metabolite_name P_Aqm_1 P_Aqm_2 P_Aqm_3 P_Aqm_4 P_Atov_1 P_Atov_2 P_Atov_3 P_Atov_4 Blank_1 Blank_2 Blank_3 Blank_4 Blank_5 Blank_6 P_CQ_1 P_CQ_2 P_CQ_3 P_CQ_4 P_DHA_1 P_DHA_2 P_DHA_3 P_DHA_4 P_DMSO_2 P_DMSO_3 P_DMSO_4 P_DMSO_5 P_DMSO_6 P_DMSO_7 P_DMSO_8 P_JPC_1 P_JPC_2 P_JPC_3 P_LF_1 P_LF_2 P_LF_3 P_LF_4 P_MQ_1 P_MQ_2 P_MQ_4 P_PYN_1 P_PYN_2 P_PYN_3 P_PYN_4 QC_P_1 QC_P_2 QC_P_3 QC_P_4 QC_P_5 QC_P_6 P_TQ_1 P_TQ_2 P_TQ_3 P_TQ_4 4-Hydroxyphenylacetylglycine 0 311252 241532 410313 291502 398044 475419 746223 0 0 0 0 0 0 372839 391035 540538 270135 364069 224359 241712 269746 494703 546327 419070 278151 287811 262430 307329 256857 265170 534986 282486 627846 270243 222862 296932 337461 297123 215076 213672 213601 211787 588341 542887 571797 482944 440687 437560 279865 268320 256948 237827 4-Amino-4-deoxychorismate 49547 69232 77374 76868 97287 101738 84086 83440 0 0 0 0 0 0 73886 73736 83656 105946 77442 65503 81918 76097 93834 91393 79038 83610 93815 82960 86394 46271 58317 56101 66370 82340 62242 79899 58566 66084 74483 68020 58658 52703 68257 45828 103656 109338 118797 115350 112393 79757 74906 72144 66816 Orotidine 191839 266401 318581 254621 333620 383027 322270 273950 0 0 0 0 0 0 300019 308741 281000 328449 276238 241947 344285 306505 315197 321947 319309 287857 324475 341709 327019 195370 237366 295639 296074 233105 227150 309081 225169 287236 325702 308533 227368 204152 295044 139144 444679 414158 403384 384722 419736 357172 299049 310747 296455 UDP-N-acetyl-D-glucosamine 87155 136059 144289 127135 143090 174221 168960 139564 0 0 0 0 0 0 140076 143231 158063 140593 128648 104789 146877 143262 151627 161208 159329 138920 154171 137927 147246 100993 102805 134371 116924 130208 108820 135706 97980 150404 153176 140459 96484 103831 131868 295495 437413 436899 471279 437789 448513 151283 118371 118184 149730 Linoleate 1231839 1942992 1260523 1834939 924636 1789734 1950636 2480632 73052 99771 77630 112447 96539 87727 1454464 2029558 1853326 1377672 1449261 1099711 1129824 1479720 1243249 1627289 1607149 1165551 1623559 1151044 1640226 1050929 1051104 1756542 1484989 2043844 1319338 1435565 1439165 1680749 1390504 1641890 1141210 752311 1234130 3076533 1497028 1641193 1532384 1503945 1593352 989604 1102300 949333 1457621 [FA (18:1)] 9Z-octadecenoic acid 5811553 9159620 6052139 9159566 5298370 8924209 9047221 12400000 105966 148371 131114 229828 128976 137314 7329547 8992279 9476844 6276189 7243143 5585307 6578561 6758138 6294604 8369698 8202845 6198339 7397979 5908690 7223500 5024557 4785280 7813579 7805836 10500000 6310475 6815066 6628464 8376211 7105059 8114029 5657954 3891964 6427230 16100000 7668455 8149096 8085847 7948507 8076913 5622392 5892545 4990521 7898267 Taurine 96555 122950 152345 123089 180512 182115 158859 125012 0 0 0 4046 0 0 135702 134074 120518 160530 144043 126109 169260 150110 155484 141531 151254 146152 143690 147760 153891 107756 132263 129751 146047 132048 120589 133661 124962 142410 153145 139439 105435 120611 138129 261395 336221 328786 342167 339492 327746 202927 156310 169984 146093 Thr-Ser-Ser 0 0 12015 0 29429 16037 59854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13684 0 0 14104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36300 113350 135526 118489 109552 116962 27176 0 28024 0 D-Ribose 5-phosphate 20576 29810 27256 24693 29334 38962 39394 33692 0 0 0 0 0 0 29822 35467 34389 28902 26435 22359 27082 29190 25050 28095 34878 25916 31908 36709 37163 23891 24525 27231 24933 25590 29094 23268 24015 28148 27774 27624 16946 18712 25532 69004 98345 95420 100959 106368 94739 32488 26696 29066 26069 2,7-Anhydro-alpha-N-acetylneuraminic acid 172317 240678 303608 228096 378679 371667 318659 242422 0 0 0 0 0 0 303224 274807 270493 318873 252974 219743 317817 289550 328220 302287 271874 274693 307848 294723 301665 206900 239761 237318 292869 243151 212173 270810 210439 274363 288352 286813 218898 203939 281391 231263 517822 498900 491054 505836 510964 340767 275744 293703 262491 CMP-2-aminoethylphosphonate 66006 115496 120786 99846 127155 155604 159132 110836 0 0 0 0 0 0 114447 114594 112715 134874 104279 96138 129439 113353 141431 122792 121669 135502 142536 143557 129335 85598 102258 112394 103659 99250 90381 114650 83211 128382 136279 119868 89608 82225 121058 241737 350313 374823 391853 372291 380363 144408 103967 115203 109701 CDP-ethanolamine 45094 80240 86162 66809 76715 97104 83491 79391 0 0 0 0 0 0 79615 107312 96212 98177 81722 83035 97086 91550 94872 85264 94850 73431 92564 91292 96173 54411 65697 68944 77680 83165 70012 78479 64403 89162 79693 80604 69483 58403 85689 144053 174080 174588 180380 179017 178489 110217 86327 82998 79940 Met-Cys-Cys 438226 465953 1311539 385579 1576039 1286896 851091 468588 0 0 0 0 0 0 740754 620901 453466 1353577 861952 853581 1209427 941855 1284168 698212 1072131 930329 1126133 884644 1049779 444590 889918 400890 790294 432033 570807 830512 522398 611395 1014567 764433 717010 767903 1001359 1107767 1306918 1265565 1315292 1350905 1269451 1613287 952946 1075262 732661 N-Nonanoylglycine 51568 135299 87213 54736 100662 92366 75626 68357 6558 0 0 6301 0 0 68796 83668 71510 93064 75437 67208 92024 76853 74660 105286 38602 96664 70777 100909 59887 47473 66841 76983 71988 70829 97364 74049 72181 75215 111129 87311 92252 52141 61690 98380 113504 106037 106108 85277 92961 87367 69206 88186 87100 Secobarbital 1052453 1368382 1358676 1297694 1441967 1237535 1562801 1117931 991384 766116 775089 1027024 737268 829841 1284406 1173912 1336328 1277161 1277327 1310233 1375723 1280397 1394120 1364843 1248651 1301525 1377084 1257665 1279246 1188304 1469710 1271154 1551395 1158509 1208859 1501595 1177700 1317985 1308493 1423182 1352690 1168328 1230420 1476914 1743894 1742756 1691787 1568683 1738396 1294623 1353287 1381321 1342160 1,8-Diazacyclotetradecane-2,9-dione 12600000 24800000 32500000 22600000 30300000 25700000 30600000 25200000 9415811 7476039 6423170 12600000 6454265 6862544 27800000 26100000 28200000 29100000 19800000 19400000 27800000 23600000 29200000 28800000 26500000 26600000 29200000 26500000 25500000 17500000 24600000 24700000 30600000 27100000 20600000 28200000 20500000 27300000 27800000 31700000 21100000 17200000 29400000 59000000 33200000 34300000 32900000 33800000 33800000 30600000 23300000 22900000 24500000 3-Oxododecanoic acid 1314687 1729036 1095410 397582 593020 2379957 1454536 186354 19439 29338 35248 20934 30351 13135 1352656 3163270 1104767 1975068 1117115 1034588 296117 2058452 1143722 458087 1377802 588213 635856 1542842 1277059 981298 1407282 1848838 1366245 67426 1738199 3511004 1109755 1174662 2763408 518687 56915 598679 1239231 606924 363933 356551 397134 378731 384901 267649 1103025 2105413 370011 Ile-Ala-Ser 151475 171400 159905 179789 159942 189321 202567 194961 37892 34058 35254 45005 37948 40141 163662 178608 186646 168479 168510 140735 154482 162728 177007 211132 148510 157725 168692 160491 172095 167776 166743 173906 171048 184596 156601 178204 163794 164805 165622 179664 154641 128527 164612 235244 230221 219770 239680 231087 227740 143017 142971 167920 160861 Galactinoldihydrate 43911 101491 208525 98103 271820 317539 249179 135794 0 0 0 0 0 0 176545 144019 153292 227616 142588 90081 191626 186391 251386 198220 116558 156179 197422 171245 185683 87319 129381 106300 201737 115564 76057 154642 93065 132535 147332 195782 89217 71622 172767 0 382934 357772 364204 376291 329442 251193 124549 172367 128264 sodium dodecyl sulfate 116203 282619 137906 118331 158810 190067 140550 117300 99039 135137 131739 112917 115547 110552 199652 470208 163394 173599 136517 113975 152079 187378 195182 141642 130163 124877 214880 167904 210427 111649 160653 450706 108204 120605 155172 135830 204543 142520 189339 111431 112294 146778 148241 220089 179940 183745 171385 169713 170973 132350 181599 116150 281479 FA methyl(14:0) dodecanedioic acid 0 282178 68918 12487 39956 0 47990 61897 5055 0 0 6181 0 0 39077 0 41712 98371 0 0 0 0 48510 126770 0 84081 49657 73291 55454 0 0 0 29873 16472 0 35338 0 67292 170514 54661 0 0 61829 187456 101285 94887 94912 84718 77987 27405 0 0 0 Miraxanthin-I 0 0 0 16236 0 0 20874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18618 119934 113827 123975 105504 102985 0 0 0 0 (S)-3-Methyl-2-oxopentanoic acid 17583 68793 34737 46982 36745 49034 56496 64201 27360 19829 20038 26680 16012 19814 57095 51201 62865 42479 46018 21014 50001 29955 61752 66835 49484 38008 42614 41883 61121 32324 48341 24192 32385 52851 23349 37572 39276 49020 24975 39863 24696 20753 23218 189568 57027 54242 66886 70505 57600 50518 19161 41853 19633 alpha-Irone 428704 494226 545058 359797 570739 469207 445673 376967 325779 413169 369749 336019 400535 382333 434131 450181 352706 537883 413778 482675 575129 491843 370496 439734 449456 483253 493723 497993 462471 381338 439630 443441 478206 376123 434844 568244 371390 474931 641008 496728 465713 457215 501992 744876 435081 412896 420444 423989 452401 552643 509787 509702 476486 7E,9E,11-Dodecatrienyl acetate 207146 266789 221846 229640 234955 221359 208313 216439 165929 194508 178123 167819 216945 201831 224919 231441 232687 236767 203030 196372 222289 230058 228150 215946 212914 222831 220383 228624 236697 190632 224414 220911 227156 241789 219624 213978 208845 240747 210055 248211 198586 206509 223865 230342 194791 194639 206763 199988 190190 177898 218737 205550 139910 D-Gluconic acid 2448543 3826880 5274258 3569437 6045332 6749093 5729646 4238137 12396 7115 6080 10299 7181 6399 4831451 4589545 4470585 5460870 4137920 3581368 4943845 4945326 5553295 4962796 4494117 4351882 5234006 4896649 5224385 3186636 4016298 4046038 4957666 3766230 3172691 4529065 3563582 4326361 4534650 5007846 3437124 3033026 4854311 2575345 7448357 6997059 7214523 7393471 7301511 5853911 4120895 4552699 4193369 FA methyl(15:0) tridecanedioic acid 509164 852509 874921 42391 64093 1300512 950135 62762 6245 0 0 6501 0 8655 793020 1966177 898659 755272 618299 628645 51590 440210 430790 138068 733884 210399 173240 653090 803060 888785 1307183 725452 857436 44640 1133801 2172262 757189 976162 1247181 194233 28656 244931 475369 539203 299768 289648 289727 296507 282409 93851 623064 1056783 142028 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol 0 149153 154127 126872 202166 212858 167392 226652 0 0 0 0 0 0 141252 157140 156968 179735 155583 136608 177103 158515 168178 138818 151725 161723 206461 159470 165836 68079 99140 125219 143925 209675 103154 131642 111799 121650 148921 185941 110626 82630 115566 220532 214648 184861 165366 160393 172501 190800 162960 129823 156561 Caffeic acid 4-O-glucuronide 0 0 61403 90120 64722 98020 82328 138534 0 0 0 0 0 0 75232 62654 110326 50379 54772 45104 48509 58655 98506 101603 65277 56295 56319 41770 52188 64454 26619 27980 30794 78091 51393 28298 31998 56242 52625 23493 19023 33392 38454 0 111446 103761 115317 104963 103789 59803 60131 49986 46425 L-Histidine 2234082 3586795 3227720 3905790 3308561 4507261 4225043 4995906 16835 16153 14655 16506 16721 16683 