database_identifier chemical_formula smiles inchi metabolite_identification metabolite_class mass_to_charge fragmentation modifications charge retention_time taxid species database database_version reliability search_engine search_engine_score peak_identifier Me_01_1 Me_02_1 Me_03_1 Me_04_1 Me_05_1 Me_06_1 Me_07_1 Me_08_1 Me_09_1 Me_10_1 Me_11_1 Me_12_1 Me_13_1 Me_14_1 Me_15_1 Me_16_1 Me_17_1 Me_18_1 Me_19_1 Me_20_1 Me_21_1 Me_22_1 Me_23_1 Me_24_1 Me_25_1 Me_26_1 Me_27_1 Me_28_1 Me_29_1 Me_30_1 Me_31_1 Me_32_1 Me_33_1 Me_34_1 Me_35_1 Me_36_1 Me_37_1 Me_38_1 Me_39_1 Me_40_1 Me_41_1 Me_42_1 Me_43_1 Me_44_1 Me_45_1 Me_46_1 Me_47_1 Me_48_1 Me_49_1 Me_50_1 Me_51_1 Me_52_1 Me_53_1 Me_54_1 Me_55_1 Me_56_1 Ra_01_1 Ra_02_1 Ra_03_1 Ra_04_1 Ra_05_1 Ra_06_1 Ra_07_1 Ra_08_1 Ra_09_1 Ra_10_1 Ra_11_1 Ra_12_1 Ra_13_1 Ra_14_1 Ra_15_1 Ra_16_1 Ra_17_1 Ra_18_1 Ra_19_1 Ra_20_1 Ra_21_1 Ra_22_1 Ra_23_1 Ra_24_1 Ra_25_1 Ra_26_1 Ra_27_1 Ra_28_1 Ra_29_1 Ra_30_1 Ra_31_1 Ra_32_1 Ra_33_1 Ra_34_1 Ra_35_1 Ra_36_1 Ra_37_1 Ra_38_1 Ra_39_1 Ra_40_1 Ra_41_1 Ra_42_1 CHEBI:78320 C3H6O3 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) Lactic acid, DL- (2TMS) Alpha hydroxy acids and derivatives 269.76 1051.8 1148 Synechocystis sp. PCC 6803 14574176 260 8262487 8059511 12474050 6550431 8300399 12921412 9298375 12525153 9547318 9688127 14367820 9712761 11442476 15010262 17815793 10073500 9317360 13915679 11176042 15250583 10307891 10423950 13611049 8976806 6867180 10704463 20365810 17203239 14517383 15988369 11603873 16258718 16071619 17887445 12544254 12768160 12694917 10433156 16481832 15964090 13814963 13195071 11866628 13078119 15753378 12412166 18188078 14304312 11818320 14708294 14224859 9443675 14592544 14124691 4820622 3186587 19034455 13747215 18525751 5758845 3955434 3834857 16543441 24656407 16128111 6006332 4042149 4151643 9514057 13929191 11071544 11171379 4892974 3011847 17681690 18671056 6096748 13138503 3151494 4058088 5896527 8397431 7925624 14580330 5598027 4874868 7814382 12149556 10611013 14205442 5274220 6921595 12744540 12361903 16572654 13203737 CHEBI:27266 C5H11NO2 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) Valine, DL- (1TMS) Valine and derivatives 283.51 1090.6 1148 Synechocystis sp. PCC 6803 272 314 243 43 196 185 4793 3771 3 287 1550 2 462 22 111 2551 2508 157 1675 8 6 108 26 120 25 580 1323 35 1362 12217 7 55 1044 8 7 8623 27 884 68 1 13 606 7019 3312 15168 14823 94 16 4 66668 14636 22 31851 180960 80928 3 3 2 0 1 2 1 0 7 1 1 1 1 1 14 0 0 1 6 7 0 1 0 1 1 3 4 1 0 0 0 147 3 0 7 1 7125 7 2 0 9 2 0 CHEBI:16449 C3H7NO2 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) Alanine (2TMS) Alanine and derivatives 286.23 1098.3 1148 Synechocystis sp. PCC 6803 4191 222 712 28454 5147 233114 138791 5762 0 59983 5069 3116 2142 170388 855342 12440 1885276 1103 10185 0 0 7166 1521 3697 75486 273 15889 1149 0 0 153342 94108 364990 53153 97398 17152 357221 0 123978 0 6896 235216 0 0 0 9819 0 4627 207 0 1340780 62233 117443 164415 0 4534 3928030 5695273 163091798 207508766 114568317 56725727 