 1722445.625 1628560.625 1266294.75 1405623.375 1263649 Prostaglandin G2 2418533.75 2795980.5 2695986.75 2281134.75 2561422.25 1476792.25 1672543.875 1760104.625 Tetracosanoic acid 400228.9063 261261.4219 121909.3125 453241.6875 351183.4375 280719.6875 234195 234104.4844 Di(2-ethylhexyl) adipate 824175.8125 911504.3125 968504.8125 1046744.313 796390.1875 784998.5 891082.875 777354.25 Pleuromutilin 1736176.875 1471019.75 1677364.125 1510434.25 1582765.25 1216227.875 1100119.375 1214170.125 (R)-S-Lactoylglutathione 802820.3125 957603.1875 2166060.75 1099410.5 1161954 1165897 906172.0625 1198584.25 [SP] Sphing-4-enine-1-phosphate 2691858.75 2395879.75 3460610.25 5052097 3668133.75 4491979.5 4685237.5 5566112 Met-Val-His 2354292.75 876623.1875 2674008.25 3893511.5 3510773 5340450 1377498.5 1090006 glutathione-sulfite 3821849.5 1721669.375 1810520.875 3460574.5 2807624 2997997.25 2871404.75 1833521 [Fv] Calomelanol D-1 205962.3594 324047.7813 330055.6563 232111.3438 259214.7969 114439.6406 75391.15625 107151.0391 Ursodiol 777258.75 634206.8125 709804.25 693956.125 765108.5625 988174.125 540270.625 666113.9375 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 1350835.75 605716.375 767478.5 744410.25 915116.8125 2133839.75 396186 952607.75 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 2693539.75 3647444.75 4186628.25 1915740.625 2710201.25 1402458.25 1605371.875 1448602.5 nocardicin F 102470.0547 96422.46094 84365.98438 114451.1953 104828.2578 137273.1875 123017.2344 150636.2344 CDP 1066841.25 1503522.875 1981389.625 1390442.125 2359612 1458682.125 900961.3125 1690217 Cys-Lys-Gly-Pro 726473.25 739772.8125 679278.3125 315537.1563 374116.1563 339437.4375 191145.3125 137391.4531 UDP 3655260 4700036.5 4456392.5 3108787 4629148 3366581 1858005.125 3464994.25 Glu-Glu-Met 235411.6406 229428.3125 262187.75 256707.8906 234210.3281 263449.4375 238434.4063 287064.3125 Nigakihemiacetal A 4265606 4125797.5 3706960 3962046.75 3475133.75 1442616.5 2282565.75 331859.6563 dADP 407090.4375 542937.9375 676719.0625 497868.4688 834675.125 487805.0313 300362.5625 528928.375 Ala-Met-Val-Pro 168992.4688 191136.9063 165162.5625 169162.1406 175458.2969 145409.1094 163764.4531 148400.0625 Xanthommatin 535597.5 460836.5625 698125.3125 603063.875 539543 557212.5625 149798.6719 299353.3438 ADP 4648213.5 5891257 7103705 5092466.5 6970799 5358889.5 2572280 4916227.5 dGDP 2567229.5 3366530.25 3215929 1951646.375 2945968 2419303.25 2072118.375 2592315.5 N-(1,3-dihydroxypropan-2-yl)-9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl amine 199524.0625 514047.4688 180604.3281 175728.75 132985.5313 86397.71094 90129.39063 63758.35547 CMP-2-aminoethylphosphonate 269831.9063 221648.5469 373345.0625 431134.875 460367.0938 450943.6563 572372.875 418423.0313 [PE(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 1245356.625 830768.9375 938448.3125 2359952.25 1207599 1763302.75 1970924.25 1705119.75 [PR trihydroxy(2:0)] (-)-8alpha,15-diacetoxy-4beta,9alpha,14beta-trihydroxy-3(16)-fusicoccene 12640612 12765913 11493320 11329904 11147169 4140405 8400223 5715090.5 GDP 606103.1875 744978.5 656976.0625 330628.9063 633620.5625 337063.4375 193005.0469 445769.4375 CDP-ethanolamine 4272807 4495764 5873114.5 4406325.5 5575623 5773095 4400122 4849602 Glycochenodeoxycholate 320641.9688 294919.25 367107.4063 291393.5313 298785.3125 360180.1563 213507.0938 241426.5 Ala-Phe-Val-Asp 128712.7422 113916.6094 214737.9844 154623.7656 181854.4844 162923.8906 192995.2188 119128.9375 LysoPE(16:1) 635035.3125 607858.1875 1118819.25 704976.875 552145.375 366580.4063 411795.2188 381668.0313 9S,15S-dihydroxy-11R,18-diacetoxy-5Z,13E-prostadienoic acid 3526738.75 3756217 3769358.25 3169725.5 2949550 1502388.125 2446742.25 1998495.25 FMN 333198.9688 376499.5 460600.875 211159.1406 361637.7813 171993.8594 178174.9688 175092.7188 Ala-Glu-Asn-Glu 217887.7188 125604.1406 222040.5 152039.6563 172076.2188 222327.8906 137147.2344 80749.23438 Asn-Met-Cys-Pro 969089 741909.8125 914605.375 884377.8125 794426.0625 862230.8125 759165.0625 664911.0625 Asp-Cys-Cys-Gln 0 0 0 0 0 0 0 0 CDP-N-dimethylethanolamine 582337.0625 614909.875 605700.625 588499.375 407066.25 572806.5 531306.0625 439515.0938 LysoPE(18:1) 949462.6875 984558.6875 1350566.625 1210760.125 814992 473220.9688 741601.0625 654570.375 dTTP 899781 1103616 1395205.75 921561.875 1198082.75 1110973.875 1082765.75 1227775.25 CTP 1451939.5 2044322.875 1985432.5 1037848.313 2443865.75 1600860.375 1633759.125 1991598.375 UTP 8587003 10891043 8433194 4139250.5 9590675 6572047 5865348.5 7333907.5 Glucosylgalactosylhydroxylysine 43628.15234 0 0 157598.9375 113059.9609 391569.875 251753.2656 377856.2813 Asn-Met-Gln-Pro 127132.7578 0 0 180497.7031 140085.0625 579636.5 286479.8125 502420.4688 dATP 722593.6875 845519.3125 1133315.875 770736.0625 989370 939214.9375 1114444.875 1019879.125 Asp-Thr-Cys-Tyr 98158.22656 54145.08203 65363.91406 59404.30469 61852.09375 72030.92188 50330.77344 31935.82422 LysoPE(0:0/20:4(5Z,8Z,11Z,14Z)) 72634.08594 127684.3047 243462.2813 72109.03906 90518.125 30425.03516 87710.71094 39770.16016 LysoPE(20:4) 799141.6875 1148117.75 1588989.375 723460.625 898642.625 346269.25 315579.4375 294235.375 ATP 25600196 31662630 32554202 20753080 28194220 25784214 21415078 25261370 Cys-Lys-Met-His 77455.74219 157777.0313 292340.9063 132088.6875 246840.2969 388485.4063 232863.1563 247590.75 GTP 233303.8906 294725.625 234228.8906 91871.45313 231888.3906 99951.41406 88572.25781 152635.2031 UDP-D-xylose 284047.5625 452937.9063 503828.7188 364875.75 455402.4688 449266.3125 324097.3438 340000.25 CoA-glutathione 502038.5 409738.6875 553934.0625 637724.1875 689636.4375 759055.875 431444.75 606955.125 Gln-Leu-Lys-Tyr 322438.125 320508.3438 355336.8438 244638.6406 283175.1875 288297.4063 326353.9688 267749.25 JSTX-3 365964.2813 305322.25 341545.1875 607423.6875 542302.5625 514021.4688 489053.4375 616183.125 UDP-glucose 7197641.5 8673673 10497046 8503108 12166783 11213663 12375923 10919783 Arg-Thr-Gln-Tyr 1305986.875 1677663 1688095.25 1198499.875 1354340.625 1399419.5 1205736.5 1169576.625 His-Lys-Trp-Pro 84595.85156 102680.0469 108068.9609 98977.21094 102124.8516 108126.1875 100127.9844 101984.7344 GDP-4-dehydro-3,6-dideoxymannose 4308129.5 4920562 6225290 5001513 5222702 5320033 5295722.5 5113137.5 GDP-3,6-dideoxy-D-galactose 395384.7813 