3800005 4319839 4458437 3259150 2840750 2397722 2805065 2824197 3760058 4141429 3594197 3142608 3659338 3038743 3474784 2391338 2269629 3077793 3287831 4032610 2525328 3024792 2787022 3210984 2802603 3172241 2586121 2251749 3025542 3009491 4122098 4241665 4207498 4410946 4468207 3174594 2908461 2759342 3203478 FA methyl(14:0) 366115 566454 357061 436471 311440 527562 500954 621156 252220 291993 276901 251964 273911 270581 420577 494973 507475 410228 437374 362082 387019 452375 381316 455881 391780 319209 412281 374044 386902 365029 300716 571710 373327 586759 384667 353045 402306 477115 458466 405474 325104 236201 368420 989900 451079 486571 448241 469474 456477 330708 312509 281994 397441 (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 28787 83910 198846 232139 258986 306666 937155 195595 0 0 0 0 0 0 120885 65314 210873 115811 59368 45087 130055 87845 173041 239088 129129 211233 197948 112203 149350 134789 95181 81496 77996 157916 128220 80154 58785 102171 155075 109265 29892 160886 175736 370832 2222222 2151992 2178772 2299428 2300213 254300 97512 226827 159410 FA(16:1) 552385 892483 453995 859211 366896 891040 879077 1307649 61814 71561 73150 78925 85433 82206 655570 945290 964513 552332 684407 523752 591529 643935 555916 786926 761607 550985 625948 491628 611311 585563 418593 941213 718996 1031639 603607 590546 672583 923459 661086 846666 486067 351259 553547 1539672 772372 727963 760486 722563 762387 422331 483418 382966 742030 FA oxo(16:0) 79043 107608 68675 65482 65898 96335 77233 75653 28492 43426 37766 31480 35262 40249 71848 160489 56257 137378 78930 56419 57007 132143 84394 71655 97328 61091 74137 101176 76915 63440 79122 108891 68406 50563 102948 153698 66323 86621 143870 58280 45281 49774 68105 76463 62287 60342 65129 74063 58215 53315 71150 94890 61587 xi-8-Hydroxyhexadecanedioic acid 0 26836 106469 0 0 57414 47590 0 0 0 0 0 0 0 30628 57876 82307 51490 0 28251 0 0 0 15343 0 0 26815 0 46678 101127 76329 43647 25760 0 55307 57202 26588 67507 24147 0 0 31785 0 32791 15951 18328 25387 13242 12659 0 15849 83876 0 FA(16:0) 5947324 8527471 6339523 7605220 4946475 8747356 8811220 10500000 1926985 2396946 2297477 2251979 2420005 2290985 6369015 8811064 8086346 6430444 7978801 6318434 7244866 8368100 6262224 7585974 7257732 5559005 7260222 6138260 7853845 5977298 6072292 9125251 6625850 9876956 5998052 6977182 7201359 8234050 7434794 7393284 5146140 4083479 5835144 16000000 7138751 7584683 7558459 7524794 7704703 4940483 5041218 4807593 6694967 Phytuberin 1440793 1260907 743880 823452 784765 734780 713329 930817 362891 411916 372884 386122 427793 372526 586392 2533743 619528 2280299 675010 715721 873081 1361165 789770 897500 667753 858358 867259 869102 762016 619473 672866 1346590 643617 829594 1017330 1084477 620334 696429 1967575 954326 651836 709524 1001809 1468473 1156919 1285538 1284747 1378541 1287445 771332 670143 1125275 728609 Quinate 225265 307140 413666 296047 456466 455922 393615 343201 12755 12430 12619 13524 7599 7192 384227 364524 337357 431085 331382 317686 434757 363082 394170 369628 379170 356655 400487 377801 399669 263487 313756 316082 346193 317505 267440 377084 273982 349459 368990 356806 293148 246693 360566 294346 494453 480754 490597 461289 473244 477383 348351 370650 330507 N-Undecylbenzenesulfonic acid 289251 439038 393917 317043 409375 409254 435523 378072 37353 49972 52097 44273 51912 55869 387756 369346 401779 512311 315236 314500 429914 421920 475718 379008 413315 426455 495368 475898 438193 306674 334339 322156 379020 422754 294612 400534 505530 438764 402862 378488 305670 265850 359653 857147 429302 415674 453443 441997 456113 418152 379391 415869 371540 FA methyl(16:1) 202962 315535 192207 323879 185619 323386 392280 474953 14059 13628 10576 19350 12943 22421 273117 328179 336994 222730 286082 213927 241353 254769 248538 276676 289504 207863 254121 207476 257723 176753 149989 316548 305534 382824 244164 224351 268938 301332 244135 268208 186862 157284 202724 634974 288058 287877 323471 306182 339346 180516 173658 166707 253134 FA (17:0) 547429 798579 601870 807850 632238 891459 915048 1075070 98156 128687 119718 106485 144663 116872 693110 803760 861417 670329 848347 680387 785375 803814 624412 712656 736973 567812 650683 583725 649582 558019 543129 848171 759431 889869 588635 649925 724683 816932 735419 793706 550018 444289 611288 1904748 766702 808883 776754 893601 816303 637892 593483 521070 787648 Kinobscurinone 50981 110786 85695 95320 72499 106595 159732 101317 0 0 0 0 0 0 106130 124271 138014 86611 97015 76307 90857 104458 90147 114350 99291 98174 129317 95088 115312 69140 72796 111970 117618 129112 78477 93211 86254 99402 96832 120996 71774 43295 106704 52045 143014 125349 126933 133597 118628 110030 77982 74402 107313 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 115375 377476 343419 246103 317561 403757 426484 413231 0 0 0 0 0 0 312914 390130 403925 280319 229043 186213 319094 258483 293024 370287 345012 273796 348169 285873 262297 130396 171524 308359 371226 363153 225807 323958 267790 373923 290427 362296 228078 141239 236082 337261 414669 507255 377285 445016 481538 321259 271646 240796 308452 Tyr-Tyr 34059 47675 114425 45490 135040 49958 45157 50135 0 0 0 0 0 0 64568 41472 33173 102902 51954 80147 112978 82776 47804 37035 58287 87897 96613 97196 79448 24790 65703 40007 84630 66146 37968 83721 33138 50257 81885 77457 71682 77006 91564 50794 56912 59754 62675 63590 57932 152589 85832 92551 77264 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 473904 854593 394513 719898 305892 694706 758409 995594 6552 0 0 6383 0 10440 610879 704428 765915 410061 554408 383218 425431 509496 502104 616688 580759 432172 573971 452629 512353 361963 364969 677639 627789 908018 458557 508647 509890 674819 453930 654961 410948 280754 412093 1300233 551678 624586 616906 589807 624300 339293 376599 314123 589890 2-Dodecylbenzenesulfonic acid 261255 417129 406013 281664 413841 361142 368013 302057 29654 43112 48423 40031 47244 42450 368981 376475 349054 424289 342569 302616 406433 342031 515440 371590 405995 361640 403664 447293 376095 283186 349770 347232 367938 420101 293961 389552 434440 497046 370322 386726 284721 270015 349832 778608 425935 404440 411270 425723 410171 428366 343811 442985 389033 FA oxo(18:0) 76954 161126 92331 91705 80454 130930 109916 136492 28814 42336 33270 33786 37378 32848 96664 151571 106824 126184 98726 94883 108443 99169 106987 122037 137004 86349 95614 120814 106986 83596 70672 127722 98655 138342 99003 122269 88513 99784 128145 112871 95444 60536 88661 216319 116788 141181 134038 134506 139110 92243 84230 104039 87946 FA hydroxy(18:1)] 67547 133248 97516 61967 39544 153863 119386 73226 11546 0 0 7088 10383 9413 92864 200764 127840 104751 93997 81503 46036 94230 75434 66684 98360 60068 68361 92550 100317 90214 132040 118576 99130 74942 114467 204692 90861 118474 133818 73755 37342 41979 73252 60945 57865 63196 64419 67823 79584 45969 79099 106033 54222 FA hydroxy(18:0) 67737 89625 88932 82867 63421 108287 122808 105779 20866 34248 25477 25346 28297 25999 88877 109017 90753 93995 100817 59791 78299 90995 83695 96218 110424 76456 89375 88275 90972 69494 65464 91789 71622 84197 78282 83960 86488 96676 71851 91243 69187 59499 73166 139383 96581 88549 119292 85691 87918 73570 79219 70836 107706 [SP] Sphinganine-1-phosphate 253441 386669 508836 332284 539176 549307 523853 378711 0 0 0 0 0 0 448262 391130 442593 538732 456134 420654 574106 510039 481197 516541 450124 443207 604075 495098 483559 325275 430030 450370 510211 377550 381633 465024 404853 457724 520582 485903 387173 324851 475710 792736 613346 647189 608927 615891 597048 582314 442604 491397 470359 Tiotropium 24658 30092 47885 46603 47649 63549 69863 53123 0 0 0 0 0 0 39955 40363 49043 44942 34897 21351 27810 48756 49555 58393 25369 41372 41532 37940 42111 49708 42909 36799 64305 44381 29230 53025 36836 41679 36242 58548 37980 32762 46065 0 111576 96173 103485 96110 108254 38499 32895 66810 43614 FA methyl(18:0) 73722 109421 77297 72202 65827 79169 88393 112820 16853 12447 12687 15832 11821 20483 85916 92354 86383 82704 76793 76355 92308 80286 72543 71413 80162 59126 100692 82453 88864 61271 67442 84187 56336 103407 66797 109329 65503 82642 106611 79103 83029 52400 80547 206806 77764 91578 91223 87453 85381 75211 70874 67786 90019 Margaroyl-EA 424756 205965 984764 129009 1144370 383890 392873 0 0 0 0 0 0 0 333659 189103 101899 996392 423793 553039 988636 544015 413655 193182 376959 726378 1147784 624659 503519 173745 935357 110966 816274 0 359054 675238 286064 291504 784409 709032 745024 1588060 871363 837552 829026 522189 384174 459471 350894 1042360 767270 825844 575369 FA (20:4) 284768 456374 388254 455392 263130 415831 486851 503013 0 0 0 46194 0 0 317318 431088 423239 258253 307436 276470 320939 312057 342688 527879 402273 304565 335283 282294 327191 297828 218403 370946 330175 469530 275755 372227 337438 488795 301910 461697 283925 188489 303434 636236 409744 388246 328682 367578 367835 237008 292187 224095 387406 Icosatrienoic acid 144627 243257 161392 198885 140773 212727 225072 270448 0 0 0 0 0 0 188932 210161 231581 138872 174236 138935 187876 166470 168875 260738 202188 151515 180707 130537 164575 138827 109296 205276 185076 264587 164687 208011 178309 197033 176242 229565 133602 101188 167640 369808 195023 211363 188975 196487 219993 182898 142900 139696 205515 13-14-DihydroPGF-1a 57461 100320 107639 0 0 163032 112693 0 0 0 0 0 0 0 98682 225304 113236 79054 54066 80255 0 41939 60081 22752 95105 32165 29746 68255 95488 104615 132849 96923 96229 0 139898 224005 86146 103799 138872 23951 0 28497 52986 67366 37439 45361 35470 47296 42329 0 65815 126169 20187 FA (20:0) 361834 599006 425459 606866 387180 645638 582786 908239 19080 14639 27059 19701 24027 21797 494312 583551 737402 455425 493308 378541 446346 467303 495277 542184 513526 389938 490878 438914 444872 370382 349576 646032 517487 702088 438644 443110 447339 551557 484504 504693 371512 249251 417140 1112405 553883 517259 564032 553855 579919 386696 412808 305124 522507 Deamino-NAD+ 33121 83051 72157 70899 78263 118872 80009 106819 0 0 0 0 0 0 78249 73089 102545 87754 65692 61023 66114 67774 106004 85453 66433 63736 73302 68756 65241 65821 61557 76152 67038 84629 57290 78701 74134 77557 71474 75197 64097 44596 86288 58067 123293 89263 108281 82276 100650 76452 71503 68371 61292 Ala-Met-Asp-Tyr 14600000 24000000 13700000 23200000 10100000 17100000 14400000 24600000 0 0 0 0 0 0 17200000 24300000 21400000 14400000 16500000 12000000 15100000 13900000 13700000 16000000 21600000 15400000 18200000 14800000 17000000 11400000 10800000 21900000 13400000 21100000 16600000 16100000 16800000 22300000 16400000 15400000 13100000 8319996 14800000 2195698 3324763 3348725 3294555 3374727 3564440 11000000 13900000 11300000 19600000 Atovaquone 0 0 0 0 6618118 6243565 5541764 4795739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 893896 458315 449912 479901 491952 473671 0 0 0 0 Docosahexaenoicacid 29278 