479520.3438 689671.875 915926.625 753032.75 1128776.875 1064570.375 933298.5 CDP-N-methyl-L-glucosamine 195775.4219 233286.6719 366768.0625 487374.9375 426265.6563 581642.125 625378.125 525140.3125 UDP-glucuronate 1388964.25 1963187.875 2208785 1537067.75 2904213.75 2238378 2752833.25 2482301.25 His-Met-Phe-Phe 401868.2813 310481.0625 436509.9063 365326.5625 337036.7813 419439.375 294865.5313 352357.5 GDP-L-fucose 436605.7813 528171 674310.5 436840.3438 525732.3125 461588.25 452917 455012.2188 2-sinapoyloxy-3-butenylglucosinolate 374850.1563 425306.5938 536339.25 376254.625 411923.6563 387219.0313 386998.8125 417446.4063 [PI(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 666623.875 629292.3125 604579.75 1269592.125 905904 1340779.25 1177996.125 1373508.375 GDP-mannose 179683.3125 198061.8281 212986.375 171200.7031 208302.6094 147592.4531 198434.625 203118.7813 UDP-N-acetyl-D-galactosamine 5572771 5537610.5 6947527 6956602 8936381 9852771 9376819 8537776 Glutathione disulfide 34042032 28316962 29628378 38612256 36720272 44787948 40936308 38211540 CMP-N-acetylneuraminate 236348.2656 277671.75 340267.5938 334296.9063 396198.5 413416.375 456400 435467.9688 NADH 6145279.5 5186417.5 7999102 9309183 11308226 10481164 8346531.5 10504417 Met-Trp-Trp-Trp 126981.3281 138342.0625 137498.2656 131979.8281 105685.0625 136508.3906 156145.5469 174692.3125 PG(32:1) 719269.125 868627.8125 866330.9375 670171.8125 571709.875 946296.5 629207.25 613560.5 NADP+ 1020677.875 3434357.25 4010907.5 1250571.25 1666517.75 1555080 1041576.5 1759710 NADPH 1582065.875 80071.0625 238919.0781 2370032.25 2778362.75 2504864.5 3675950.25 2272624.75 PS(34:1) 1617686.25 1551197.5 1341628.25 1233714.875 1348463.375 551964.6875 765830.5625 452094.9375 (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate 69374.74219 0 0 71255.65625 88886.07031 68100.39063 82740.22656 100040.7734 CoA 1268529.625 1769062.625 3190564 2195120.5 2352484.75 1932502.5 1772421.375 2891923.75 PG(36:2) 166239.2656 294137.2188 350815.4063 93328.45313 131279.1875 32775.87109 50875.91797 22662.22266 FAD 1766416.25 1659973.75 2403476.25 1865527 2159854.25 2076051.625 1875875.25 2121908.25 PS(36:2) 1025909.625 1488945 953473.3125 681616.5 846230.5 310163.5938 368716.0938 275376.3438 Oligomycin B 744327.5625 304607.3438 374221.75 260385.2188 384044.7813 347467.3125 310063.25 993984.875 PI(38:4) 786377.25 854742.5625 557381.5 342789.125 685477 185458.1406 279938.7188 206061.3438 metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID Pyruvate 8.493623352 88.01599499 C00022 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N HMDB00243 3-Oxopropanoate 9.852870009 88.0160521 C00222 0 OAKURXIZZOAYBC-UHFFFAOYSA-N HMDB11111 N,N'-Dimethylurea 14.35891067 88.06360884 C16364 0 MGJKQDOBUOMPEZ-UHFFFAOYSA-N 0 Oxalate 18.26895535 89.99537531 C00209 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N HMDB02329 (R)-Lactate 14.98749559 90.03173269 C00256 LMFA01050002 JVTAAEKCZFNVCJ-UWTATZPHSA-N HMDB01311 (S)-Lactate 9.803637695 90.03173682 C00186 0 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB00190 Dihydrogenphosphate 14.55276549 96.96899604 0 0 NBIIXXVUZAFLBC-UHFFFAOYSA-M HMDB02105 Orthophosphate 14.5832255 97.97700631 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 2-oxobut-3-enanoate 7.465409953 100.0160558 0 0 DGUBLKUCHAAUFT-UHFFFAOYSA-M 0 Acetoacetate 13.10003445 102.0316473 C00164 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N HMDB00060 2-Oxobutanoate 14.35461222 102.0316507 C00109 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB00005 ethyl propionate 3.798302222 102.0680271 0 LMFA07010411 FKRCODPIKNYEAC-UHFFFAOYSA-N 0 3-Methylbutanoic acid 7.427813348 102.0680821 C08262 LMFA01020181 GWYFCOCPABKNJV-UHFFFAOYSA-N HMDB00718 Methyl butyrate 4.570888875 102.068091 0 LMFA07010528 UUIQMZJEGPQKFD-UHFFFAOYSA-N 0 3-amino-isobutanoic acid 4.495983276 103.0633091 0 LMFA01100054 QCHPKSFMDHPSNR-UHFFFAOYSA-N HMDB03911 Hydroxypyruvate 15.99546448 104.0109346 C00168 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N HMDB01352 (R)-3-Hydroxybutanoate 8.032431064 104.0472911 C01089 LMFA01050243 WHBMMWSBFZVSSR-GSVOUGTGSA-N HMDB00011 D-Glycerate 12.4727967 106.0265931 C00258 0 RBNPOMFGQQGHHO-UWTATZPHSA-N HMDB00139 Monomethyl sulfate 14.14396884 111.9829666 C02704 0 JZMJDSHXVKJFKW-UHFFFAOYSA-N 0 Hydroxymethylphosphonate 14.54876193 111.9925392 C06455 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N 0 Uracil 8.00079105 112.0272255 C00106 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N HMDB00300 Orotate(Fragment) 9.658828871 112.0272905 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 (S)-1-Pyrroline-5-carboxylate 15.47342522 113.0477077 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 H2S2O3 21.81115546 113.9446151 C05529 0 DHCDFWKWKRSZHF-UHFFFAOYSA-N 0 2-Hydroxy-2,4-pentadienoate 13.43539001 114.0317033 C00596 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N 0 Maleic acid 12.17602668 116.0109912 C01384 0 VZCYOOQTPOCHFL-UPHRSURJSA-N HMDB00176 5-Oxopentanoate 8.55927341 116.0473021 C03273 LMFA01060161 VBKPPDYGFUZOAJ-UHFFFAOYSA-N HMDB12233 3-Methyl-2-oxobutanoic acid 7.397078824 116.0473341 C00141 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N HMDB00019 4-Hydroxyhexan-3-one 7.343471103 116.0837403 C02948 LMFA12000029 SKCYVGUCBRYGTE-UHFFFAOYSA-N 0 Hexanoic acid 4.530924377 116.0837543 C01585 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N HMDB00535 Acetylglycine 9.629900106 117.0425909 0 0 OKJIRPAQVSHGFK-UHFFFAOYSA-N HMDB00532 L-Aspartate 4-semialdehyde 10.6597621 117.04262 C00441 0 HOSWPDPVFBCLSY-VKHMYHEASA-N HMDB12249 chromate 21.33126709 117.9359149 0 0 MLRLOWJKLCLSNH-UHFFFAOYSA-M 0 Methyl oxalate 3.787230004 118.0265842 C10900 0 LOMVENUNSWAXEN-UHFFFAOYSA-N 0 Succinate 15.39819777 118.0266474 C00042 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB00254 5-Hydroxypentanoate 7.464398872 118.0630283 C02804 LMFA01050010 PHOJOSOUIAQEDH-UHFFFAOYSA-N 0 2-Hydroxymalonate 17.56652396 120.0059152 C02287 0 ROBFUDYVXSDBQM-UHFFFAOYSA-L 0 D-Erythrose 14.25475227 120.0422398 C01796 0 FMAORJIQYMIRHF-HERZVMAMSA-N HMDB02649 L-Erythrulose 11.48038425 120.0422541 C02045 0 UQPHVQVXLPRNCX-UHFFFAOYSA-N HMDB06293 Benzoate 7.462373352 122.036808 C00180 0 WPYMKLBDIGXBTP-UHFFFAOYSA-N HMDB01870 Salicylaldehyde 5.058226624 122.0368138 C06202 0 SMQUZDBALVYZAC-UHFFFAOYSA-N 