79748 72868 95334 45480 78295 91905 90065 0 0 0 9331 0 0 77242 74849 85451 40856 60879 52763 62344 66101 77194 133336 64287 54614 63192 31704 67009 63436 29335 63096 82741 97206 61109 77848 47494 97321 82014 82270 61691 27750 71180 123774 83096 90804 71848 77032 84235 33150 53260 37124 53647 [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 180149 269833 211661 242999 159754 233493 261078 299599 0 0 0 7243 0 0 200302 232435 265790 190186 188333 157746 208497 148675 178408 262515 208647 171756 235134 171169 202337 152427 142639 213499 211504 301050 160048 216824 185305 250628 168991 256081 148454 119895 227970 359463 218315 223951 233810 198147 231171 153907 176187 152820 206552 [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 142108 194574 243821 174060 218205 206521 216199 223912 0 0 0 0 0 0 186582 225503 224033 220426 192711 160625 221846 211142 239965 214773 199917 197300 222994 200310 215726 147422 193896 249836 185902 198913 154818 179241 159321 203806 233518 176764 149064 141892 180206 549032 230791 280380 292074 290490 311179 220238 204094 219791 191994 Ala-Leu-Trp-Ser 0 0 104817 21937 251270 256164 271299 190517 0 0 0 0 0 0 150676 173891 170045 250130 0 0 0 0 259061 270038 267060 207782 229797 214853 220227 0 0 0 172234 154219 161911 166137 0 0 0 42645 0 0 15500 314273 194788 203874 203689 214136 182540 293162 180143 191100 204470 Arg-Lys-Pro-His 176504 229314 156928 185260 172675 176154 162155 209826 149915 156680 163185 155533 149473 153935 206910 226315 203120 196179 166375 177445 180676 195093 178331 197194 198593 168918 169331 132040 160153 158406 178800 195429 189815 218808 189963 163337 176145 206865 166398 76016 181809 138018 162038 146162 192815 182079 202941 181520 176861 127836 177411 165105 175335 LysoPE(18:2) 24779 66731 52114 76618 53926 80503 87575 101751 0 0 0 0 0 0 79192 83709 93403 55818 55853 38106 66827 48213 79694 88363 104457 55036 67891 44726 69355 43261 47579 58900 41487 66419 39603 74286 37218 65460 105634 55808 30487 30538 75481 0 96916 100172 123027 137751 132388 54234 41099 37015 49849 LysoPE(18:0) 35052 98471 68088 105450 74450 81032 96571 153226 0 0 0 6932 0 0 100701 100832 115175 74372 77356 53084 81469 61275 113371 108132 129818 66278 82923 59721 77236 63608 56808 72244 58214 84638 53829 79855 61260 84870 115800 58785 50269 45584 84181 0 103901 124022 122838 158651 160627 69686 63605 63262 71679 alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene 37451 49443 65647 37843 78863 80246 57511 45032 0 0 0 0 0 0 44528 57923 43887 78641 62209 55077 66614 61707 74686 28023 87746 81600 91792 69168 77573 51349 62037 52626 58878 31876 51627 72956 39261 58582 79121 69040 64650 68931 66427 118906 71420 67079 56379 70149 61567 74832 61149 49467 48835 Ursodiol 59362 177847 216537 147933 190622 158865 196636 149348 40463 39233 40111 41206 26290 54830 166814 159334 166940 261914 115240 89675 213754 138176 222382 206807 209489 157535 216074 149182 167657 70233 112139 170685 193810 177094 110783 206644 101885 176450 175345 219561 103158 85200 218927 80275 235318 249803 215123 235302 222718 202052 138100 106753 162182 Bile salt 309435 785210 594716 673167 520397 766842 734102 788369 0 0 0 0 0 0 652932 779161 763187 560759 532976 417737 571600 521396 640432 789255 639845 509620 614879 509305 557993 357545 347272 601081 752753 835517 510217 604105 468498 720800 517385 665069 451275 329071 457636 897094 821927 857694 733704 756212 845195 626249 565172 439514 742701 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 43298 91624 112239 85719 88095 129405 100635 103477 0 0 0 0 0 0 103219 102910 94893 110176 67255 50097 76586 70597 97479 105023 97859 81170 108525 88035 93111 70685 70819 103429 79983 87716 67763 82748 61221 90284 91190 75067 62160 64789 91666 0 111611 113173 132754 136662 130404 101204 87714 80877 82081 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 73076 105978 109265 97469 103435 116739 102329 112046 5821 0 0 5732 0 0 98989 117953 124437 121716 103298 95065 121867 109550 123832 114909 109121 103034 108779 112469 114519 76436 102558 115547 105298 115842 70865 95171 95582 104673 126059 115999 82856 76941 118699 220787 139392 138968 152974 136939 151049 122514 108522 102775 111293 PS(18:0) 50060 140327 86838 205216 91468 129051 137258 327223 0 0 0 21428 0 0 149601 178327 240262 87761 125206 68104 105048 69351 134767 193935 184641 93788 111334 86833 121159 91440 80593 115912 71066 187846 66907 94541 83299 111015 120480 82295 52597 64776 97698 0 178898 177171 212143 238919 257885 92225 67721 67812 93234 [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 181489 281839 321827 273591 362161 332213 325970 295661 0 0 0 0 0 0 300705 292366 351496 302121 244262 248580 350917 284824 361280 299944 290365 286820 325194 289737 345178 214784 282902 294698 309806 254474 246232 291527 270477 313024 322469 292199 243753 218715 269184 920285 363382 390368 408380 413609 392948 326781 275820 323157 310844 Ile-Lys-Gln-Tyr 133988 166351 137083 154031 111407 128125 185939 147948 57776 87376 103890 88558 132125 88390 129962 144094 159087 134256 131997 136471 139878 145157 150911 150757 161377 131218 136918 158451 153016 144454 130377 139839 118362 50622 129095 121923 133418 133611 121933 147857 141488 125087 138088 171333 139165 120914 148423 148285 123620 129089 151329 126491 154114 Chenodeoxyglycocholate 54485 98377 64670 83801 49402 91972 94944 117232 0 0 0 0 0 0 75946 96959 93794 64947 60922 60020 56173 64650 72354 93719 80366 61004 73819 58422 69625 49819 47673 87529 92239 107588 64567 72562 62978 93198 67933 72009 55503 45549 66688 0 93400 92508 95585 91051 94772 69867 55438 57211 80450 3a-7b-12a-Trihydroxyoxocholanyl-Glycine 63227 111639 77898 134985 66695 149676 146905 180071 0 0 0 0 0 0 112959 124241 146751 87656 103575 71732 92484 81792 81364 118271 113968 80915 114068 64825 104213 60047 58337 112036 101168 169114 77447 96140 88245 138173 104225 121317 62553 48860 80692 0 159555 144995 136788 143878 137719 77463 81603 67529 120104 C27H46O4S 538354 779660 815595 676002 800065 853413 790976 552796 0 0 0 0 0 0 845531 776005 706976 855886 874248 764390 915166 857438 717059 799436 856857 803174 881660 841761 805580 526510 743221 670537 780658 620825 624106 794573 694529 783197 826512 725460 631648 548753 752465 2817823 880667 864184 908565 904863 859061 869958 769066 808163 784328 LysoPE(22:4) 26862 106988 60821 137376 60560 135987 124744 178243 0 0 0 0 0 0 142988 164899 202869 45334 121511 44583 60707 51847 181701 179737 141944 45336 48350 43801 84520 64082 44849 73981 31451 136477 57632 44770 92441 101199 52012 53358 28842 27964 48998 0 214749 202687 206947 221907 215264 70605 46908 39216 63532 Sambutoxin 89380 301589 190874 301162 212361 257351 284625 422336 0 0 0 0 0 0 292423 306519 359514 198925 206198 146651 272917 170475 292222 337037 361537 215516 235133 195331 234179 156759 149505 212712 138414 273317 153473 216199 137197 232704 309821 193209 125042 120252 270315 0 292187 339423 428513 487294 503071 224036 154378 161896 204554 [PC acetyl(18:2)] 1-(9Z,12Z-octadecadienoyl)-2-acetyl-sn-glycero-3-phosphocholine 0 60742 0 99900 0 129117 87034 103199 0 0 0 0 0 0 93807 122838 105575 0 73103 0 0 0 125139 94203 122637 10638 0 0 56680 53257 0 44879 0 78109 34913 0 75192 55090 0 0 0 0 0 204601 126890 110340 107012 92555 119438 0 0 0 0 2-Hydroxyethanesulfonate 50871 77950 101437 72075 105404 112297 103329 79622 0 0 0 0 0 0 93781 92964 81237 111411 95651 80862 106244 92904 101051 104493 77085 82091 105428 100801 91684 68983 77659 74123 90098 80532 61276 94495 73824 87985 85648 86311 77071 65572 95453 97660 104164 103105 108512 98930 104053 111187 92014 103060 88673 Trifluoroacetic acid 115607 132376 109240 166773 105374 129331 123725 144412 36857 26999 26757 46071 24363 25819 126911 142034 141744 124314 128363 106006 136481 122364 107297 121032 149350 133174 121451 132289 122481 128687 112748 153187 113948 135121 145593 130691 132229 139427 148367 128295 112350 128453 133705 81063 82414 87124 113775 83049 81923 116382 115730 110578 142326 PE(30:4) 0 0 221720 0 189678 57940 71371 0 0 0 0 0 0 0 64672 0 0 117812 55082 95994 127799 52753 83794 0 46782 88394 118835 74749 82185 0 106045 0 146476 0 60911 134406 57383 39502 113237 128750 94883 135735 110368 0 96650 64778 67598 43269 61949 132159 104585 91082 102050 Cer(d36:1) 92785 82742 199837 48142 244546 91468 133944 0 0 0 0 0 0 0 101654 74279 43009 234035 100305 148629 225913 142499 88566 79408 109760 175291 185512 167765 156475 71045 157350 51328 207487 49710 125710 188429 92972 109619 200414 188256 198913 149581 192549 120931 125028 122689 92668 110705 132507 220969 206426 177575 132812 PA(34:2) 388685 469998 720626 473769 866196 710715 685553 280682 0 0 0 0 0 0 721256 528154 569163 760614 596459 556285 810211 713447 694886 597151 596555 721960 800679 691871 623199 411451 527263 467075 626478 331286 564921 680021 466062 558542 683583 646795 498749 579668 655693 1829803 722841 715613 801983 744128 739820 794191 676795 656496 631432 PA(34:1) 635709 793284 1331142 732666 1387040 1035843 1135440 381223 0 0 0 0 0 0 1191355 947568 825505 1198597 947421 946378 1226263 1194649 1098982 1114497 999988 1185670 1218348 1269612 1163559 616972 947083 699358 1117028 566459 810207 1066736 849820 969412 1125911 1124374 843124 917417 1077804 3438293 1234901 1126341 1105731 1189037 1227842 1191175 1132274 1095779 1116452 PA(36:4) 252709 243211 422104 252193 446204 400528 392271 155775 0 13513 9180 0 15243 9040 384566 274606 298014 419340 316521 343533 434208 436454 392608 378166 337789 415939 417694 471312 399251 252813 372128 279316 350956 205036 270096 443552 268426 355746 409219 437575 308810 313753 391559 949996 406014 413730 418564 378285 370163 462479 387851 403076 354835 PA(36:3) 198655 206412 424880 218246 444715 347458 385174 118860 0 0 0 0 0 0 314091 308008 281313 409277 268149 288703 369906 375546 356703 321687 343443 399231 420601 386992 374984 196800 309967 246394 307044 152282 240715 294661 262929 235013 391117 368439 306207 297616 336373 858813 410991 372926 373981 417286 378735 424618 314600 325817 331007 PA(36:2) 347748 381796 613675 345880 773969 546977 505793 218872 0 0 0 0 0 0 666576 475317 378787 718661 491474 489676 670906 633788 579551 537468 516776 670721 675356 602345 591425 339807 505618 337963 507196 291604 472828 568362 457171 428516 589895 558074 472583 490680 620565 1679444 683013 619212 613010 593115 626788 646479 631838 649146 592495 PE(34:2) 383627 464087 589873 573614 610906 546497 556107 505164 0 0 0 0 0 0 614779 472079 366888 503565 385709 481110 562558 440274 548106 582523 504030 593658 574376 512423 595686 427777 495783 484163 592098 509240 425297 452581 460670 531088 558940 551247 475187 495888 567558 898693 672478 296119 141965 394116 138947 611398 552273 533210 566462 (-)-Jasmonic acid 0 87362 0 113530 0 205369 119096 131762 0 0 0 0 0 0 141508 169581 186640 0 155289 0 0 0 224161 144881 155703 6984 0 7014 60963 71440 0 54931 0 102551 55146 0 105775 79529 0 0 0 0 0 454996 218949 173971 125146 123823 114538 0 0 9966 7793 Tetradecanoic acid 1564841 1752836 1676264 1630890 1737789 1607874 1621146 1640246 1195719 1121524 1377199 1147420 1349106 1429270 1663775 1812016 1658426 1803578 1614822 1627311 1682270 1628673 1773678 1675651 1756583 1625439 1714234 1711936 1614009 1524638 1558294 1709065 1716394 1679936 1640944 1675704 1602351 1710390 1729541 1742056 1616702 1484381 1680610 2096699 1558845 1553657 1597468 1486985 1550306 1806811 1632617 1490234 1659512 3-Amino-2-oxazolidone 468465 662405 753231 671865 797204 768876 729961 663438 45424 48742 49640 46851 50456 51788 630188 791575 708755 695959 623533 696336 758846 726975 837415 824777 804446 690726 812911 758032 782651 511971 721294 591040 723436 858121 677652 677029 620281 787537 783715 848166 649929 571598 732662 1109785 765730 821900 847781 799735 800230 860179 652280 713544 688397 UDP-glucose 155234 333497 237276 323138 257246 408582 426874 366207 0 0 0 0 0 0 319927 341738 332021 270150 276188 238850 313261 256802 377868 356656 341742 289706 335172 316362 305040 268992 222034 291282 249642 369514 230327 268808 258337 357674 274581 279054 224960 169054 270288 839944 1122629 1160116 1165276 1243118 1203283 274012 226544 232402 268210 [PR] Abietic acid 119565 202117 126778 197283 95054 176612 184926 285576 0 0 0 5247 0 0 143954 170710 172534 121490 142601 110987 151024 135344 125484 181218 165461 109942 130145 99759 147926 101516 93964 363915 170223 209392 134247 131947 129459 175059 130969 171073 107381 87947 145800 325201 155218 168054 144677 153373 159116 564932 92573 80555 148544 PG(34:1) 1100119 1626340 2001681 1724788 2091299 2285801 2168647 1611187 0 0 0 0 0 0 1902648 1894475 1946995 2043948 1549544 1491868 1988014 1753586 1926929 1936039 1798924 1930036 2126011 1996941 1957453 1237776 1446894 1470889 1854143 1551616 1431574 1838489 1470344 1697081 1955037 1901806 1377697 1405946 1830800 5193779 2274579 2294094 2526082 2399483 2450642 2309149 1987441 1964278 1891463 PA(O-38:5) 67518 57655 115103 60366 135234 89317 114410 26694 0 0 0 0 0 0 105221 83697 74573 115703 94755 103520 120830 88989 102605 103167 60759 106966 120181 111943 93832 61213 96422 66256 102283 45209 67647 110861 86575 71775 120487 95376 85757 83386 96740 257265 86445 100000 128993 117445 132981 133337 110787 102009 85433 PE(36:2) 598152 783849 718294 787979 708101 725441 689772 651586 0 0 0 0 0 0 738101 757814 785269 736245 725838 654468 772573 679197 752824 727183 653741 723268 717749 725655 722389 694048 761512 714953 718339 725476 666256 689661 698823 717698 701594 727864 788680 661674 774399 985989 848893 725006 234903 749207 230564 760513 702495 741415 682981 PE(36:1) 433054 463763 443360 375572 459390 400362 463311 253564 0 0 0 0 0 0 475402 392090 385144 438020 475611 471902 442566 424766 508033 491531 429439 441952 459852 441529 460808 423644 502459 405768 515529 293150 466644 406839 505147 457320 487670 483426 457594 439690 463588 463799 533616 508082 456490 460126 449614 452880 448391 433697 470027 PS(36:4) 235115 304143 442070 298881 414372 407492 359336 248661 0 0 0 0 0 0 410470 331012 312623 369573 297315 297289 398240 424093 352842 335580 356156 340738 392560 392906 370489 250549 274784 310823 374086 299394 298607 355829 284860 333909 353369 357853 305492 294849 324923 766433 376812 316910 387196 324166 389126 426688 349545 359849 327955 PS(36:3) 262865 363472 409459 350022 492823 418069 411468 267808 0 0 0 0 0 0 421717 352516 337237 420886 355234 399578 425792 441637 429484 432098 406205 462615 494526 420538 445065 281088 341425 331544 435464 340536 318374 417759 275695 356035 409057 382714 377432 368035 373025 970646 497577 427803 530327 414710 499812 460943 391345 427182 381462 PS(36:2) 1052449 1362034 1809220 1586823 1942755 1838708 1952139 991412 0 0 0 0 0 0 2224501 1591936 1632291 1880780 1637902 1470901 1748399 1818324 1929016 1935621 1564359 1728851 1864377 1760079 1778276 1211551 1461179 1442695 1791321 1263743 1361210 1651881 1449994 1467215 1514153 1684666 1337052 1374410 1669164 4137310 2269854 1917181 2047169 1942407 1960977 1933457 1587290 1636117 1550913 PG(36:2) 720137 1046547 1385991 1170993 1488073 1526508 1493351 1013069 0 0 0 0 0 0 1308174 1220797 1374764 1419513 1126835 1074136 1311861 1334249 1403123 1364843 1232762 1271632 1406686 1389478 1435098 879332 1079060 990654 1244882 1057234 1057411 1255785 1011392 1273255 1485120 1390435 1004054 974273 1360230 3487350 1544024 1572075 1724524 1689964 1693034 1503706 1400578 1390786 1359490 PS(36:1) 2259248 3143591 3778129 2634571 4048524 3523562 3607481 1271977 0 0 0 0 0 0 4826517 3248396 2432777 3873276 3321013 2779219 3409657 3598726 3984927 3749272 3185916 3730965 3666451 3466860 3439694 2354896 2909663 2821350 3936328 1882027 2684709 3491845 2989746 2968767 3474305 3794465 2852109 2857186 3418743 7462888 4334252 4203460 4148501 3776457 4100350 4074605 3290938 3487012 3138667 PG(36:1) 478625 746139 1023809 809226 999841 1130002 1010602 604211 0 0 0 0 0 0 1049309 824331 897231 1032192 785613 727425 856573 956903 913529 1030610 859078 907864 1057072 888679 908554 612269 692479 685864 856383 766368 713465 874951 747301 794601 960805 917100 703108 659458 977036 2648599 1071813 1139113 1151156 1193530 1125545 1049372 969868 935949 900717 PE(38:5) 958215 1093336 1185330 1175711 1212830 1150537 1119429 1016506 0 0 0 5018 0 0 983579 1069941 1237965 1224047 1057742 1144196 1158272 1164621 1145281 1108069 1154247 1134572 1244598 1152400 1193407 1016621 1132615 1090266 1116471 1191211 1030067 1160362 1020482 1117139 1226884 1250062 1082110 1147741 1315329 1534837 1221948 1125250 1145064 1280198 1272096 1233330 1272368 1285602 1168479 PE(38:4) 905054 934507 1044314 1058008 970176 930324 924650 777316 0 0 0 12176 0 0 957064 895599 976879 1038468 926284 955868 1095941 988230 914123 1009121 911001 940163 1018181 1029357 1020713 964727 1007868 922167 1050689 906356 939239 1014655 918689 996450 1073836 1126626 1010085 963012 1051227 1305671 1083418 991066 963526 1040659 1038794 1042567 1018233 960006 1058311 PS(38:6) 187702 220225 251040 246686 276830 251643 268534 148447 0 0 0 0 0 0 251199 225628 226597 330814 184300 208131 244523 309204 251922 234261 257536 263013 290155 315022 268880 169152 227309 199736 255912 229258 200834 296984 222421 224915 235891 265699 217809 204762 223202 501298 250831 286109 263296 263476 292790 337826 303736 256942 229142 PS(38:5) 1214015 1642433 2055242 1541524 2115437 1919117 1823149 1099181 0 0 0 0 0 0 1905993 1606361 1674167 2047340 1616314 1733504 2233445 2123680 1775917 1733866 1602796 1965757 1965601 1902736 1799654 1282837 1725683 1600776 1892179 1421716 1347723 2006864 1381354 1711693 1869857 1937787 1547301 1412113 1811217 3718451 2001716 1841601 2032557 1982426 2039196 2034272 1838353 1770823 1758422 PG(38:5) 231312 325359 399046 318028 481255 454786 399042 310612 0 0 0 0 0 0 365358 383480 358813 433283 316660 357930 378573 417689 355733 415367 331437 389373 408432 382959 370643 279599 318219 338695 363870 314391 281087 366637 315382 398067 441811 416940 325473 323579 404872 806832 447134 411939 433194 442265 438742 503965 433172 368491 386753 PS(38:4) 8424703 11200000 15300000 10800000 15900000 13800000 14500000 6239933 0 0 0 0 0 0 15200000 11400000 11200000 15500000 11600000 11700000 14800000 15000000 12800000 13200000 11700000 14300000 14700000 14700000 13700000 9386412 13100000 10700000 14700000 9237947 10300000 13600000 11400000 11700000 13400000 13700000 11100000 10900000 14000000 30800000 16200000 14200000 15400000 14200000 14400000 16400000 13500000 13700000 13400000 PI(36:4) 283076 437055 359978 356512 445935 412791 286844 235964 0 0 0 0 0 0 429197 399562 310549 525256 406249 419117 537468 352235 388739 325375 439449 389109 389933 401901 403547 272011 336270 383969 336151 337546 311574 378322 346101 460600 351193 362579 405516 331715 388447 519812 291667 227902 228845 245489 273356 442474 369928 320112 308702 PI(36:3) 243593 343816 280013 243166 286816 284230 235900 175856 0 0 0 0 0 0 278671 310070 250569 322225 277493 336850 360134 333803 255197 290504 343513 275798 296355 273263 268775 192980 281592 268346 262395 224810 262895 313764 263552 288266 303122 295958 270083 238780 279641 473530 224043 228107 214465 197463 213962 344453 327075 234884 245423 PI(36:2) 316148 450174 585219 435631 550429 516835 487226 216358 0 0 0 0 0 0 645300 499313 371648 529943 481099 459209 610222 589863 550104 547472 439571 614276 559237 559905 521373 391839 477048 432707 534741 355986 405552 498762 457306 491484 461676 466294 404020 419274 491732 1172800 732149 587477 547629 476145 536276 615821 504651 494955 444189 PS(40:5) 2325530 2970836 4418159 2867189 4566166 3841077 4024172 1511094 0 0 0 0 0 0 4308767 3261348 2904297 4574745 3221718 3248352 4217930 4047913 3558886 3753046 3226723 4073281 4413041 3930590 3818354 2610437 3500189 2938452 4251538 2492947 2885177 3994405 3261241 3421855 3590781 4084111 3146895 3040012 3939758 8335449 4417467 3931302 4343775 3900468 4075473 4490349 3804541 3818748 3722886 PG(40:5) 73115 84488 171122 95220 149384 140207 128349 66261 0 0 0 0 0 0 105323 95444 109076 121534 117454 99053 109516 111948 100528 125847 93171 153159 119228 111398 128829 72034 102471 102315 120646 85134 84112 112862 85814 125566 136584 125668 85898 99469 122590 256130 153926 134977 151911 147578 161368 131303 127208 102820 116043 PS(40:4) 1170217 1526442 2298688 1490546 2482908 1895323 1985759 648217 0 0 0 0 0 0 2366763 1685024 1506491 2156030 1695673 1601108 1998612 2180560 1964016 1939437 1668407 2193505 2217472 2062904 1998284 1371005 1835577 1494038 2132191 1110316 1508600 1951791 1698933 1710730 1943500 2173935 1558020 1645754 1876158 4054437 2422390 2141582 2229888 2044200 2044185 2383886 1908243 2044421 2060152 PI(40:5) 97404 114783 168597 105320 132069 134080 174664 43084 0 0 0 0 0 0 140293 130349 91539 153066 115360 130049 194527 177679 147161 150638 109815 151030 145474 149160 148897 100709 142302 119146 164662 71658 101841 155733 133165 147371 143801 139733 131888 99531 149554 220889 170252 165029 183469 143412 146608 149986 176540 132855 135882 Uracil 96810 192709 194726 186163 171476 175293 205378 189639 52953 67513 58915 51707 61899 58046 171032 177256 160891 186276 135223 153691 168478 162236 220000 213286 199146 184210 190358 185264 195051 130371 145521 191873 175004 190340 130481 214918 151561 189436 195650 203482 145406 127064 198505 293630 216909 212468 195622 201545 190129 174702 166360 155889 167059 2-Oxobutanoate 350537 469621 307000 486071 225895 461659 413549 554972 6995 6845 14189 13302 11408 8519 395650 442509 456221 283042 359796 292771 342932 372963 299709 390353 400101 323433 384469 295758 368001 315793 284637 417048 406857 516048 345781 327603 375572 427789 379744 464614 314605 246245 335117 410110 362425 349210 355937 349667 339487 252630 289364 237199 393984 Pyruvate 244110 478564 398733 458287 332451 437902 375786 418315 6473 0 0 6647 0 0 469986 460668 466726 414591 361375 329739 471711 346647 424385 372893 