0 4-Hydroxybenzaldehyde 5.984584486 122.0368248 C00633 0 RGHHSNMVTDWUBI-UHFFFAOYSA-N HMDB11718 Erythritol 11.60952216 122.0579732 C00503 0 UNXHWFMMPAWVPI-UHFFFAOYSA-N HMDB02994 Phosphonoacetaldehyde 14.56538069 123.9925183 C03167 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N 0 Taurine 15.32528897 125.0146619 C00245 0 XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB00251 2-Hydroxyethanesulfonate 7.472607761 125.9986111 C05123 0 SUMDYPCJJOFFON-UHFFFAOYSA-N HMDB03903 2,3,4,5-Tetrahydropyridine-2-carboxylate 19.60697808 127.0633843 C00450 0 CSDPVAKVEWETFG-YFKPBYRVSA-N HMDB12130 L-1-Pyrroline-3-hydroxy-5-carboxylate 14.51220554 129.0425399 C04281 0 WFOFKRKDDKGRIK-DMTCNVIQSA-N HMDB01369 5-Oxoproline 10.25915561 129.0426185 C01879 0 ODHCTXKNWHHXJC-VKHMYHEASA-N HMDB00267 2,5-Dioxopentanoate 12.01583333 130.0266846 C00433 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N 0 (S)-3-Methyl-2-oxopentanoic acid 7.465409953 130.0630405 C00671 LMFA01020275 JVQYSWDUAOAHFM-BYPYZUCNSA-N HMDB00491 4-Methyl-2-oxopentanoate 4.547529975 130.0630476 C00233 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N HMDB00695 FA methyl(6:0) 4.369833272 130.0994147 0 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N 0 (S)-2-Acetolactate 7.465409953 132.042278 C06010 0 NMDWGEGFJUBKLB-YFKPBYRVSA-N HMDB06855 FA hydroxy(6:0) 7.371959941 132.0786186 0 LMFA01050011 NYHNVHGFPZAZGA-UHFFFAOYSA-N HMDB01624 Ethyl (R)-3-hydroxybutanoate 4.559938931 132.0786458 C03499 0 OMSUIQOIVADKIM-RXMQYKEDSA-N 0 L-Aspartate 15.12640435 133.0375182 C00049 0 CKLJMWTZIZZHCS-REOHCLBHSA-N HMDB00191 Iminodiacetate 17.05186686 133.0375271 0 0 NBZBKCUXIYYUSX-UHFFFAOYSA-N HMDB11753 4-methylthiobutanaldoxime 10.29364878 133.0560876 C17241 0 DNYWTMVKWUGHCB-GQCTYLIASA-N 0 (S)-Malate 16.30054565 134.0215448 C00149 0 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB00156 (R)-2,3-Dihydroxy-3-methylbutanoate 8.754455499 134.0578837 C04272 0 JTEYKUFKXGDTEU-VKHMYHEASA-N HMDB12141 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 13.09517117 136.037204 C01620 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N HMDB00943 Erythronicacid 12.68112332 136.037229 0 0 JPIJQSOTBSSVTP-PWNYCUMCSA-N HMDB00613 Tetrahydropteridine 8.864401415 136.0750004 C05650 0 IDAICLIJTRXNER-UHFFFAOYSA-N HMDB01216 4-Nitroaniline 7.564243368 138.042938 C02126 0 TYMLOMAKGOJONV-UHFFFAOYSA-N 0 3,4-dihydroxybenzylamine 7.796222221 139.0633303 0 0 YFMPSMITLLBENU-UHFFFAOYSA-O HMDB12153 Sulfoacetate 18.66000014 139.9779704 C14179 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N 0 Ethanolamine phosphate 15.49883466 141.0191384 C00346 0 SUHOOTKUPISOBE-UHFFFAOYSA-N HMDB00224 L-Hypoglycin 12.73905124 141.0790206 C08287 0 OOJZCXFXPZGUBJ-WDSKDSINSA-N 0 Vinylacetylglycine 7.573492314 143.0582154 0 0 MGICTTHNDAIMFI-UHFFFAOYSA-N HMDB00894 Methylitaconate 7.472657776 144.0422551 C02295 0 IZFHMLDRUVYBGK-UHFFFAOYSA-N 0 FA oxo(7:0) 7.455244412 144.0786201 0 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N 0 FA (8:0) octanoic acid 4.142496643 144.1150126 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 [FA (8:0)] octanoic acid 7.346355557 144.1150132 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 2-Oxoglutaramate 8.691690979 145.0374694 C00940 0 COJBGNAUUSNXHX-UHFFFAOYSA-N HMDB01552 4-Oxoglutaramate 10.72750332 145.0375504 C05572 0 UGKYJAWJZICPEX-UHFFFAOYSA-N 0 6-Amino-2-oxohexanoate 7.479976637 145.073851 C03239 0 GWENQMVPLJAMAE-UHFFFAOYSA-N HMDB12151 3-Dehydroxycarnitine 9.220641666 145.1102889 C05543 0 JHPNVNIEXXLNTR-UHFFFAOYSA-N HMDB06831 2-Oxoglutarate 15.92678012 146.021501 C00026 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N HMDB00208 (S)-2-Aceto-2-hydroxybutanoate 7.471017727 146.0579775 C06006 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N HMDB06900 3-Hydroxyisoheptanoicacid 7.462385559 146.0942979 0 LMFA01050395 SCAWECGFPWPHAR-UHFFFAOYSA-N HMDB02207 FA hydroxy(7:0) 4.482395562 146.0943036 0 LMFA01050016 RGMMREBHCYXQMA-UHFFFAOYSA-N 0 O-Acetyl-L-serine 10.69444878 147.0531582 C00979 0 VZXPDPZARILFQX-BYPYZUCNSA-N HMDB03011 N-hydroxyisoleucine 8.418966675 147.0894839 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-M 0 D-Xylonolactone 15.43312554 148.0372014 C02266 0 XXBSUZSONOQQGK-FLRLBIABSA-N HMDB11676 (S,S)-Tartaric acid 17.66659993 150.0164497 C02107 0 FEWJPZIEWOKRBE-LWMBPPNESA-N 0 D-Ribose 12.42005439 150.0527997 C00121 0 HMFHBZSHGGEWLO-SOOFDHNKSA-N HMDB00283 L-Arabinose 12.01842326 150.0528596 C00259 0 SRBFZHDQGSBBOR-HWQSCIPKSA-N HMDB00646 Dipropyl disulfide 8.189585916 150.0539823 C08373 0 ALVPFGSHPUPROW-UHFFFAOYSA-N 0 Phenylpropanoate 4.529872267 150.0680584 C05629 0 XMIIGOLPHOKFCH-UHFFFAOYSA-N HMDB00764 Xanthine 11.33808777 152.0334028 C00385 0 LRFVTYWOQMYALW-UHFFFAOYSA-N HMDB00292 3,4-Dihydroxyphenylacetaldehyde 7.456265598 152.0473113 C04043 0 IADQVXRMSNIUEL-UHFFFAOYSA-N HMDB03791 Xylitol 12.72988812 152.0684718 C00379 0 HEBKCHPVOIAQTA-SCDXWVJYSA-N HMDB02917 3-Isopropylcatechol 3.939589979 152.0836342 C01014 0 XLZHGKDRKSKCAU-UHFFFAOYSA-N 0 3-sulfopropanoate 16.96351115 153.9936049 0 0 0 0 Glycerol 1,2-cyclic phosphate 13.08530697 154.0030495 C03947 0 PXLGNXWMKNZOAA-UHFFFAOYSA-N 0 Propanoyl phosphate 13.82128745 154.0031033 C02876 0 FMNMEQSRDWIBFO-UHFFFAOYSA-N 0 Hydroxyacetone phosphate 11.87088343 154.0031311 C03505 0 YUDNQQJOVFPCTF-UHFFFAOYSA-N 0 Imidazol-5-yl-pyruvate 11.68500339 154.0380743 C03277 0 JEJNWEREQWMOHB-UHFFFAOYSA-N 0 N-Methylethanolamine phosphate 14.69448759 155.0347912 C01210 0 HZDCAHRLLXEQFY-UHFFFAOYSA-N 0 D-Histidine 15.1658766 155.0694407 C06419 0 HNDVDQJCIGZPNO-RXMQYKEDSA-N 0 3-(Pyrazol-1-yl)-L-alanine 12.58718011 155.0695997 C01162 0 PIGOPELHGLPKLL-YFKPBYRVSA-N 0 Arecoline 7.340262214 155.0946257 C10129 0 HJJPJSXJAXAIPN-UHFFFAOYSA-N 0 Orotate 10.47026539 156.0171623 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 4-Imidazolone-5-propanoate 8.370948622 156.0534871 C03680 0 HEXMLHKQVUFYME-UHFFFAOYSA-N HMDB01014 [FA oxo(8:1)] 5-oxo-7-octenoic acid 4.433771091 156.0786576 0 LMFA01060165 HWLHBDCASWFKNP-UHFFFAOYSA-N 0 (S)(+)-Allantoin 14.1433236 158.0438744 C02350 0 POJWUDADGALRAB-SFOWXEAESA-N 0 (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 10.78569221 158.0579346 C04670 0 BYPXGAVDTZXOLE-WHFBIAKZSA-N 0 2-Isopropylmaleate 7.456223314 158.058012 C02631 0 NJMGRJLQRLFQQX-HYXAFXHYSA-N HMDB12241 FA oxo(8:0) oxo-octanoic