399624 351965 447845 344258 345424 270873 299285 494758 330594 445285 302094 388166 332680 469974 390031 350288 308663 226753 339179 200154 427209 428807 446586 433081 422200 381922 421374 336202 413461 meso-Tartaric acid 459191 527316 557478 654969 463280 532602 565796 691037 497358 470732 471015 523690 459253 509388 588061 581064 614953 553299 518562 574873 577821 541878 597688 600308 513965 499211 570093 522281 548923 541098 539348 586114 528987 650293 517278 531473 548057 578088 568381 585869 550697 527342 555163 585800 663974 749017 740545 742775 726758 577900 517789 563380 565455 D-Ribose 173483 225519 303986 217075 391977 400584 334965 281333 14343 8053 8262 13164 14246 7764 297895 273379 277394 335365 284767 234703 323590 287771 331587 293363 277323 295589 337347 282613 305359 225199 262014 260537 289553 229627 223338 295666 232518 275645 297887 295807 235843 211212 321159 273381 460603 464945 450617 455613 453472 376108 285283 303338 266735 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 518577 752370 983513 733038 1167024 1281550 1077078 834918 20362 17574 17481 26747 18527 19530 974518 956252 894777 1129923 878387 738744 1022826 927849 1111496 956439 991368 910032 1029618 1004704 995199 674744 834371 823883 922839 768340 689547 933311 761245 911857 932614 945535 750858 621890 912041 728632 1327834 1242404 1367395 1355981 1272874 1075337 870496 958903 930906 2-C-Methyl-D-erythritol 4-phosphate 35700000 71900000 40000000 79100000 27700000 63600000 69300000 103000000 0 0 0 0 0 0 64500000 71000000 85400000 39100000 50500000 34200000 43200000 43900000 54300000 73800000 61400000 42500000 56700000 41400000 48900000 43900000 31600000 74000000 54900000 92600000 43500000 45700000 53100000 68300000 45900000 64000000 37000000 23000000 46000000 22300000 70600000 68300000 67900000 72700000 74800000 29100000 35400000 29100000 52000000 N-Carbamoyl-L-aspartate 41583 109999 76499 105277 3848658 6025106 6213270 5233874 0 0 0 0 0 0 115595 124252 128098 78642 83215 61782 80014 74882 149362 129531 146722 82268 116803 81850 97767 73416 65248 101439 82515 145631 65491 78876 74037 101466 71769 82520 57593 47359 78900 1292263 1611968 1545246 1531715 1642175 1607342 97815 59616 66324 77359 dihydrogeranylgeranyl-bacteriopheophytin 105486 165942 209142 160856 267453 202239 191330 98359 0 0 0 0 0 0 207665 233006 178830 221663 180190 183300 240854 200754 211524 196641 175643 199528 224679 233996 203342 120641 179875 186084 232748 156804 148354 178546 163066 177933 191462 227495 179176 145075 225005 476535 201022 184644 241377 175209 188949 267360 165928 190330 178840 tetrahydrogeranylgeranyl-bacteriopheophytin 409158 547801 758252 451635 810644 676561 706058 257043 0 0 0 0 0 0 859578 633768 476372 720233 607542 600306 714817 750982 710288 710082 593157 711234 713108 765511 673303 465822 655210 542275 785350 396272 516904 697844 574524 618866 688011 761831 510497 521920 641099 1428627 876487 717357 715977 660192 711543 806082 668335 679237 656412 2-Decaprenyl-3-methyl-6-methoxy-1-4-benzoquinone 81122 69124 115500 58545 131263 64264 83596 35885 0 0 0 0 0 0 77150 64089 49348 99848 79866 91185 87137 78843 91928 81650 46938 93856 91583 107222 87985 72470 99934 61137 120484 43610 87771 103497 81585 63160 97264 108886 99942 97865 110561 296297 107053 92357 95024 97455 94058 116724 101715 121266 103786 (R)-2-Hydroxyglutarate 891659 1475326 1663260 1257758 1819314 2066562 1955525 1451184 54173 25201 25128 58065 24257 28167 1535604 1557441 1467385 1659112 1416621 1361823 1850077 1454360 1860499 1610806 1662478 1495149 1699951 1566254 1484696 1107168 1283715 1392892 1403623 1438150 1167155 1451217 1217595 1542821 1500439 1507326 1194419 1017090 1535864 4298384 5370998 5511451 5438801 5560829 5368408 1855999 1400335 1432970 1377898 3-Methylbutanoic acid 467862 885198 1051465 700021 742906 796868 888635 819686 44559 44418 54477 46322 51381 54870 944370 757829 785457 780710 683497 712097 839512 795124 852486 925606 904924 848169 926263 823172 780025 626237 815347 777151 830481 921867 754533 818210 663127 841545 836075 952165 704996 561023 968698 711629 899438 936191 822733 818755 884267 820470 817934 782321 802010 L-Rhamnono-1,4-lactone 47368 164831 52782 18068 300666 285061 33514 693242 13956 0 0 12424 0 0 198597 79713 200397 65703 20856 178992 453660 238276 34644 16288 23100 163615 75607 156311 111473 35793 73622 28855 32729 44744 77676 23598 68516 24201 88250 56546 217312 64573 40810 36822 62104 57676 54908 60128 54514 88669 70707 85249 48020 D-Arabinonate 236337 317371 360725 288978 434731 483467 394918 331459 37332 35189 32485 40198 33926 36257 384611 364390 381430 400744 350306 305993 386526 379214 377980 395041 393939 356563 421887 375311 385176 279711 309804 324929 359995 321046 280475 372087 286164 363866 353949 403593 295920 267516 399747 321631 469383 506225 506078 504092 495610 403230 336462 364599 358599 D-Glucono-1,5-lactone 760934 1049397 1413547 1049040 1684978 1690480 1592949 1174047 4291 0 3863 5401 4609 4151 1395681 1311866 1253463 1537334 1213139 1080266 1467691 1365048 1515078 1392322 1305284 1337958 1527535 1353916 1437087 944975 1135588 1138650 1367350 1177907 1010301 1261281 1017300 1216056 1319688 1453918 1030309 878264 1362282 896628 2318883 2303768 2340313 2254101 2284599 1616342 1194427 1345116 1216493 D-Fructose 1,6-bisphosphate 52947 140457 56954 176443 55463 104919 122000 289449 0 4308 5452 0 5587 6486 101271 140463 178361 68999 84517 66176 78313 79556 123554 148233 118382 85634 93195 92410 98476 98716 58176 153575 68627 215126 81676 64483 97853 123877 74783 43957 58065 40765 67407 106147 122407 132725 123448 127800 124132 61889 60806 45768 84146 D-Mannitol 1-phosphate 265183 460749 424962 441293 422394 517559 522117 502799 0 0 0 0 0 0 460904 494134 477157 421596 411333 338383 476850 435289 509382 500132 496184 405218 510540 443884 495295 360478 346172 453855 395579 479205 382994 418387 367647 461190 412842 473056 324780 275972 412268 1030742 1613514 1543723 1525667 1559848 1566819 429913 388515 363329 424910 D-Sedoheptulose 7-phosphate 233211 458917 431799 376863 354787 396293 379875 364923 0 0 0 0 0 0 475150 466060 427501 421677 362822 324520 469750 340640 347965 362183 341007 333414 346732 300428 310382 220182 274478 305666 350207 484976 274395 373792 295758 415934 346605 325679 300083 237598 359886 825661 982100 942765 960256 983659 978038 458429 348303 364942 372687 sn-glycero-3-Phosphoethanolamine 40312 67940 82360 65568 99204 96814 81916 65982 0 0 0 4227 0 0 72878 62741 62636 75079 66231 57683 77591 93399 97284 83758 78032 68250 81935 70074 75379 54499 51755 54112 64842 74626 51537 69835 54253 71477 60848 77274 59337 54232 81162 134775 178501 182720 178502 170944 162418 95395 61922 73621 66296 3-beta-D-Galactosyl-sn-glycerol 67750 90461 116684 82073 139907 142645 130697 95374 0 0 0 0 0 0 116502 106947 98811 114232 98137 97776 125549 110468 114731 123967 109808 104153 115963 120725 112590 81065 97275 105408 108730 85758 80733 101998 79827 106737 121872 113203 79839 72915 121245 65692 161049 172773 178933 167201 153592 140414 102219 114266 97861 2-Hydroxy-2,4-pentadienoate 400939 571648 379969 655560 261972 571939 520713 686861 6343 6000 5308 5612 5339 6169 480099 543872 577453 360794 451823 382761 406612 431251 370147 530451 512615 402861 462567 364822 499093 341173 322780 533769 531846 637974 417332 411868 471762 544174 459675 566001 374270 298874 416948 535163 478693 488574 477378 452324 513092 336749 356615 294400 502585 3-Methyldioxyindole 56805 64063 78186 75918 109883 53214 67990 76983 0 0 0 0 0 0 53421 79787 59785 82107 75960 48624 43728 78490 73195 71251 95962 85595 98681 83008 74631 32996 44768 59285 43097 82798 66970 59985 37519 75785 73830 70452 54581 45434 77189 121085 72739 52308 46122 45596 80682 113506 85132 39426 41120 Orthophosphate 329130 466974 376412 464285 317409 377282 425802 495858 103784 136128 134811 131336 135087 142650 415026 427435 457094 394735 391684 352734 385483 390920 436087 449153 421262 379694 410353 365814 366532 413035 367150 450014 368904 487748 375966 390205 420092 449636 376750 408686 346264 317851 381627 445104 485825 452049 471024 460468 468122 348168 349507 346557 395772 Pyrophosphate 56841 163087 75160 98943 84619 105911 166650 122502 0 0 0 0 0 0 100147 115821 94203 92105 78584 63667 81267 72304 137056 111439 92300 83893 88338 70246 69138 107108 75773 122325 82587 145365 63493 76378 87541 117688 71613 83273 64197 54618 76364 1603521 1619450 1659104 1483517 1652525 1650912 78912 60472 71909 71242 2-Oxoglutaramate 42227 54546 50477 52072 58577 82110 66943 70926 17054 9800 10309 15254 15684 10752 76784 78407 69860 91159 68106 54704 68726 60849 87608 74437 73129 63954 71729 68684 70183 65739 67755 60281 70527 76088 56700 63919 56906 64260 74145 67637 50472 40288 51810 143452 161936 155136 161369 178628 171102 73894 51161 70529 79690 N-Nitrosoproline 77031 142244 156133 94202 149226 84858 135256 35890 0 0 0 0 0 0 127006 106515 95437 149451 65264 96400 140144 148912 78442 129232 55251 149495 165511 131941 118486 87693 131474 167724 206974 92354 103645 167291 93659 158486 167595 238238 111934 84583 153029 59502 166512 178957 167607 156569 168982 145394 122543 126714 171842 Hexanoic acid 177040 547005 355599 633231 316927 1066273 830924 959324 115239 96919 99435 106703 105615 105818 775663 959133 885618 373164 752210 259997 360616 277149 1089837 978814 1084405 305957 334717 300035 539970 442981 241377 447306 274129 586818 420731 334368 523685 506012 354330 291002 206765 180630 269764 1462984 889469 921593 953191 946936 928119 301939 259323 268983 308918 (S)-2-Acetolactate 117718 161709 115503 180222 93196 174773 146687 216394 20647 18352 14225 16511 17269 16395 128551 164619 169496 99166 118370 106688 119642 145562 123727 158699 142618 118608 134193 99042 135006 117166 92086 148808 147167 191900 129358 122251 133740 159233 124923 162490 114542 93849 123537 146202 157555 147816 134866 136087 144052 90577 108416 105320 128346 IMP 629881 1140885 1135567 1065864 1193856 1496296 1295395 1267696 0 0 0 0 0 0 1177286 1362623 1280838 1196120 1038557 1007833 1303838 1143619 1324378 1244673 1217845 1158891 1266657 1139409 1181400 818204 911342 1062849 1020748 1165695 858999 1076686 905119 1208568 1177731 1227116 959352 807613 1172591 2083692 3015432 2946282 3037435 3033682 2988926 1236568 1053533 994277 1145179 Indole-3-acetaldehyde 0 17679 0 47062 7295 94800 69547 60974 0 0 0 0 0 0 48282 70856 66909 9787 54266 0 12488 10867 92649 63061 95814 9965 22411 12248 37298 28813 8003 28590 15714 50186 43661 9545 48798 32876 0 0 0 0 0 146983 76650 78245 67844 80568 74982 9351 10347 8670 15565 P-DPD 79410 104381 127335 95521 152543 146050 127021 103753 0 0 0 0 0 0 109500 123639 113859 147568 107142 108098 149078 119380 123737 120138 123297 107533 137403 120858 116153 78542 95295 99092 119178 96327 89443 116403 101934 117684 123315 116836 93865 74244 120560 76850 157061 151777 159271 152565 157718 139772 111346 115938 110623 Asp-Gly 20317 55330 38580 44426 47621 