acid 4.546473321 158.09427 0 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N HMDB13211 FA methyl(8:0) 3.969506683 158.130618 0 LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N 0 beta-Alanopine 7.924048751 159.053193 C02207 0 OAWHMSFCLIYBHE-SCSAIBSYSA-N 0 5-Acetamidopentanoate 7.460341119 159.0895251 C03087 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N HMDB12175 Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one 4.555813361 160.0735991 0 LMFA07040007 AAMXRZJYSRMQQF-UHFFFAOYSA-N 0 D-Alanyl-D-alanine 11.84306993 160.0847347 C00993 0 DEFJQIDDEAULHB-SYPWQXSBSA-N HMDB03459 FA hydroxy(8:0) hydroxy-octanoic acid 7.452205539 160.109895 0 LMFA01050020 JKRDADVRIYVCCY-UHFFFAOYSA-N HMDB00711 Ethyl (R)-3-hydroxyhexanoate 4.565130039 160.109926 C03864 0 LYRIITRHDCNUHV-SSDOTTSWSA-N 0 O-Acetyl-L-homoserine 9.472284478 161.0687523 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 L-2-Aminoadipate 15.36312215 161.068804 C00956 LMFA01170098 OYIFNHCXNCRBQI-BYPYZUCNSA-N HMDB00510 3-Ethylmalate 13.36646227 162.0527993 C01989 0 JUCRENBZZQKFGK-UHFFFAOYSA-N 0 Jasmone 3.971561093 164.1201015 C08490 LMFA02020009 XMLSXPIVAXONDL-PLNGDYQASA-N 0 Phthalate 13.51509223 166.0265571 C01606 0 XNGIFLGASWRNHJ-UHFFFAOYSA-N HMDB02107 4-Hydroxyphenylglyoxylate 16.71870341 166.0265887 C03590 0 KXFJZKUFXHWWAJ-UHFFFAOYSA-N 0 D-Xylonate 13.76372789 166.0475966 C00502 0 QXKAIJAYHKCRRA-RUVKFHFMSA-M 0 hexanesulfonate 4.358582187 166.0663771 0 0 0 0 3-deoxy-D-galactose 10.93684582 166.0841339 0 0 RUIACMUVCHMOMF-HSUXUTPPSA-N 0 10-oxogeranial 4.07264779 166.0992754 C17622 0 GRHWFPUCRVCMRY-TXFIJWAUSA-N 0 Pyridine-2,3-dicarboxylate 15.57423456 167.0219366 C03722 0 GJAWHXHKYYXBSV-UHFFFAOYSA-N HMDB00232 3-Phosphonopyruvate 12.91971047 167.9823625 C02798 0 CHDDAVCOAOFSLD-UHFFFAOYSA-N 0 Phosphoenolpyruvate 17.96445254 167.9823931 C00074 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N HMDB00263 Zoxazolamine 7.487538995 168.0092792 C13841 0 YGCODSQDUUUKIV-UHFFFAOYSA-N 0 Urate 13.24768931 168.0281607 C00366 0 LEHOTFFKMJEONL-UHFFFAOYSA-N HMDB00289 Phosphodimethylethanolamine 14.55709766 169.050325 C13482 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N 0 (S)-2-O-Sulfolactate 17.99621134 169.9885656 C02914 0 CSRZVBCXQYEYKY-REOHCLBHSA-N 0 Glycerone phosphate 15.53212501 169.9980088 C00111 0 GNGACRATGGDKBX-UHFFFAOYSA-N HMDB01473 10-hydroxygeraniol 4.00795556 170.1306523 C17621 0 PREUOUJFXMCMSJ-TXFIJWAUSA-N 0 sn-glycerol-1-phosphate 13.9230422 172.0135395 C00623 0 AWUCVROLDVIAJX-VKHMYHEASA-N 0 sn-Glycerol 3-phosphate 14.93555115 172.0136521 C00093 0 AWUCVROLDVIAJX-GSVOUGTGSA-N HMDB00126 Hydantoin-5-propionate 15.46249864 172.0483577 C05565 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N HMDB01212 2-Octenedioicacid 10.91965983 172.0735427 0 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N HMDB00341 FA oxo(9:0) oxo-nonanoic acid 7.360725538 172.109939 0 LMFA01060022 SHDOPXQMNJDYDK-UHFFFAOYSA-N 0 9-Oxononanoic acid 4.40387441 172.1099408 C16322 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N 0 p-Menthane-3,8-diol 7.345319994 172.1462831 C02904 LMPR0102090063 LMXFTMYMHGYJEI-IWSPIJDZSA-N 0 Decanoic acid 3.87477556 172.1462983 C01571 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N HMDB00511 Hexanoylglycine 4.566160007 173.1053103 0 0 UPCKIPHSXMXJOX-UHFFFAOYSA-N HMDB00701 Phenol sulfate 5.028443019 173.9986274 C02180 0 CTYRPMDGLDAWRQ-UHFFFAOYSA-N 0 trans-Aconitate 15.56452175 174.0161232 C02341 0 GTZCVFVGUGFEME-HNQUOIGGSA-N HMDB00958 cis-Aconitate 18.45021091 174.0163659 C00417 0 GTZCVFVGUGFEME-IWQZZHSRSA-N HMDB00072 (2S)-2-Isopropyl-3-oxosuccinate 7.469525553 174.0527954 C04236 0 HIIZAGQWABAMRR-BYPYZUCNSA-N HMDB12149 formyl-isoglutamine 10.34487036 174.0640675 C16674 0 WLTXUKAQFBTJKS-UHFFFAOYSA-N 0 Ethyladipicacid 10.54809435 174.0891379 0 LMFA01170104 FANBESOFXBDQSH-UHFFFAOYSA-N HMDB02023 Dimethyl adipate 4.570285611 174.089165 C14570 0 UDSFAEKRVUSQDD-UHFFFAOYSA-N 0 Suberic acid 7.375023397 174.0891655 C08278 LMFA01170001 TYFQFVWCELRYAO-UHFFFAOYSA-N HMDB00893 N-Acetylornithine 13.06194372 174.1004228 C00437 0 JRLGPAXAGHMNOL-LURJTMIESA-N HMDB03357 [FA hydroxy(9:0)] 3-hydroxy-nonanoic acid 7.398354424 174.1254632 0 LMFA01050025 XBUXARJOYUQNTC-UHFFFAOYSA-N 0 [FA hydroxy(9:0)] 2-hydroxy-nonanoic acid 4.526977726 174.1255149 0 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N 0 FA hydroxy(9:0) hydroxy-nonanoic acid 4.152362213 174.1255172 0 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N 0 N-Acetyl-L-aspartate 14.86257331 175.0479628 C01042 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N HMDB00812 N-Acetylindoxyl 9.619262356 175.0632477 C02298 0 NNJXIAOPPYUVAX-UHFFFAOYSA-N 0 Ascorbate 14.55463569 176.0321614 C00072 0 CIWBSHSKHKDKBQ-JLAZNSOCSA-N HMDB00044 N-Carbamoyl-L-aspartate 17.05679177 176.0432819 C00438 0 HLKXYZVTANABHZ-REOHCLBHSA-N HMDB00828 Ala-Ser 12.66387363 176.079634 0 0 0 0 N5-formyl-N5-hydroxy-L-ornithine 13.43516405 176.0797326 0 0 0 0 D-Glucono-1,5-lactone 15.51246562 178.0477845 C00198 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N HMDB00150 4-oxo-4-(3-pyridyl)-butanoate 8.314027744 179.0581868 0 0 JGSUNMCABQUBOY-UHFFFAOYSA-M 0 Hippurate 7.454405551 179.0582454 C01586 0 QIAFMBKCNZACKA-UHFFFAOYSA-N HMDB11723 propiin 14.82000003 179.0613588 0 0 JZKMSAGUCSIIAH-UHFFFAOYSA-N 0 3-(4-Hydroxyphenyl)pyruvate 8.153884676 180.0422686 C01179 0 KKADPXVIOXHVKN-UHFFFAOYSA-N HMDB00707 D-Galactose 13.50157884 180.0633408 C00124 0 WQZGKKKJIJFFOK-SVZMEOIVSA-N HMDB00143 D-Glucose 16.97427341 180.0633831 C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 3-(4-Hydroxyphenyl)lactate 9.187224906 182.0578949 C03672 0 JVGVDSSUAVXRDY-UHFFFAOYSA-N HMDB00755 [PR] Iridotrial 4.131574419 182.0942631 C06070 LMPR0102070004 JHNAOPCUAVPDKQ-UHFFFAOYSA-N 0 Nalpha,Nalpha-Dimethyl-L-histidine 8.18442821 183.100834 C04259 0 IMOBSLOLPCWZKQ-ZETCQYMHSA-N 0 3-Phospho-D-glycerate 17.15695234 185.9928151 C00197 0 OSJPPGNTCRNQQC-UWTATZPHSA-N HMDB00807 (S)-AMPA 9.743134484 186.0640076 C13672 0 UUDAMDVQRQNNHZ-YFKPBYRVSA-N 0 7,8-diketopelargonate 4.527834405 186.0891642 0 0 LUCODFUPVSYZRC-UHFFFAOYSA-N 0 FA oxo(10:0) 4.271281111 186.125584 0 LMFA01060028 YXTHWTPUTHTODU-UHFFFAOYSA-N HMDB10724 [FA (11:0)] undecanoic acid 3.832535587 186.1619645 0 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N HMDB00947 8-Amino-7-oxononanoate 7.465409953 187.1208201 C01092 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N 0 2-oxosuberate 7.463468967 188.0686066 C16589 0 HAGOOZVJLSSXGZ-UHFFFAOYSA-N 0 Azelaic acid 10.83955661 188.1047665 C08261 LMFA01170054 BDJRBEYXGGNYIS-UHFFFAOYSA-N HMDB00784 FA hydroxy(10:0) 4.455534431 188.141205 0 LMFA01050029 GHPVDCPCKSNJDR-UHFFFAOYSA-N 0 N-Acetyl-L-glutamate 14.26361003 189.0636855 C00624 0 RFMMMVDNIPUKGG-YFKPBYRVSA-N HMDB01138 3-Dehydroquinate 11.10217882 190.0476883 C00944 0 WVMWZWGZRAXUBK-SYTVJDICSA-N HMDB12710 N-Carbamyl-L-glutamate 16.90790873 190.058976 C05829 0 LCQLHJZYVOQKHU-VKHMYHEASA-N 0 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate 13.06668559 190.0841243 C04546 0 RILHUWWTCSDPAN-PHDIDXHHSA-N 0 Thr-Ala 13.9477389 190.0952755 0 0 VPZKQTYZIVOJDV-VPENINKCSA-N 0 N5-acetyl-N5-hydroxy-L-ornithine 11.9736318 190.0953446 0 0 0 0 a Cysteine adduct 9.066865285 191.0253135 0 0 0 0 N-Acetylmethionine 7.454405551 191.0616538 C02712 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N HMDB11745 Citrate 18.6339445 192.0270394 C00158 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB00094 5-Dehydro-4-deoxy-D-glucarate 20.29320001 192.0271041 C00679 0 QUURPCHWPQNNGL-ZAFYKAAXSA-N 0 Quinate 13.35879211 192.0633828 C00296 0 AAWZDTNXLSGCEK-WYWMIBKRSA-N HMDB03072 Oxoamide 7.585716629 192.0898831 0 0 WOOSCPWOYYLIHS-UHFFFAOYSA-N HMDB01004 Thymyl acetate 4.231263326 192.1150338 C09909 0 WFMIUXMJJBBOGJ-UHFFFAOYSA-N 0 Ferulate 7.316647814 194.0578322 C01494 0 KSEBMYQBYZTDHS-HWKANZROSA-N HMDB00954 5-Hydroxyconiferaldehyde 4.529854431 194.0581426 C12204 0 IEHPLRVWOHZKCS-NSCUHMNNSA-N 0 1-O-Methyl-myo-inositol 13.33015015 194.0790174 C03659 0 DSCFFEYYQKSRSV-AGZHHQKVSA-N 0 Oxidized Latia luciferin 3.750984463 194.1668623 C03527 0 QJJDNZGPQDGNDX-UHFFFAOYSA-N 0 1-thio-β-D-glucose 18.62632156 196.0402033 0 0 0 0 D-Gluconic acid 14.35935567 196.0581847 C00257 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N HMDB00625 Tauropine 9.27612915 197.0357534 C01616 0 VHYQDLYSULDZSO-SCSAIBSYSA-N 0 1-(3,4-dimethoxylphenyl)ethane-1,2-diol 4.284796668 198.0893031 C16644 0 KFMXFWBXSCYUCM-UHFFFAOYSA-N 0 FA (12:1) dodecenoic acid 3.858766666 198.161929 0 LMFA01030037 PAWGRNGPMLVJQH-ZHACJKMWSA-N HMDB10729 gamma-Glutamyl-beta-aminopropiononitrile 10.66664717 199.0957731 C06114 0 VQPVVWAFTIFKDD-LURJTMIESA-N 0 D-Erythrose 4-phosphate 12.92740546 200.0085376 C00279 0 NGHMDNPXVRFFGS-UHFFFAOYSA-N HMDB01321 FA dioxo(10:0) 4.27741667 200.104865 0 LMFA01060079 AEVOBXGBFZDZTC-UHFFFAOYSA-N 0 [FA hydroxy(11:1)] undecenoic acid 4.041198883 200.1412972 0 LMFA01050164 NOAFRVYUFCNMLG-UHFFFAOYSA-N 0 [FA methyl(11:0)] 10-methyl-undecanoic acid 7.345354445 200.1775451 0 LMFA01020004 QJRRBVNPIKYRQJ-UHFFFAOYSA-N 0 Dodecanoic acid 3.769073334 200.1775656 C02679 LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N HMDB00638 S-Sulfo-L-cysteine 17.63734585 200.9766403 C05824 0 NOKPBJYHPHHWAN-REOHCLBHSA-N HMDB00731 Capryloylglycine 7.454222209 201.1364971 0 0 SAVLIIGUQOSOEP-UHFFFAOYSA-N HMDB00832 Diethyl 2-methyl-3-oxosuccinate 7.460341085 202.0842681 C04067 0 OQOCQBJWOCRPQY-UHFFFAOYSA-N 0 [FA (10:0/2:0)] Decanedioic acid 4.375801103 202.1204577 C08277 LMFA01170006 CXMXRPHRNRROMY-UHFFFAOYSA-N HMDB00792 L-beta-aspartyl-L-alanine 15.56175007 204.0745376 0 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N HMDB11162 N6-Acetyl-N6-hydroxy-L-lysine 9.776644389 204.1110379 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 Homoisocitrate 17.28564279 206.0425951 C05662 0 OEJZZCGRGVFWHK-WVZVXSGGSA-N 0 2-Methylcitrate 17.78729757 206.0427015 C02225 0 YNOXCRMFGMSKIJ-WVBDSBKLSA-N HMDB00379 Cantleyine 4.563990317 207.0896718 C09933 0 MJGLQDXKEOEIFB-LDWIPMOCSA-N 0 4-Heptyloxyphenol 3.893934445 208.1462618 C14236 0 HZBABTUFXQLADL-UHFFFAOYSA-N 0 D-Glucarate 17.36889271 210.0375897 C00818 0 DSLZVSRJTYRBFB-LLEIAEIESA-L 0 5-Hydroxyferulate 7.458020201 210.0527882 C05619 0 YFXWTVLDSKSYLW-NSCUHMNNSA-N 0 Vanilpyruvicacid 4.583701104 210.0528301 0 0 YGQHQTMRZPHIBB-UHFFFAOYSA-N HMDB11714 P-DPD 13.37916523 212.008569 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-L 0 FA oxo(12:1) 3.947337799 212.1412655 C16309 LMFA01060093 INMKWUNQKOWGEZ-VQHVLOKHSA-N 0 (S)-ACPA 15.03571947 214.0591117 C13673 0 JDNMYUBSFDGCSX-YFKPBYRVSA-N 0 Pyrimidine nucleoside 7.460179412 214.0953194 C03169 0 UAGYHIZGHDGMCY-FNCVBFRFSA-N 0 3-Oxododecanoic acid 3.966501126 214.1569886 C02367 LMFA01060091 DZHSPYMHDVROSM-UHFFFAOYSA-N HMDB10727 FA methyl(12:0) dodecanoic acid 3.742874434 214.1932729 0 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N 0 sn-glycero-3-Phosphoethanolamine 15.34854402 215.0558625 C01233 0 JZNWSCPGTDBMEW-RXMQYKEDSA-N HMDB00114 N-Nonanoylglycine 4.538172167 215.1521484 0 0 0 HMDB13279 2-C-Methyl-D-erythritol 4-phosphate 14.31385469 216.040028 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 8.487152608 216.0746083 0 0 IXTGTEFAVXEHRV-HRJJCQLASA-N 0 [FA (11:0/2:0)] Undecanedioic acid 8.577944505 216.1360514 0 LMFA01170007 LWBHHRRTOZQPDM-UHFFFAOYSA-N HMDB00888 FA hydroxy(12:0) dodecanoic acid 4.067502221 216.1725968 0 LMFA01050036 YDZIJQXINJLRLL-UHFFFAOYSA-N 0 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 20.3331665 217.0585736 C04690 0 BHXUWJPOOLFBAP-DJWKRKHSSA-N 0 Ala-Ala-Gly 12.45511431 217.1061074 0 0 0 0 p-Chlorobenzhydrol 4.495777757 218.0497605 C14672 0 AJYOOHCNOXWTKJ-UHFFFAOYSA-N 0 Ile-Ser 8.245645251 218.1263693 0 0 0 0 N-Acetyl-D-mannosaminolactone 13.99906079 219.0741548 C03776 0 NELQYZRSPDCGRQ-XZBKPIIZSA-N 0 S-(3-oxo-3-carboxy-n-propyl)cysteine 13.92993054 221.035928 0 0 MXVUEJUCBIAFCN-UHFFFAOYSA-N HMDB02135 L-Histidinol phosphate 14.25468336 221.056501 C01100 0 CWNDERHTHMWBSI-YFKPBYRVSA-N 0 Apiole 4.098854438 222.089196 C10429 0 QQRSPHJOOXUALR-UHFFFAOYSA-N 0 Dillapiole 7.347466702 222.0892115 C10449 0 LIKYNOPXHGPMIH-UHFFFAOYSA-N 0 Dehydrovomifoliol 4.161881104 222.1256 C02533 LMPR0103050009 JJRYPZMXNLLZFH-URWSZGRFSA-N 0 Rishitin 3.792246653 222.1620622 C09715 0 XSCYYIVXGBKTOC-GZZJDILISA-N 0 N-acetyl -D- glucosaminitol 12.68998049 223.1054893 0 0 DWAICOVNOFPYLS-LXGUWJNJSA-N 0 [FA] Methyl jasmonate 3.926231113 224.1412566 C11512 LMFA02020010 GEWDNTWNSAZUDX-WQMVXFAESA-N 0 2-(sulfomethyl)thiazolidine-4-carboxylate 15.54740272 226.9923634 0 0 HYGZRLVEUKTESI-WUCPZUCCSA-L 0 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 8.892389865 228.0997313 0 LMFA05000013 