58487 79921 54689 3355 0 0 4709 0 0 45430 43480 38504 46296 25463 23965 34866 28493 56728 50681 46587 34195 38844 35273 35030 26787 25012 26873 33411 83517 29568 35613 24055 44711 30125 31171 23865 26031 40535 119522 121220 132116 136815 132297 133540 43995 28263 34107 33938 D-Galacturonate 28921 38018 44370 45433 50521 74765 107005 49402 0 0 0 0 0 0 55589 38509 53491 52836 40795 37071 45598 44003 54121 62558 41064 56041 65052 44337 52908 34774 41479 41390 43921 44010 37383 39337 35481 42796 51709 45585 28916 41795 45508 116107 211710 221330 231625 231190 244733 56865 34671 44486 57730 Octadecanoic acid 5160503 7691091 6526484 7139908 6050236 8532278 8394668 9412375 788473 967631 948153 1138672 1081321 960557 6444062 8098831 7962099 7025783 7346408 6342488 6658735 8467427 6719340 7210742 7059268 5930143 7257947 6420868 7874215 5445098 5911774 7890537 6806445 8632297 6229811 7196021 6772460 7447202 7189889 7493581 5304560 4246317 6024345 17700000 7351179 7577767 7156700 7529047 7698542 5753869 5886715 4875433 7011289 Phosphoenolpyruvate 32174 62537 43675 64490 42089 81646 92669 114724 0 0 0 0 0 0 63369 62416 69670 45663 58533 34397 48086 51364 75190 73522 63552 62409 59585 48474 62903 51376 37997 79257 52258 95235 39907 40077 48642 69092 46699 52634 41228 28229 42352 82971 107850 95187 92157 103753 97994 48069 33451 40637 50402 [FA (6:0)] hexanal 271969 364955 207043 111424 132231 397135 267903 55469 0 0 0 0 0 0 252988 619865 228532 438197 197463 188903 85688 423005 205903 131595 241020 116946 169966 296880 246549 180276 246517 389464 235225 54324 354086 657548 200000 216516 569844 128867 68550 122690 247322 129979 85815 85179 83617 94873 87988 84645 204631 356543 97525 (S)-Lactate 14600000 24100000 19800000 21300000 20700000 28300000 23300000 25300000 30548 38963 45047 39300 49543 48903 23400000 25300000 26200000 22600000 19000000 16300000 22200000 18100000 22700000 21100000 25000000 20000000 21800000 20600000 20600000 13200000 15200000 19800000 19800000 22300000 16500000 19000000 16700000 22700000 19300000 18200000 16600000 13000000 18200000 35500000 23000000 23300000 22700000 23500000 24100000 22500000 19300000 20100000 20300000 5-Methylthio-D-ribose 0 0 66987 18045 53082 47235 56601 34418 0 0 0 0 0 0 41355 23876 43106 51246 22758 22249 29461 33346 40587 38590 21401 51774 43917 31990 38652 13550 17528 18918 42213 34602 17094 48124 22184 0 46450 40903 16104 13282 39025 242680 76519 78908 36969 66992 64447 68552 48639 41809 20812 1-thio-β-D-glucose 572391 719637 996870 617087 1061839 1123376 1045489 742177 0 0 0 0 0 0 865516 814119 838211 910651 754184 689475 837634 820521 980731 951191 772235 877410 882651 828443 933812 675625 711581 643488 912043 681183 641853 838835 681842 751422 801933 942340 644208 627182 793305 141427 1751687 1753257 1770365 1743942 1705990 988445 779313 974239 791550 3-Phospho-D-glycerate 90781 238997 95525 284701 100523 214875 283876 440422 0 0 0 0 0 0 199639 237094 280337 117688 155055 110993 122457 136276 233876 287605 235589 138589 169215 156689 169296 185383 119516 256176 136104 412361 133220 140713 171224 220274 134997 140707 85941 65207 120214 348737 448199 447062 433542 477289 412190 100791 98199 91341 147166 sn-Glycerol 3-phosphate 101807 176801 194363 181989 278249 352057 383974 284233 5489 0 0 5911 0 0 240092 227207 260817 223365 174816 148295 213626 179142 253947 267646 234955 211168 240939 203357 217492 147161 187585 204028 196452 217153 158287 205271 168731 214564 196688 169057 122585 139294 187998 406040 652985 632303 667487 649762 667785 257991 185826 189759 219272 (S)-Malate 2706729 6238669 3969189 5144923 4078973 6674017 6799699 6498952 130422 86331 79784 124946 81988 89188 5203896 5707281 5125249 4311414 3458887 3282842 4134564 3528885 5992978 5922601 5752678 4491687 5448894 4438947 4941533 3515667 3467627 4577108 4685652 7201231 3493471 4158429 3687972 5064276 3696229 4585344 3751894 2752766 4590695 6810244 7399169 7385885 7537901 7557072 6968326 4800272 3722169 3764821 4373195 L-Aspartate 1585785 2772644 2888982 3156814 3069505 3589222 4902301 3110342 20055 5466 5416 21971 11667 5067 2710078 2643120 3029184 2751418 2146370 1921337 2702799 2230325 3095175 3178984 2783590 2698603 2998004 2586804 2917571 1966971 1973976 2362270 2434578 2842293 2093161 2330926 2037579 2541456 2479059 2814600 2020801 2117686 2800296 8960881 14300000 14100000 13700000 14200000 13400000 3310930 2204124 2633305 2629333 Glycerophosphoglycerol 98109 160105 202670 139678 222900 229829 191757 162391 0 0 0 0 0 0 178065 165590 158418 214032 165472 156947 208149 166350 189545 167824 168968 170385 192836 177941 178023 128038 158696 150747 164560 137289 142825 182581 136311 166135 189848 159879 141801 124115 173133 100543 302045 278884 275109 274259 295365 225838 157379 179332 162794 cis-Aconitate 130727 226022 195390 246116 153911 241410 237864 270870 12799 10463 6597 11307 10668 11056 221656 275779 262461 201252 191807 146392 206037 186916 218147 196515 202914 184737 208218 184739 174667 136462 142885 222113 208604 223272 149569 198229 167699 232663 199464 204519 176818 113172 189444 189445 230631 256770 246227 254459 234583 177085 173526 157665 212784 Dihydro-4,4-dimethyl-2,3-Furandione 0 0 0 62334 0 34263 35177 66643 4977 0 0 3783 0 0 46990 50780 75944 0 46240 0 0 0 52633 41619 48313 0 6499 7910 12504 28947 0 0 7208 41831 13382 9504 36379 0 0 0 0 0 0 144449 80821 70885 65983 61888 57593 0 0 8137 8521 2-Isopropylmaleate 115831 166594 167233 134210 150664 166896 144006 138536 81285 69574 64801 70337 87105 70020 136190 138641 178183 125893 118560 94106 204640 131314 184293 144261 164732 128271 170086 165965 123800 104264 149260 128281 160634 152621 127834 176584 125324 155088 137756 151845 126404 118195 162902 251231 190674 179033 173996 181489 218267 188333 151248 147754 129978 AMCC 61594 106519 93663 113440 93722 170965 158153 170142 0 0 0 0 0 0 104964 148777 178087 103819 130251 89521 106613 104449 169039 123911 124248 74845 115140 92925 127617 69107 68053 81447 101838 129085 73252 82573 105568 100814 75868 90387 73332 76597 86436 200434 126493 121738 123235 132935 145184 115095 83504 96751 88620 Ala-Asp 23986 70941 48839 45761 68484 78329 84556 61475 0 0 0 0 0 0 54047 61602 46757 54552 47805 36830 64341 44035 80249 59274 57905 49082 59165 49999 50414 43217 33781 47884 48741 85048 36380 40282 36314 60833 46570 41559 42661 31962 47687 135432 117303 126692 121969 135619 138459 59672 39182 44753 46554 FA oxo(7:0) 53725 119414 123710 87666 132497 96819 116594 102719 27840 42849 36306 27316 22161 34310 117956 121573 115217 124513 95124 84208 116506 100150 144656 107833 105801 97435 133394 100375 95829 63172 82552 106509 122218 94525 82254 121033 73040 126318 105199 123178 88026 50861 123762 463120 144721 130725 157410 124845 123914 131562 99839 58353 84077 Thymine 41379 63402 67912 73869 66410 74435 75016 55270 0 0 0 0 0 0 95295 96107 126846 85390 39174 20360 0 57738 108148 128154 74154 64122 105791 65875 75131 33990 57494 67222 72447 74592 24341 71145 40179 49061 51081 58691 42720 35816 65217 98740 138892 134741 126310 117592 128383 85680 67250 61065 70200 (S)-Dihydroorotate 10972 26988 25466 28510 884284 964311 889381 752219 0 0 0 0 0 0 25662 30782 38882 31964 29168 23604 23887 30132 33058 27392 27772 21558 28961 31997 24233 19191 23572 20272 26720 31684 19985 24968 25065 26666 25061 28276 25912 27479 28394 182042 215156 212256 225858 229340 217398 35982 22877 27262 25370 Thr-Ser 52948 99893 66508 77408 15057 15965 14661 15676 0 0 0 0 0 0 19953 17404 14491 21802 0 0 0 5659 14638 13542 14098 7852 15808 14733 17111 0 0 0 12360 6124 7680 15284 0 0 0 92546 93075 69037 106609 23296 29080 35939 33350 29555 36305 15266 13427 16609 12898 FA methyl(6:0) 49407 82088 62818 84096 81707 104726 91793 88802 44101 41197 41270 45105 50436 45405 84887 89813 98466 97085 95580 59142 75442 73979 100229 100761 92114 61505 83061 67014 84254 62019 57200 76522 63127 74144 71350 84311 77448 68962 91210 78004 54143 49383 67461 166898 124649 104511 131562 128653 124949 87136 64599 79830 59587 FA hydroxy(7:0) 54859 114134 49053 60595 40998 67695 54931 69040 22831 14469 34269 26554 15459 22239 43864 123897 58737 133879 63127 40546 58848 73859 45903 45058 50604 44165 53630 50776 60108 31763 40120 61105 50400 48427 82689 76253 26897 44893 133437 53140 34737 30975 46642 136733 75698 34865 33000 73378 81507 39202 35807 65066 38269 2-Oxoglutarate 878500 2540504 1382886 1866027 1582621 2139682 2828355 2935497 6755 0 5146 11361 5416 5949 2093032 2039216 2024983 1599197 1498751 1232074 1833435 1354419 2334584 2137820 2189453 1530026 1770090 1553123 1626894 1196143 1166272 1643911 1490548 2893527 1142468 1572349 1346496 1910861 1324212 1342224 1041570 860335 1344673 2897128 3077813 2970236 2983362 2878975 3179490 1757677 1338587 1360785 1405133 5-Oxoproline 4318283 7326090 6889330 8587931 5952273 11100000 11200000 10300000 52344 34493 33210 63385 36591 37690 7720063 8680546 9321317 6790610 6435633 4838918 6131959 6732812 7598538 9249643 6609067 6267911 7673540 6056660 6975883 5060552 5130336 7119856 9196895 9927069 5147465 7165993 6098739 7836178 6231440 8660904 4914134 3794606 6482026 14400000 14800000 15700000 16200000 15900000 15600000 6141151 5442637 6015408 8052684 para-Trifluoromethylphenol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1093588 36116 528695 587385 604029 577223 3311751 2598435 2028379 2831508 2-Benzothiazolesulfonamide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130892 59787 64129 71949 55390 57138 0 0 0 0 2-Hydroxy-6-keto-2,4-heptadienoate 0 63185 78002 65296 61776 82118 64385 117291 6204 0 0 5893 0 0 69188 85114 70216 69555 60783 76635 0 72204 78933 86889 63866 0 61664 68668 67982 0 74909 59865 59383 85287 59433 0 0 82551 75881 51120 66617 0 58381 117036 83923 84377 74225 79841 80778 104394 49018 59167 81446 Benzyl sulfate 835934 1232689 677852 1246694 605627 1121208 1028127 1523424 0 0 0 0 0 0 956985 1298333 1265936 729270 957569 799443 769159 854321 821722 1027190 1120144 763609 920961 758136 815785 732066 629871 1320732 912174 1265357 818796 827382 892300 1225364 817917 945356 738984 511247 727447 1387745 885834 866997 863031 848172 939139 648250 756448 587719 998491 5-Acetyl-2,4-dimethyloxazole 1039901 1304275 1846976 1453878 2316405 2153005 1718889 1966457 0 0 0 0 0 0 1628886 1541298 1504657 2074501 1826211 1717797 2016925 1728873 1958629 1544334 1902588 1811394 1917801 2063877 1983965 1069151 1196287 1100632 1456607 1612581 1326543 1415261 1099638 1379488 1649515 1404487 1215014 1337156 1461972 1717079 2245805 2172552 2323327 2185064 2160764 2235209 1568854 1850672 1439133 C8H11N02 329772 653996 814919 652084 945822 1034037 1074434 1080563 29880 34873 21718 30345 23341 30426 844434 793562 835909 916682 889805 688505 960190 795691 1199877 933300 872721 776468 883632 787593 799418 429745 509532 469862 580553 819320 506204 629879 546398 633853 659467 634148 519053 491009 572311 1975130 967939 1245920 1044317 988013 995853 927527 724678 649455 642718 2-Octenedioicacid 