WWAQOPQUSWZTHG-SHEFQFEDSA-N 0 (-)-12-hydroxy-9,10-dihydrojasmonic acid 7.399106649 228.1362949 0 LMFA02020015 SXFKEAKOXUOQGN-NXEZZACHSA-N 0 2-6-10-Trimethylundecanoicacid 7.345285509 228.2088752 0 LMFA01020285 QFIWFUDXERFOIY-UHFFFAOYSA-N HMDB02221 Tetradecanoic acid 3.697631107 228.2088889 C06424 LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N HMDB00806 N-Decanoylglycine 4.44214447 229.1676714 0 0 0 HMDB13267 D-Ribose 5-phosphate 15.57875409 230.0192313 C00117 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N HMDB01548 Diisopropyl adipate 7.519415521 230.1517284 C14523 0 ZDQWESQEGGJUCH-UHFFFAOYSA-N 0 Dodecanedioic acid 4.580581156 230.1518408 C02678 LMFA01170009 TVIDDXQYHWJXFK-UHFFFAOYSA-N HMDB00623 L-beta-aspartyl-L-threonine 15.55836114 234.0850907 0 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N HMDB11169 3-Dimethylallyl-4-hydroxymandelic acid 4.442075534 236.1047801 C12457 0 VBHJEUYYPUPECH-UHFFFAOYSA-N 0 FA oxo(14:1) cyclopentanebutanoic acid 3.938242238 238.1567438 0 LMFA02010010 LVQJNKFFJNUFNY-OPVGQWETSA-N 0 Trimetaphosphate 21.77172214 239.8988827 C02466 0 AZSFNUJOCKMOGB-UHFFFAOYSA-N 0 L-Cystine 15.75121672 240.0238952 C00491 0 LEVWYRKDKASIDU-UHFFFAOYSA-N HMDB00192 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 4.150946655 240.0999761 0 LMFA01150004 WMCQWXZMVIETAO-UHFFFAOYSA-N 0 FA methyl(14:0) 3.667446679 242.2246559 C16665 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N 0 N-Undecanoylglycine 4.250722232 243.1834036 0 0 0 HMDB13286 L-Fucose 1-phosphate 13.52251129 244.0345624 C02985 0 PTVXQARCLQPGIR-SXUWKVJYSA-N HMDB01265 Pseudouridine 11.72722058 244.0694993 C02067 0 PTJWIQPHWPFNBW-GBNDHIKLSA-N HMDB00767 FA methyl(14:0) dodecanedioic acid 7.46135888 244.1673678 0 LMFA01170010 WQASHJMJHNWVAP-UHFFFAOYSA-N 0 [FA (13:0/2:0)] Tridecanedioic acid 4.574392259 244.1674242 0 LMFA01170014 DXNCZXXFRKPEPY-UHFFFAOYSA-N HMDB02327 N-(6-Aminohexanoyl)-6-aminohexanoate 4.472298516 244.1783738 C01255 LMFA00000009 IWENLYKHSZCPRD-UHFFFAOYSA-N 0 dihydrocamalexate 10.83481394 246.046112 0 0 GTTVJFCVXYCPHB-UHFFFAOYSA-M 0 Glycerophosphoglycerol 13.05683899 246.0503305 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0 5-6-Dihydrouridine 9.832509698 246.0850925 0 0 ZPTBLXKRQACLCR-XVFCMESISA-N HMDB00497 3-Hydroxydodecanedioicacid 4.293950009 246.1468219 0 LMFA01170089 FYVQCLGZFXHEGL-UHFFFAOYSA-N HMDB00413 Norepinephrinesulfate 7.529031881 249.0307218 0 0 CVJMZWLHUCMEKO-ZETCQYMHSA-N HMDB02062 Xanthoxin 3.797303297 250.1568244 C13453 0 ZTALKMXOHWQNIA-TVBSHJCBSA-N 0 N-Acetylvanilalanine 8.02206387 253.0949628 0 0 UKDKTHYZLXZOSS-UHFFFAOYSA-N HMDB11716 5-L-Glutamyl-taurine 15.59208043 254.057188 C05844 0 WGXUDTHMEITUBO-YFKPBYRVSA-N HMDB04195 FA(16:1) 3.646265547 254.2247639 C08362 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N HMDB03229 Phenylgalactoside 7.926905551 256.0950708 C02578 0 NEZJDVYDSZTRFS-YBXAARCKSA-N 0 Hexadecanoic acid 3.646309984 256.2400695 C00249 LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N HMDB00220 Ribothymidine 7.460763889 258.0850976 0 0 DWRXFEITVBNRMK-JXOAFFINSA-N HMDB00884 FA methyl(15:0) tridecanedioic acid 4.541254408 258.183155 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N 0 glycerophosphoserine 15.31977921 259.045617 0 0 ZWZWYGMENQVNFU-AKGZTFGVSA-N 0 S-Methyl-5-thio-D-ribose 1-phosphate 12.12406029 260.0119193 C04188 0 JTFITTQBRJDSTL-KVTDHHQDSA-N HMDB00963 D-Fructose 6-phosphate 16.13277503 260.0296498 C00085 0 BGWGXPAPYGQALX-VRPWFDPXSA-N HMDB00124 D-Glucose 6-phosphate 16.89930936 260.0297482 C00092 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N HMDB01401 d-biotin d-sulfoxide 7.445537525 260.0828268 0 0 KCSKCIQYNAOBNQ-YBSFLMRUSA-M 0 L-gamma-glutamyl-L-isoleucine 10.83215001 260.1371157 0 0 SNCKGJWJABDZHI-UHFFFAOYSA-N HMDB11170 L-gamma-glutamyl-L-leucine 11.1704695 260.1371746 0 0 MYFMARDICOWMQP-UHFFFAOYSA-N HMDB11171 Lys-Asn 14.62745277 260.1483579 0 0 0 0 Gammaglutamylornithine 16.86565272 261.1324928 0 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N HMDB02248 Zinnimidine 7.320602247 261.1365447 C10626 0 DSOITGJEUKHAJN-UHFFFAOYSA-N 0 Amaralin 3.989683363 264.1365662 C09291 LMPR0103420002 XPNBRTWIMIGGMT-MIPSWGQUSA-N 0 sodium dodecyl sulfate 3.549612223 266.1550333 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-M 0 2(alpha-D-Mannosyl)-D-glycerate 14.96888448 268.0794484 C11544 0 DDXCFDOPXBPUJC-SAYMMRJXSA-N 0 3-Deoxy-D-glycero-D-galacto-2-nonulosonicacid 13.69011671 268.0796079 0 0 FQHUAUMYHAJTDH-IMSDGWMTSA-N HMDB00425 FA methyl(16:1) 3.665447778 268.240225 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N 0 FA oxo(16:0) 3.715785573 270.219333 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N 0 FA (17:0) 3.626145545 270.2557645 0 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N HMDB02259 FA methyl(16:0)] tetradecanedioic acid 4.420298886 272.1988477 0 LMFA01170019 HTLFNPZXCRJHSI-UHFFFAOYSA-N 0 FA hydroxy(16:0)] hexadecanoic acid 3.749049971 272.2349854 0 LMFA01050047 JGHSBPIZNUXPLA-UHFFFAOYSA-N 0 6-Phospho-D-gluconate 17.93166673 276.025064 C00345 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N HMDB01316 Glu-Met 12.11449712 278.0936092 0 0 SXGAGTVDWKQYCX-BQBZGAKWSA-N 0 1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose 4.587844442 278.1003297 0 LMFA13010041 SQRUWMQAWMLKPR-RUHQBUNJSA-N 0 Tuliposide A 7.464398872 278.10035 C08561 0 SQRUWMQAWMLKPR-DZEUPHNYSA-N 0 [6]-Paradol 3.710728895 278.1880681 C10482 0 CZNLTCTYLMYLHL-UHFFFAOYSA-N 0 Phe-Asn 7.687859726 279.1218264 0 0 0 0 8-Oxocoformycin 7.846343019 282.0960072 C02243 0 PICFAMQFTUCMDC-PNHWDRBUSA-N 0 [FA (18:1)] 9Z-octadecenoic acid 3.611087782 282.2559233 C00712 LMFA01030002 ZQPPMHVWECSIRJ-KTKRTIGZSA-N HMDB00207 Guanosine 12.29776953 283.0918731 C00387 0 NYHBQMYGNKIUIF-UUOKFMHZSA-N HMDB00133 Octadecanoic acid 3.605065545 284.2713382 C01530 LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N HMDB00827 Orotidine 12.81699583 288.0593568 0 0 FKCRAVPPBFWEJD-XVFCMESISA-N HMDB00788 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin 11.32172879 289.102331 C05253 0 KQZRTOGFDRQBSR-UHFFFAOYSA-N HMDB12144 Ile-Ala-Ser 11.00613892 289.1637614 0 0 0 0 D-Sedoheptulose 7-phosphate 16.24979316 290.0403598 C05382 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N 0 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid 12.84061254 291.0952177 C04580 0 