56271 103534 118079 83826 118437 92846 120228 91649 62180 55028 45047 51185 61724 61432 98306 99639 113106 98729 69163 69810 127704 115771 115483 104162 101282 98160 112529 99239 86697 56082 79459 93736 120885 94955 72163 94871 78549 132026 107769 122842 70172 61298 103222 100670 107293 110049 113458 96326 102725 110747 87617 81729 67372 Arecoline 132955 172941 190235 154238 164739 200088 159539 150031 102756 125028 106471 115685 118981 124608 168745 165123 170351 166410 162500 140594 160109 150136 155016 150242 175060 154350 177396 172167 171557 119746 165132 172295 159187 181061 143012 164104 144054 173268 152011 160334 137181 150636 159954 184850 158574 177790 161785 176727 160148 169205 161985 156326 147432 N-Acetyl-D-mannosaminolactone 26160 55168 57663 54016 75473 123672 112891 63448 0 0 0 0 0 0 66156 43932 70939 81203 46054 38333 58125 51237 85417 111277 85509 46617 58386 54979 70282 41165 37544 53795 65868 68261 36851 61281 46626 48369 47498 66202 46161 21502 54289 20502 77138 58280 87225 76955 86925 54477 42393 49007 58502 FA (8:1) octenal 2265852 3067993 1257078 1107361 1842080 2484056 1512477 843124 4109 0 0 4393 0 0 1309129 3690035 1096319 4746414 1083370 957907 1561303 4230350 1664868 1300210 1394470 1334741 1924798 1822950 1571232 1008589 1510621 3135426 1315610 528752 2846706 4505814 1315981 1391034 5156693 1709809 497385 1048394 1289885 1350077 863359 20239 875830 833293 836571 1112328 1376049 2482931 1312994 FA (8:1) 11069 40798 21866 49759 11085 54889 38067 57283 6869 10646 9100 11379 10006 7981 45340 54490 60633 23430 48120 11987 17315 21411 50288 46529 56575 18253 26914 11601 26714 25033 18100 15810 10372 37204 24117 19819 37459 27525 23957 24988 15733 11592 21953 102695 51746 55355 55062 59703 61398 25373 23009 24219 20997 FA oxo(8:0) oxo-octanoic acid 56512 76725 75394 75805 76185 67056 80568 58699 49510 57063 69734 61819 52927 51646 95024 67440 75214 82085 48763 76494 77215 72385 73952 82760 83679 72500 80209 62006 67483 70140 70124 71136 67715 89584 64471 76547 65370 67565 64485 73697 65815 52933 104033 75101 75329 63639 71801 85027 77956 89985 74890 85106 67039 N-Acetyl-D-fucosamine 66157 108307 156888 92710 174454 177850 161885 113733 0 0 0 0 0 0 140565 137585 119918 158376 128045 97986 147092 140073 192677 146644 113984 120535 156027 149381 152079 95896 112505 105277 162298 117411 92379 136642 113356 115084 120028 150578 112670 90370 157303 162727 247517 252497 250313 233834 255039 177305 100267 144015 139974 N-Acetyl-D-glucosaminate 71668 105334 130290 94938 148419 144467 121442 111372 0 0 0 0 0 0 120868 116466 107197 128640 120737 110554 139794 131386 133465 114956 138723 114169 127079 119922 135134 87064 97216 99691 122957 98202 109986 136773 94861 117633 122476 119923 101663 94647 120984 81358 156930 160054 166244 161163 159397 146322 127521 127645 123885 D-Fructose 1821844 2094814 2244926 2093787 2100631 2524169 2009634 2213482 12025 14353 13004 15424 17380 14058 2025246 2420508 2232697 2308786 2180994 1863507 2278349 2241426 1930850 2201721 2431272 2057505 2372883 2167091 2237844 1483243 1707563 2060039 2346859 2047673 2037601 2152739 1917210 2131813 2222608 2313120 1854454 1731417 2236428 1392359 1513597 1593364 1527934 1454621 1588367 2238616 2157980 1999579 2378506 Met-Ser 480205 561627 405907 601162 329437 620567 496526 748428 0 0 0 0 0 0 430809 681238 531091 418635 543614 487906 518055 477524 352026 441176 703573 543661 537686 483135 507885 362624 303097 560421 403942 465003 570588 492820 585053 528088 610864 401673 480296 377220 566630 178655 163326 140971 225485 136188 133501 350138 485717 296817 601907 N-Acetyl-D-glucosamine 6-phosphate 9600 22017 31415 27186 33755 45587 55704 32153 0 0 0 0 0 0 30361 28564 30392 32337 25124 21404 32012 27808 32829 35108 29804 28851 44003 37166 33005 26329 24962 25292 27753 28579 24889 26924 25324 22403 26342 42108 17234 21407 32530 43473 79116 80259 100564 76594 80256 37118 30352 27387 27194 FA hydroxy(8:0) hydroxy-octanoic acid 80380 150847 159179 91789 108850 85726 109821 130122 50421 55910 41349 56468 45708 56509 108874 129575 118690 180799 56784 87848 120287 87934 129547 146209 139320 93144 117857 109698 80585 62453 82161 103872 99572 102502 97702 108454 85381 126815 105704 142490 87638 86645 118563 143062 119414 116380 128006 132761 132495 138851 93794 103980 74598 L-Cladinose 35780 58518 46671 28963 26323 41958 34750 60567 12093 0 0 5682 0 0 33153 59020 25405 76260 18397 32149 32599 47943 25587 47548 19441 45333 37847 26717 22169 18946 26304 54143 26423 30441 53502 71918 22486 31009 117208 34869 26492 11125 37025 59469 86779 74552 73314 82695 81551 42689 20871 52662 31718 D-glycero-L-galacto-Octulose 90370 119703 121777 99733 154914 146435 113977 101368 0 0 0 0 0 0 116579 118679 107952 134023 117890 118002 137246 124375 154047 113068 129403 116081 124811 136310 138093 85631 105890 117608 111930 104878 106449 109688 100509 129414 116261 107235 113960 112563 119676 91409 135910 126975 125585 125339 126771 148232 126970 127513 115088 2-Methyl-4-propyl-1,3-oxathiane 40161 68941 42986 71234 37609 61757 59808 79757 0 0 0 0 0 0 64049 70888 69868 47530 54812 45239 50832 48538 62617 79428 60732 56387 50049 55640 56084 50461 36329 80126 47128 84282 52704 57956 52733 68326 55284 64531 39980 35132 52131 137906 57053 59906 63571 73013 60423 45458 48302 40485 54765 HEPES 392000000 570000000 376000000 614000000 282000000 603000000 646000000 752000000 96097 97099 162175 270259 217449 91205 518000000 604000000 684000000 373000000 455000000 310000000 365000000 396000000 421000000 574000000 500000000 390000000 493000000 376000000 435000000 359000000 296000000 524000000 527000000 671000000 401000000 428000000 460000000 551000000 401000000 563000000 340000000 237000000 383000000 750000000 568000000 570000000 579000000 595000000 572000000 302000000 354000000 309000000 504000000 D-Glucose 6-phosphate 617219 1189251 1028821 1013531 1139266 1288099 1291775 1213081 0 0 0 0 0 0 1181325 1218042 1197178 1147065 963445 904055 1219960 1004891 1150852 1142766 1075708 1020734 1129502 1037189 995689 791592 831298 948150 952907 1263801 771928 1019282 928237 1158274 991100 989752 792163 705046 1009831 1600968 1908864 1935930 1864190 1916857 2018817 1150764 955520 997784 973922 C8H6O4 1309204 1625321 1757674 1842415 1948360 1874473 2532062 1709102 1747098 1522513 1474411 1839869 1464691 1471181 1707959 1634242 1683550 1746771 1784410 1772659 1690982 1786494 1684317 1720100 1693763 1603908 1730505 1700442 1814801 1703987 1741571 1738503 1715124 1649758 1644177 1739235 1750771 1658131 1693015 1751634 1713165 1677774 1763976 2000462 2607886 2779619 2656075 2629100 2668589 1725365 1740481 1813120 1826184 mercuriphenyl acetate 0 57428 56249 73841 77053 144832 249216 101472 0 0 0 0 0 0 66154 69370 89778 47300 45114 22475 55223 56569 87369 105176 66425 51973 83066 68412 61541 45500 36156 53927 102339 96810 24087 79456 55535 63741 48123 110798 0 0 47666 857469 1775583 1874172 1885115 1793587 1907342 55449 25111 51174 49951 Clavulanic acid 19695 22564 69234 40108 89750 94819 50207 49837 0 0 0 0 0 0 56953 59179 42816 81636 71972 68165 55356 74317 82601 45414 33093 60928 59077 77257 69744 33748 41113 15516 59430 44008 58907 56295 66949 50906 42392 62473 46180 44737 39642 143129 49836 47769 35084 34376 30539 79850 67441 71324 43828 Mannitol 7449807 10100000 11700000 8992943 12300000 12700000 11000000 9869201 94654 104077 109229 96600 112368 107133 10600000 10800000 9941544 12000000 10100000 9841190 11700000 10900000 11300000 10400000 11700000 10500000 11400000 11000000 11400000 7977235 9769221 10100000 10400000 9267503 8854054 10700000 8775415 10600000 11200000 10400000 9709428 8260707 11100000 8461612 12700000 11800000 12300000 12500000 12000000 12400000 10400000 10400000 10100000 Citrate 768263 1471607 467104 1465495 286571 459887 731143 1624042 81175 70947 66103 81148 63600 44520 744505 1106312 1410903 412241 534551 430493 449648 543379 518360 979553 652227 483555 576206 481341 433462 673540 480971 1654044 857089 1446929 621253 704874 737802 1090646 578484 898156 624502 364531 629212 610586 672887 710479 705236 626556 626071 372955 562748 343291 714251 N-Succinyl-L-glutamate 32548 68613 69940 83447 60140 78219 109359 93685 0 0 0 0 0 0 79569 81554 125685 73742 73027 56378 72883 68864 111895 98089 80875 70010 83908 80565 73693 63174 66620 110413 85217 106349 49826 66310 62972 114884 75283 99980 44674 38098 67887 58681 163388 154815 209384 85878 180749 82264 60661 64391 74827 Furfural diethyl acetal 13718 57216 11965 109419 9582 63710 59633 153076 12056 8842 10321 9805 10227 11838 98596 91002 104746 10618 83083 0 10763 10089 104065 77017 85645 10136 9719 12379 23245 37931 10642 33360 8959 70243 19779 10057 41848 29510 13732 9891 11324 8379 13321 185107 106740 113475 107750 101251 85616 19230 10695 11376 9705 Monoglyceride citrate 32534 41431 62923 44997 65736 68721 67289 44251 0 0 0 0 0 0 45808 46460 56545 53614 32465 29482 41956 42541 47143 51328 36421 51690 52290 50263 45475 29051 35063 43651 61769 64842 37909 60140 33263 43990 45547 53656 46364 35084 52451 21482 141568 150288 148195 160473 151197 57482 40013 57744 54403 FA (8:0) octanoic acid 236574 314427 273664 239171 280986 280299 302510 266546 238434 225993 250185 245527 245790 237068 253445 353800 278077 383653 287795 221292 272361 304493 320866 294595 298539 246146 318943 235143 295656 197187 225812 299588 254416 253883 335852 336779 329152 267999 342690 256509 232918 211157 305901 621876 256257 335189 358494 285569 251791 299667 230243 288849 260900 9-Oxononanoic acid 94153 147266 117423 78403 132003 127883 118012 116791 92538 98590 104668 90419 100174 89890 99671 115049 113007 142475 102752 89258 120163 127309 133158 120119 117283 105924 133645 106530 126472 81786 84972 121916 96533 115229 102358 126250 108649 98202 167716 103190 81965 74507 116826 157508 118996 125924 99661 107528 116200 139335 90146 116487 92913 2(alpha-D-Mannosyl)-D-glycerate 27312 53625 57666 44524 60883 66662 61239 50386 0 0 0 0 0 0 53051 44354 47408 56307 51200 42310 60496 50094 56854 51118 50370 50091 53205 45178 60988 39718 41651 41440 59268 44370 43484 52977 35614 45129 57801 44927 39011 37142 50792 99608 162341 151995 161635 160671 166405 66400 46654 53488 45158 D-4'-Phosphopantothenate 34653 51631 53625 40115 46703 62971 55578 54501 0 0 0 0 0 0 46472 57569 56433 52375 40707 35805 51919 55026 60534 58525 51824 48754 58465 69349 57329 34858 42344 41684 57315 46398 44256 51742 45096 55962 42447 62747 36902 33513 44752 84025 123340 110531 109415 117167 114620 57444 51127 42050 56551 FA hydroxy(9:0) hydroxy-nonanoic acid 56642 132136 79039 37001 58994 60048 46644 78692 52324 51352 55453 46393 49165 42062 38165 111397 51734 118960 46165 38089 73600 92609 42143 37125 50524 44449 46567 44856 61274 49980 62002 88044 49222 49340 154392 87997 35409 61303 364905 33332 43273 33735 76052 182977 100900 100060 103036 124155 100980 58796 31702 102332 37593 Hydroxymethylphosphonate 52458 91125 102518 105059 138835 123132 125442 163238 