JINJZWSZQKHCIP-IUSKBOIHSA-N 0 2,7-Anhydro-alpha-N-acetylneuraminic acid 13.47935545 291.0954165 C04521 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N 0 Phytuberin 3.725827789 294.1831079 C09709 0 YARAJYKHRCCDLG-XLNGHYISSA-N 0 Embelin 7.295436707 294.1832307 C10342 0 IRSFLDGTOHBADP-UHFFFAOYSA-N 0 Aminoimidazole ribotide 16.22900136 295.0570316 C03373 0 PDACUKOKVHBVHJ-XVFCMESISA-N HMDB01235 dehypoxanthine futalosine 13.92221256 296.0899649 C17010 0 XWPBBHHZDYSYMS-ZXRVKKJVSA-N 0 Tetranor-PGE1 3.776147766 298.1776137 0 LMFA03010211 FPTFFTMXBKQFKC-JZKKULJYSA-N 0 FA oxo(18:0) 3.653366682 298.2508209 0 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N HMDB10736 FA methyl(18:0) 3.569729987 298.2869787 0 LMFA01020015 BEOUGZFCUMNGOU-UHFFFAOYSA-N HMDB04085 Cinnavalininate 15.32990129 300.0383824 C05640 0 FSBKJYLVDRVPTK-UHFFFAOYSA-N HMDB04078 4-(beta-D-Glucosyloxy)benzoate 10.5469242 300.0843044 C03993 0 XSSDYIMYZONMBL-BZNQNGANSA-N 0 Tetranor-PGF1alpha 3.834565531 300.1936513 0 LMFA03010213 NPXVWXIFJJRRLX-BFBQWKKPSA-N 0 [PR] Tretinoin/All-Trans Retinoic Acid 3.774120009 300.2087484 C00777 LMPR01090019 SHGAZHPCJJPHSC-YCNIQYBTSA-N HMDB01852 FA hydroxy(18:0) 3.676480018 300.2663427 0 LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N 0 N-Acetyl-D-glucosamine 6-phosphate 14.79080819 301.0562608 C00357 0 BRGMHAYQAZFZDJ-RTRLPJTCSA-N HMDB01062 PIPES 14.77815559 302.0605061 0 0 IHPYMWDTONKSCO-UHFFFAOYSA-N 0 Retinyl ester 3.804299995 302.2246631 C02075 0 WWDMJSSVVPXVSV-YCNIQYBTSA-N HMDB03598 N-Acetyl-aspartyl-glutamate 17.06465302 304.0906916 C12270 0 OPVPGKGADVGKTG-UHFFFAOYSA-N HMDB01067 FA (20:4) 3.822490014 304.2405045 C00219 LMFA01030001 YZXBAPSDXZZRGB-DOFZRALJSA-N HMDB01043 2',3'-Cyclic CMP 12.65455975 305.0412889 C02354 0 NMPZCCZXCOMSDQ-XVFCMESISA-N 0 2',3'-Cyclic UMP 10.6880348 306.0253843 C02355 0 HWDMHJDYMFRXOX-XVFCMESISA-N HMDB11640 Arnicolide A 3.515188904 306.147318 C09299 0 NEIIKBWBBCJSQU-HESYKRBGSA-N 0 Glutathione 14.32500434 307.0836957 C00051 0 RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB00125 Inulicin 3.758042213 308.162393 C09483 0 QKVABRCMWRXFAF-HMTTWLPMSA-N 0 N-Acetylneuraminate 13.66679484 309.1060539 C00270 0 SQVRNKJHWKZAKO-LUWBGTNYSA-N HMDB00230 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one 8.432618205 310.1200351 C15051 0 FEMYLSRAIUUCNB-UHFFFAOYSA-N 0 Botrydial 3.770087789 310.1780831 C09622 LMPR0103640001 SJFIYVCSGNWVPJ-GKKOWQTJSA-N 0 [FA (18:2)] octadecadienoic acid 3.709677785 312.2302759 C04717 LMFA01040001 JDSRHVWSAMTSSN-IRQZEAMPSA-N HMDB03871 FA (20:0) 3.590852254 312.3028828 C06425 LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N HMDB02212 Dehydrophytosphingosine 4.092198799 315.2772462 0 LMSP01030002 CQKNELOTFUSOTP-HMTIOLNVSA-N 0 octulose 8-phosphate 16.65227915 320.0508009 0 0 0 0 beta-Citryl-L-glutamic acid 20.3331526 321.0696367 0 0 GAQNUGISBQJMKO-YFKPBYRVSA-N HMDB13220 2-amino-4-oxo-4-α-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6, 7,8-tetrahydroxypterin 14.95068803 321.0921882 0 0 0 0 N-((R)-Pantothenoyl)-L-cysteine 13.3068954 322.1204629 C04079 0 QSYCTARXWYLMOF-CBAPKCEASA-N HMDB06834 UMP 15.09157071 324.036228 C00105 0 DJJCXFVJDGTHFX-XVFCMESISA-N HMDB00288 [FA trihydroxy(2:0)] 9S,11R,15S-trihydroxy-2,3-dinor-5Z,13E-prostadienoic acid-cyclo[8S,12R] 3.725837775 326.2089799 C14794 LMFA03110010 IDKLJIUIJUVJNR-JSEKUSAISA-N 0 8-Epiiridodial glucoside 4.391865573 330.1674617 C11656 LMPR0102070025 UKWQRDBDDIGHEQ-XLOWEYQUSA-N 0 Carnosol 4.135868772 330.1826668 C09069 0 XUSYGBPHQBWGAD-PJSUUKDQSA-N HMDB02121 Met-Pro-Ser 14.80848626 333.1356496 0 0 0 0 sn-glycero-3-Phospho-1-inositol 16.0350064 334.066484 C01225 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N HMDB11649 6-Methoxytaxifolin 9.388675759 334.0693943 C09770 0 FDRYLJGFQYHFHZ-LSDHHAIUSA-N 0 N4-(Acetyl-beta-D-glucosaminyl)asparagine 15.56127235 335.1328216 C04540 0 YTTRPBWEMMPYSW-HRRFRDKFSA-N HMDB00489 Psoralidin 7.459469393 336.0992844 C10523 LMPK12090007 YABIJLLNNFURIJ-UHFFFAOYSA-N 0 5-Hydroxymethyldeoxycytidylate 11.32711529 337.0677342 C03997 0 BTIWPBKNTZFNRI-XLPZGREQSA-N 0 Shiromodiol diacetate 3.656396654 338.2097231 C09725 0 DRGFRBPYLMWXJS-RUQCQGRMSA-N 0 D-Fructose 1,6-bisphosphate 18.36268056 339.9959866 C00354 0 RNBGYGVWRKECFJ-VRPWFDPXSA-N HMDB01058 1,9S,11R,15S-tetrahydroxy-13E-prostaene 3.554448869 342.2764572 0 LMFA03010173 PZXLDAYOXMEITH-YYFRNVAQSA-N 0 Asn-Asn-Pro 12.75190457 343.1491384 0 0 0 0 Met-Thr-Pro 10.6880212 347.1520797 0 0 0 0 S-(Formylmethyl)glutathione 12.15247913 349.0944088 C14871 0 VKLQBAQSSOPXGF-YUMQZZPRSA-N 0 nonulose 9-phosphate 16.96650001 350.0612753 0 0 0 0 13,14-Dihydro-15-oxo-lipoxin A4 7.463343048 351.2172884 0 0 0 HMDB12564 8-(3,3-Dimethylallyl)-3-methylgalangin 8.493047032 352.1304542 C11578 0 OYPUUKBKGMMPPS-UHFFFAOYSA-N 0 [FA trihydroxy(20:4)] 5S,12R,20-trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid 3.86070109 352.2244786 C04853 LMFA03020018 PTJFJXLGRSTECQ-PSPARDEHSA-N 0 Glu-Cys-Cys 16.93733342 353.0715357 0 0 0 0 Phenolsulfonphthalein 7.434048716 354.0560383 C12600 0 BELBBZDIHDAJOR-UHFFFAOYSA-N 0 [FA (8:1/5:2/7:0)] 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 4.057461124 354.2045965 0 LMFA01040028 RMDWPORTSLRMPB-SDHWVOLWSA-N 0 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 7.431484773 356.0532701 0 LMPK12090048 POCRQIUFZUZJBZ-UHFFFAOYSA-N 0 Demethyltorosaflavone D 4.847265244 356.0533136 0 LMPK12110725 WDORQCNPRNPVNA-DUXPYHPUSA-N 0 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone 7.463451131 358.0687971 0 LMPK12050420 PFFOGGCBLWTCPM-UHFFFAOYSA-N 0 Dalpalatin 4.585689327 358.0688025 0 LMPK12050424 ZQPQGJMTUGTCFU-UHFFFAOYSA-N 0 Miroestrol 10.72032277 358.14104 C08831 0 RJKLDOLOCIQYFS-PRTISISMSA-N 0 Met-Thr-Asp 13.19469172 365.1256401 0 0 0 0 9S,15S-dihydroxy-11-oxo-15-methyl-5Z,13E-prostadienoic acid 3.609004449 366.2400861 0 LMFA03010050 CTXLUMAOXBULOZ-QEQARHSSSA-N 0 Prostaglandin G2 3.881841109 368.2194594 C05956 LMFA03010009 SGUKUZOVHSFKPH-YNNPMVKQSA-N HMDB03235 Tetracosanoic acid 3.467530026 368.3652283 C08320 LMFA01010024 QZZGJDVWLFXDLK-UHFFFAOYSA-N HMDB02003 Di(2-ethylhexyl) adipate 3.560661112 370.3081238 C14240 0 SAOKZLXYCUGLFA-UHFFFAOYSA-N 0 Pleuromutilin 3.634171109 378.2404455 C09169 0 ZRZNJUXESFHSIO-ZXVYJXQESA-N 0 (R)-S-Lactoylglutathione 12.52749015 379.1051258 C03451 0 VDYDCVUWILIYQF-CSMHCCOUSA-N HMDB01066 [SP] Sphing-4-enine-1-phosphate 7.456933297 379.2487096 C06124 LMSP01050001 DUYSYHSSBDVJSM-KRWOKUGFSA-N HMDB00277 Met-Val-His 12.88346651 385.1790065 0 0 0 0 glutathione-sulfite 19.65463126 387.0406559 0 0 WVRBCFLALSFRAF-UHFFFAOYSA-L 0 [Fv] Calomelanol D-1 8.554762129 388.1303888 0 LMPK12120495 AFAVBHVAMSRTSZ-UHFFFAOYSA-N 0 Ursodiol 7.353609992 392.2919508 C07880 LMST04010033 RUDATBOHQWOJDD-UZVSRGJWSA-N HMDB00946 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 4.272234429 392.2922586 C02528 LMST04010032 RUDATBOHQWOJDD-BSWAIDMHSA-N HMDB00518 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 3.8909444 396.250692 0 LMFA01040054 SGTSZTLPOBUMKG-CXQIITPCSA-N 0 nocardicin F 11.39711253 399.107441 C17354 0 NMMOYDKOFASOBV-ORWLQXDRSA-N 0 CDP 17.05695852 403.0181269 C00112 0 ZWIADYZPOWUWEW-XVFCMESISA-N HMDB01546 Cys-Lys-Gly-Pro 13.28969551 403.1895643 0 0 0 0 UDP 16.5973554 404.0020058 C00015 0 XCCTYIAWTASOJW-XVFCMESISA-N HMDB00295 Glu-Glu-Met 12.68605143 407.1360603 0 0 0 0 Nigakihemiacetal A 3.790366686 410.2300332 C08772 0 POGHHDUAPIJTLG-XWNOXRIFSA-N 0 dADP 14.0284111 411.0341979 C00206 0 DAEAPNUQQAICNR-RRKCRQDMSA-N HMDB01508 Ala-Met-Val-Pro 8.317206042 416.2093968 0 0 0 0 Xanthommatin 15.00047885 423.0700867 C01969 0 QLAHWTNCEYYDRR-UHFFFAOYSA-N 0 ADP 14.93005001 427.0291078 C00008 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N HMDB01341 dGDP 16.37469864 427.0293933 C00361 0 CIKGWCTVFSRMJU-KVQBGUIXSA-N HMDB00960 N-(1,3-dihydroxypropan-2-yl)-9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl amine 7.568139321 427.2933041 0 LMFA03010193 IRAOUIWKWHBHDC-GKUWGJHRSA-N 0 CMP-2-aminoethylphosphonate 14.99891671 430.0655759 C05673 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N 0 [PE(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 4.234190241 437.2903196 0 LMGP02070001 QYTPGOPLNFESQC-NUTQULCTSA-N HMDB11152 [PR trihydroxy(2:0)] (-)-8alpha,15-diacetoxy-4beta,9alpha,14beta-trihydroxy-3(16)-fusicoccene 3.792277764 438.2615238 0 LMPR0104350001 AMBIXBPMZZPLEH-RITQMIIASA-N 0 GDP 18.09076385 443.0243762 C00035 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N HMDB01201 CDP-ethanolamine 16.11591246 446.0602306 C00570 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N HMDB01564 Glycochenodeoxycholate 4.244404157 449.3143413 C05466 LMST05030008 GHCZAUBVMUEKKP-GYPHWSFCSA-N HMDB00637 Ala-Phe-Val-Asp 7.915713331 450.2109549 0 0 0 0 LysoPE(16:1) 4.305877813 451.2698819 0 LMGP02050010 DSOWUEHXZJUNID-WHXUGTBJSA-N HMDB11504 9S,15S-dihydroxy-11R,18-diacetoxy-5Z,13E-prostadienoic acid 3.802323337 454.2561331 0 LMFA03010098 RPLPBOQMXRLFMI-WWHNEAPVSA-N 0 FMN 11.18611959 456.1045479 C00061 0 FVTCRASFADXXNN-SCRDCRAPSA-N HMDB01520 Ala-Glu-Asn-Glu 11.93226207 461.1761643 0 0 0 0 Asn-Met-Cys-Pro 13.06520608 463.1565395 0 0 0 0 Asp-Cys-Cys-Gln 15.76162516 467.1140727 0 0 0 0 CDP-N-dimethylethanolamine 14.96964578 474.0909242 0 0 FOYCPAILIPEVBT-SSCYJYLSSA-M 0 LysoPE(18:1) 4.184431945 479.300705 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N 0 dTTP 16.07227359 481.9890449 C00459 0 NHVNXKFIZYSCEB-XLPZGREQSA-N HMDB01342 CTP 18.61052559 482.9843136 C00063 0 PCDQPRRSZKQHHS-XVFCMESISA-N HMDB00082 UTP 18.03208313 483.9682029 C00075 0 PGAVKCOVUIYSFO-XVFCMESISA-N HMDB00285 Glucosylgalactosylhydroxylysine 8.510670415 486.2069351 0 0 UTIRJVJBKWSIOX-SRMFCGEKSA-N HMDB00585 Asn-Met-Gln-Pro 8.634879783 488.2058424 0 0 0 0 dATP 15.60830977 491.0005267 C00131 0 SUYVUBYJARFZHO-RRKCRQDMSA-N HMDB01532 Asp-Thr-Cys-Tyr 12.10020151 500.1579506 0 0 0 0 LysoPE(0:0/20:4(5Z,8Z,11Z,14Z)) 7.281581726 501.284669 0 0 YWOCITMXHHTBAW-XSQXPFHXSA-N HMDB11487 LysoPE(20:4) 4.142411105 501.2854235 0 0 YWOCITMXHHTBAW-XSQXPFHXSA-N HMDB11487 ATP 16.45724325 506.9952817 C00002 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N HMDB00538 Cys-Lys-Met-His 13.84547729 517.2149535 0 0 0 0 GTP 19.89530572 522.9914739 C00044 0 XKMLYUALXHKNFT-UUOKFMHZSA-N HMDB01273 UDP-D-xylose 16.70415972 536.0453567 C00190 0 DQQDLYVHOTZLOR-WJCCNOJNSA-N HMDB01018 CoA-glutathione 17.00436113 536.0913202 C00920 0 JYKWMJBUIXNJOG-JHKACSFWSA-N 0 Gln-Leu-Lys-Tyr 15.86542894 550.3122553 0 0 0 0 JSTX-3 4.271255599 565.3583197 C13931 0 SJLRBGDPTALRDM-QFIPXVFZSA-N 0 UDP-glucose 16.4740765 566.0546545 C00029 0 HSCJRCZFDFQWRP-JZMIEXBBSA-N HMDB00286 Arg-Thr-Gln-Tyr 21.82103562 566.280503 0 0 0 0 His-Lys-Trp-Pro 23.60979156 566.2958152 0 0 0 0 GDP-4-dehydro-3,6-dideoxymannose 16.47642644 571.0712239 0 0 ACAXSHCRYZSKNE-FFJBUIDMSA-L 0 GDP-3,6-dideoxy-D-galactose 12.70171526 573.0865134 C05136 0 GRUFZTGABLSDFG-PHMHICHTSA-N 0 CDP-N-methyl-L-glucosamine 12.7017278 578.1031769 C06592 0 CIGMWJSHHWGAQO-PWQKZPJYSA-M 0 UDP-glucuronate 19.5241528 580.0339637 C00167 0 HDYANYHVCAPMJV-LXQIFKJMSA-N HMDB00935 His-Met-Phe-Phe 12.10382114 580.2473028 0 0 0 0 GDP-L-fucose 17.7214447 589.0820111 C00325 0 LQEBEXMHBLQMDB-JGQUBWHWSA-N HMDB01095 2-sinapoyloxy-3-butenylglucosinolate 17.72005598 595.1020377 0 0 0 0 [PI(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 3.906095865 598.3108767 0 LMGP06050005 UGDOFRYHDCDVHD-UCYWEKOQSA-N 0 GDP-mannose 18.3222502 605.0767085 C00096 0 MVMSCBBUIHUTGJ-GDJBGNAASA-N HMDB01163 UDP-N-acetyl-D-galactosamine 15.07500144 607.081009 C00203 LMSL01010002 LFTYTUAZOPRMMI-UHFFFAOYSA-N HMDB00304 Glutathione disulfide 17.22677409 612.1513856 C00127 0 YPZRWBKMTBYPTK-BJDJZHNGSA-N HMDB03337 CMP-N-acetylneuraminate 15.10312771 614.1476752 C00128 0 TXCIAUNLDRJGJZ-BILDWYJOSA-N HMDB01176 NADH 13.26011531 665.1240809 C00004 0 BOPGDPNILDQYTO-NNYOXOHSSA-N HMDB01487 Met-Trp-Trp-Trp 8.779614185 707.2891201 0 0 0 0 PG(32:1) 3.459360012 720.4933909 0 0 0 0 NADP+ 16.58317066 743.0755887 C00006 0 XJLXINKUBYWONI-NNYOXOHSSA-O HMDB00217 NADPH 17.36016659 745.0910624 C00005 0 ACFIXJIJDZMPPO-NNYOXOHSSA-N HMDB00221 PS(34:1) 3.424504111 761.5197609 0 0 QRWCPZZFGKGUHF-FQGNUJBYSA-N 0 (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate 17.63706665 763.1008766 C04899 0 SZKXTJUOKARGIY-VPHRTNKSSA-N 0 CoA 13.36804869 767.1151143 C00010 0 RGJOEKWQDUBAIZ-DRCCLKDXSA-N HMDB01423 PG(36:2) 3.317541673 774.5407608 0 0 CZVJBYZXTBYGJR-XAODMQRJSA-N 0 FAD 11.23751255 785.1573149 C00016 0 VWWQXMAJTJZDQX-UYBVJOGSSA-N HMDB01248 PS(36:2) 3.418058332 787.5351536 0 0 AGTPCXBHIGMTEU-NREGDSCDSA-N 0 Oligomycin B 7.489980934 804.5030054 C11312 0 QPRQJOHKNJIMGN-UXAQBZNTSA-N 0 PI(38:4) 3.410408338 886.5562431 0 0 KRTOMQDUKGRFDJ-MWZLTEOLSA-N 0