0 0 0 0 0 0 120072 111713 137474 144683 95525 93429 123028 120786 152631 146110 132311 120296 141269 122900 123787 88941 62619 71438 95075 123004 79528 88977 76913 91747 111950 92313 66296 74535 90805 103827 178355 164482 182454 170573 183097 150296 92442 109154 94256 Sulfate 17767 28628 24300 0 24740 23987 32771 0 50100 20311 19952 52089 23721 21333 23949 0 0 21290 22321 21575 20541 21608 25391 0 0 25375 27727 18435 22065 24786 27845 0 18072 32710 19767 22084 20948 27839 23026 20496 22508 19246 25288 236204 349749 346111 352985 351647 396264 22600 20831 25614 20960 metabolite_name KEGG ID m/z Retention times 4-Hydroxyphenylacetylglycine C05596 209.0688304 7.079472972 4-Amino-4-deoxychorismate C11355 225.0636738 13.7651804 Orotidine - 288.0594113 12.6891759 UDP-N-acetyl-D-glucosamine C00043 607.0810222 15.29590065 Linoleate C01595 280.2401817 3.65261925 [FA (18:1)] 9Z-octadecenoic acid C00712 282.2557959 3.637127878 Taurine C00245 125.0147413 15.33335974 Thr-Ser-Ser - 293.1225627 14.82034418 D-Ribose 5-phosphate C00117 230.0191905 15.83198234 2,7-Anhydro-alpha-N-acetylneuraminic acid C04521 291.0953798 12.54956188 CMP-2-aminoethylphosphonate C05673 430.0655556 15.10679807 CDP-ethanolamine C00570 446.060449 16.26954199 Met-Cys-Cys - 355.0687217 18.6192949 N-Nonanoylglycine - 215.1521847 7.011132068 Secobarbital - 238.1316758 6.993660613 1,8-Diazacyclotetradecane-2,9-dione C04277 226.1680124 6.945939347 3-Oxododecanoic acid C02367 214.1569059 3.90923016 Ile-Ala-Ser - 289.1637221 11.08981488 Galactinoldihydrate - 378.1372095 13.85508632 sodium dodecyl sulfate - 266.154901 3.568883343 FA methyl(14:0) dodecanedioic acid - 244.1672956 7.117083863 Miraxanthin-I C08554 358.0837031 14.94794628 (S)-3-Methyl-2-oxopentanoic acid C00671 130.063004 7.106020127 alpha-Irone C09690 206.1670138 3.90103102 7E,9E,11-Dodecatrienyl acetate - 222.16198 6.665376158 D-Gluconic acid C00257 196.0583413 13.86670492 FA methyl(15:0) tridecanedioic acid - 258.1830219 3.956334252 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol - 256.1208299 7.070042978 Caffeic acid 4-O-glucuronide - 356.0743944 14.3374111 L-Histidine C00135 155.0695018 14.29473444 FA methyl(14:0) C16665 242.2245761 3.700142232 (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid - 315.1045482 14.81155544 FA(16:1) C08362 254.2245272 3.691501425 FA oxo(16:0) - 270.2194342 3.826309192 xi-8-Hydroxyhexadecanedioic acid - 302.2095371 3.859301417 FA(16:0) C00249 256.2400938 3.672998573 Phytuberin C09709 294.1831076 3.794456323 Quinate C00296 192.0634851 12.98714658 N-Undecylbenzenesulfonic acid - 312.176039 3.562765542 FA methyl(16:1) - 268.2401251 3.669777872 FA (17:0) - 270.2557258 3.647645407 Kinobscurinone C12391 306.0522916 14.20525704 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan - 356.0533284 7.041133347 Tyr-Tyr - 344.137335 4.191100638 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid C06427 278.2245275 3.67131787 2-Dodecylbenzenesulfonic acid - 326.1916444 3.544022395 FA oxo(18:0) - 298.251057 3.721832192 FA hydroxy(18:1)] - 314.2457903 3.908817568 FA hydroxy(18:0) - 300.2665998 3.699570408 [SP] Sphinganine-1-phosphate C01120 381.2645665 7.090089083 Tiotropium - 392.0995232 12.8756732 FA methyl(18:0) - 298.287386 3.607352882 Margaroyl-EA - 313.2974958 3.599080668 FA (20:4) C00219 304.2404062 3.62079309 Icosatrienoic acid C16522 306.2562054 3.620448402 13-14-DihydroPGF-1a - 358.2719631 3.872311125 FA (20:0) C06425 312.3029358 3.591901138 Deamino-NAD+ C00857 664.0928141 14.22336348 Ala-Met-Asp-Tyr - 498.1789653 10.5561023 Atovaquone C06835 366.1024243 3.677378337 Docosahexaenoicacid C06429 328.2405257 3.605244667 [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid C16513 330.2563055 3.608269183 [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) - 484.2798831 3.691935897 Ala-Leu-Trp-Ser - 475.2427765 7.104514628 Arg-Lys-Pro-His - 536.3188866 28.31865227 LysoPE(18:2) - 477.2852035 4.273420292 LysoPE(18:0) - 481.3162658 4.233794858 alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene C15066 344.177879 3.841932047 Ursodiol C07880 392.2918921 6.806530192 Bile salt C01558 408.2874987 7.065349335 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine - 523.2909313 3.94798921 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) - 510.2953922 3.657599065 PS(18:0) - 525.3069563 3.930096778 [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) - 512.3108899 3.633561853 Ile-Lys-Gln-Tyr - 550.3123679 27.85897985 Chenodeoxyglycocholate C05462 449.3144813 4.339153285 3a-7b-12a-Trihydroxyoxocholanyl-Glycine - 465.3087075 4.785391347 C27H46O4S - 466.3116572 3.461561868 LysoPE(22:4) - 529.3160997 4.117546082 Sambutoxin - 453.2886902 4.342884957 [PC acetyl(18:2)] 1-(9Z,12Z-octadecadienoyl)-2-acetyl-sn-glycero-3-phosphocholine - 561.3432375 3.746548287 2-Hydroxyethanesulfonate C05123 125.9987127 11.42935449 Trifluoroacetic acid - 113.9929167 14.59225632 PE(30:4) - 655.4204213 7.076622073 Cer(d36:1) - 565.5434462 3.623985958 PA(34:2) - 672.4727743 3.48342404 PA(34:1) - 674.4891983 3.483139102 PA(36:4) - 696.4731141 3.500761908 PA(36:3) - 698.4887012 3.470508987 PA(36:2) C00416 700.5041221 3.469388795 PE(34:2) - 715.515062 3.697152892 (-)-Jasmonic acid C08491 210.1256215 3.997185922 Tetradecanoic acid C06424 228.208843 6.783891673 3-Amino-2-oxazolidone - 102.042857 7.064345655 UDP-glucose C00029 566.0554192 16.69042107 [PR] Abietic acid C06087 302.2246807 3.643871388 PG(34:1) - 748.5254997 3.426794248 PA(O-38:5) - 708.5091762 3.455490068 PE(36:2) C00350 743.5468473 3.650862493 PE(36:1) - 745.5608097 3.618083645 PS(36:4) - 783.506109 3.49624136 PS(36:3) - 785.5219576 3.491785915 PS(36:2) - 787.5376965 3.492650972 PG(36:2) - 774.54213 3.420428863 PS(36:1) - 789.5526783 3.48848047 PG(36:1) - 776.5564168 3.422270208 PE(38:5) - 765.5306722 3.615175792 PE(38:4) C00350 767.5460576 3.611234893 PS(38:6) - 807.5052903 3.495082073 PS(38:5) - 809.5216197 3.483419893 PG(38:5) - 796.5254165 3.42016603 PS(38:4) - 811.5374315 3.481935272 PI(36:4) - 858.5259117 3.489101297 PI(36:3) - 860.5409644 3.495089757 PI(36:2) - 862.5587927 3.499820832 PS(40:5) - 837.5525727 3.478070528 PG(40:5) - 824.5566511 3.425313148 PS(40:4) - 839.5682005 3.475072773 PI(40:5) - 912.5744218 3.48430835 Uracil C00106 112.0272293 7.056838778 2-Oxobutanoate C00109 102.0316567 14.81212669 Pyruvate C00022 88.01598698 8.56833302 meso-Tartaric acid C00552 150.0165047 19.81430752 D-Ribose C00121 150.0528847 12.21486092 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid C01620 136.0372622 12.78541547 2-C-Methyl-D-erythritol 4-phosphate C11434 216.040015 14.26513523 N-Carbamoyl-L-aspartate C00438 176.0433834 17.321705 dihydrogeranylgeranyl-bacteriopheophytin - 884.543734 3.491182685 tetrahydrogeranylgeranyl-bacteriopheophytin - 886.5595159 3.487896157 2-Decaprenyl-3-methyl-6-methoxy-1-4-benzoquinone - 848.6666759 3.927183645 (R)-2-Hydroxyglutarate C01087 148.0372185 15.65967702 3-Methylbutanoic acid C08262 102.0680097 7.04504712 L-Rhamnono-1,4-lactone C02991 162.052844 7.96530742 D-Arabinonate C00878 166.0475435 13.40715634 D-Glucono-1,5-lactone C00198 178.0478325 12.39790382 D-Fructose 1,6-bisphosphate C00354 339.9963625 18.34294637 D-Mannitol 1-phosphate C00644 262.0452683 15.38034965 D-Sedoheptulose 7-phosphate C05382 290.0404075 16.38744613 sn-glycero-3-Phosphoethanolamine C01233 215.0559391 15.42705905 3-beta-D-Galactosyl-sn-glycerol C05401 254.1001387 13.47044105 2-Hydroxy-2,4-pentadienoate C00596 114.0317065 14.81067145 3-Methyldioxyindole C05834 163.0633376 4.730049993 Orthophosphate C00009 97.97685522 18.96005747 Pyrophosphate C00013 177.943291 16.87499617 2-Oxoglutaramate C00940 145.0375142 10.90490802 N-Nitrosoproline C19485 144.0533204 14.32103274 Hexanoic acid C01585 116.0837095 4.778418688 (S)-2-Acetolactate C06010 132.0423166 14.83598763 IMP C00130 348.0472419 15.46557731 Indole-3-acetaldehyde C00637 159.0683904 4.603569055 P-DPD - 212.0086579 13.11997149 Asp-Gly - 190.0591158 16.93024993 D-Galacturonate C00333 194.0427257 14.89629681 Octadecanoic acid C01530 284.2715072 3.622658903 Phosphoenolpyruvate C00074 167.9824681 18.10339407 [FA (6:0)] hexanal C02373 100.0887545 3.907058652 (S)-Lactate C00186 90.03166843 9.857931063 5-Methylthio-D-ribose C03089 180.0456408 7.142849633 1-thio-β-D-glucose - 196.0404944 8.655935532 3-Phospho-D-glycerate C00197 185.9929384 17.3869168 sn-Glycerol 3-phosphate C00093 172.0137169 15.04351688 (S)-Malate C00149 134.0216218 16.5937741 L-Aspartate C00049 133.0375572 15.10877726 Glycerophosphoglycerol C03274 246.0504556 12.82836765 cis-Aconitate C00417 174.0164813 18.62176443 Dihydro-4,4-dimethyl-2,3-Furandione C01125 128.0473543 4.86581721 2-Isopropylmaleate C02631 158.0578802 6.99748101 AMCC C11490 220.0517125 8.69049356 Ala-Asp - 204.0747158 16.60948524 FA oxo(7:0) - 144.0786518 7.069578973 Thymine C00178 126.042916 7.093263642 (S)-Dihydroorotate C00337 158.0328034 11.52817625 Thr-Ser - 206.0902758 12.40882091 FA methyl(6:0) - 130.0993725 4.46029941 FA hydroxy(7:0) - 146.0942715 4.59722013 2-Oxoglutarate C00026 146.0216053 16.24395411 5-Oxoproline C01879 129.0425998 10.40898943 para-Trifluoromethylphenol - 162.0292483 4.268796667 2-Benzothiazolesulfonamide C14181 213.98699 9.930491638 2-Hydroxy-6-keto-2,4-heptadienoate C06210 156.0423056 7.082136637 Benzyl sulfate - 188.0142898 4.438113433 5-Acetyl-2,4-dimethyloxazole - 139.0633287 7.525076597 C8H11N02 - 153.0789796 7.011860323 2-Octenedioicacid - 172.0735516 6.858602878 Arecoline C10129 155.0946226 6.86306611 N-Acetyl-D-mannosaminolactone C03776 219.07426 14.19402082 FA (8:1) octenal - 126.1044465 3.927288573 FA (8:1) - 142.0994206 4.278770403 FA oxo(8:0) oxo-octanoic acid - 158.094304 6.952597695 N-Acetyl-D-fucosamine C15480 205.0949927 10.20650668 N-Acetyl-D-glucosaminate C01133 237.085003 12.60112886 D-Fructose C00095 180.0634858 17.15150872 Met-Ser - 236.0827285 10.57103974 N-Acetyl-D-glucosamine 6-phosphate C00357 301.0564183 14.77692118 FA hydroxy(8:0) hydroxy-octanoic acid - 160.1099219 6.990776403 L-Cladinose C11917 176.1048771 4.607420387 D-glycero-L-galacto-Octulose - 240.0845885 13.98522914 2-Methyl-4-propyl-1,3-oxathiane - 160.0920029 4.637072793 HEPES - 238.0984705 10.5796764 D-Glucose 6-phosphate C00092 260.0296861 17.044391 C8H6O4 - 166.0266203 14.40706326 mercuriphenyl acetate C11151 338.0229052 9.925270023 Clavulanic acid C06662 199.0481023 7.212716287 Mannitol C00392 182.0790766 13.88398252 Citrate C00158 192.0270997 18.826543 N-Succinyl-L-glutamate C05931 247.0690292 14.51103848 Furfural diethyl acetal C14280 170.0943945 3.960377075 Monoglyceride citrate - 266.0642706 11.33254868 FA (8:0) octanoic acid C06423 144.1150239 4.200034767 9-Oxononanoic acid C16322 172.1099744 4.503734475 2(alpha-D-Mannosyl)-D-glycerate C11544 268.0795023 15.08841222 D-4'-Phosphopantothenate C03492 299.0770704 15.26751054 FA hydroxy(9:0) hydroxy-nonanoic acid - 174.1255486 4.203311793 Hydroxymethylphosphonate C06455 111.9925603 14.60905355 Sulfate C00059 97.96742571 16.63603664