3235598 4154023 92406727 165661827 136325009 72777303 6361765 3525786 161246119 174442533 113405079 84162606 4688168 3654865 177964587 203344707 73658810 58120003 3195634 3290272 86586976 121028168 79108132 48777707 7613165 8502377 123460397 127181757 99307736 46231070 7300616 10763809 135534417 185834925 82340193 30499798 CHEBI:15429 H3NO NO InChI=1S/H3NO/c1-2/h2H,1H2 Hydroxylamine (3TMS) Homogeneous other non-metal compounds 293.27 1118.4 1148 Synechocystis sp. PCC 6803 10136209 333 11201977 10228180 7032045 7798540 6033640 4030323 1657776 2440810 6106622 1212927 6181820 4780594 8783154 11078610 7815620 9952816 10896803 5926987 6354446 7914231 9056739 8271279 10450150 7772040 4490644 9560901 3980345 3384605 3289372 5425112 23060798 5558281 5665429 4200154 2878011 2893093 6098846 2213822 2714029 1944398 5587390 5789826 8840361 6070368 7806623 2884425 4799872 4540037 9591988 4105159 3509324 4807926 2180266 6351739 32230310 26181083 36748287 41628862 37943047 32183940 24416721 28061675 30492674 41447011 40029364 38268568 26793890 34491642 34083136 36047489 37935742 46591240 35475274 23828986 37301177 43769031 36322893 43229583 29627535 28527256 26957068 27539303 34864312 40749184 36542182 29284784 29684678 38241373 36223791 32283899 36770743 32990541 31605984 37086979 37327837 34646624 4-Bromobutoxy(tert-butyl)dimethylsilane 296.52 1127.5 1148 Synechocystis sp. PCC 6803 443728 491 625673 1119237 249129 372494 320322 656649 238774 307633 540357 991878 327218 478979 524753 647037 453739 221679 1014845 429601 236912 410478 182972 648813 293625 168757 204500 526381 268249 261509 233961 443841 701206 416840 263955 1027537 409648 286823 184059 292803 433374 374486 727745 692071 510372 590524 852414 891601 457674 420912 1107045 554417 444346 960479 808565 467373 90673 90886 84538 87901 13209 3959 919 5769 117051 98618 135053 4660 2347 120919 69647 109017 130887 86005 95023 82523 86471 85931 86754 80692 76048 111705 59627 7705 133388 77719 70192 10392 1381 88794 107902 85832 82427 3607 87332 82861 95727 1678 CHEBI:15901 C4H6N2O2 C1CNC(=O)NC1=O InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) Dihydrouracil_2TMS Pyrimidones 300.9 1140 1148 Synechocystis sp. PCC 6803 63304307 141 18687045 16489209 29529120 17422924 70832122 28637407 77496639 19807155 13603743 20658912 34811507 69767498 23353916 36802824 70607280 23838974 33547614 32602599 36632650 36958875 23641948 51388427 23588979 29296613 23036226 30788477 44200854 9338636 49229215 43519040 6979397 30089315 16656217 63618819 59106905 74317381 36916934 49491948 62551206 28319799 144976398 59569709 62455785 56057952 81968950 126517712 47592247 99439307 134093076 56506824 183511371 66215162 73553734 47134626 4246 2893071 6937 5505607 6642 2459 316 2730497 2478634 3337117 3121 5034 2258474 1828 2490251 3422118 2926798 4254322 3427527 1850448 2899760 3405871 15065 3087145 2181990 2565201 1794 2347502 4125 2318421 2505670 2696820 2019961 61381 1849785 1536334 2026991 56816 2710 8562 1750552 969 CHEBI:26836 H2O4S OS(=O)(=O)O InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) Sulfuric acid (2TMS) Non-metal sulfates 309.37 1164 1148 Synechocystis sp. PCC 6803 31959378 265 16398894 9783215 27340118 13993616 25302499 21448570 105902 0 13911911 525 26095810 20624935 35013924 31822442 34232532 22942996 2647417 10501399 17581505 37644708 25137549 27017735 36841114 19721309 17524762 29496101 16832348 7381937 37663455 15989355 19271 0 12981874 20015582 14520285 8716785 10629870 0 0 891878 22752333 22029140 68647 27028161 317 0 24326168 15256039 231 188190 23569037 19748661 16705839 17348081 756 202 540 312 140 95 564 405 607 712 263 198 893 4 290 841 26 631 534 16603 533 841 813 259 120 429 320 91 550 289 458 480 684 233 526 617 420 1302 836 516 523 147 CHEBI:27266 C5H11NO2 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) Valine, DL- (2TMS) Valine and derivatives 326.34 1213.3 1148 Synechocystis sp. PCC 6803 24241 212 5571 8176 51698 34004 70850 32451 5308 125068 20669 42996 65860 118422 26087 82165 25769 60106 13964 47988 15754 10035 31856 140254 13511 203875 13956 145928 142093 104393 48724 104753 24963 11233 134267 13035 713356 61466 0 91414 48242 163781 10445 47193 53566 115004 12973 126154 24514 8473 61772 267782 380743 39926 77365 94880 970972 1186157 27246433 19109886 8226008 3905717 1010399 1171947 13281208 20985326 10609089 4812156 862258 1031845 14259541 16433519 12140237 5309473 1139789 925915 16643661 17954621 20957902 19231010 987539 816886 11981389 12273969 19299921 13567740 1386577 1705796 12911196 12785000 39146175 22887116 1869844 2204402 14774041 15409504 10529262 4815924 CHEBI:16016 C3H6O3 C(C(=O)CO)O InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 1,3-Dihydroxyaceton (1MEOX) (2TMS) Monosaccharides 336.73 1246.1 1148 Synechocystis sp. PCC 6803 16111836 203 18305439 20765541 9931844 16053812 10377025 28035358 13182301 16675556 23695791 22560895 14821679 12753086 10810636 14433406 11823399 9585649 10938643 12364944 13466383 10143400 8958830 14876214 11406781 10207758 11433468 14636663 17600766 21462019 12493041 13497963 28903656 12975589 18147594 16918870 9938398 13629168 13411171 13816030 11629813 12425813 13171887 12141202 16610428 15019199 17002155 10523765 11940687 10663917 17500259 10949668 12842450 20119828 15606996 13726347 344 1582 7484 3376 5239 363 5 1229 2824 3001 5018 67 3827 3611 2168 2795 4014 879 3321 1458 2302 2026 884 1956 2632 1881 286 1567 102 1435 885 4818 66 1467 3127 333 2188 2719 341 6901 874 127 CHEBI:26078 H3O4P OP(=O)(O)O InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) Phosphoric acid (3TMS) Non-metal phosphates 343.2 1266.6 1148 Synechocystis sp. PCC 6803 55281988 2095 67996267 73008995 31828490 23241205 33323867 75318735 31764162 46940193 60708385 110955077 47173035 37051458 40436964 56477404 33833931 35654225 111882537 38885936 27203860 37787209 32486115 58635971 36291675 29350201 88914264 50269946 30571972 33205273 29168516 32155750 152888636 37564355 30219989 76071283 34018965 30994967 32296353 28968354 31898224 27751435 21948850 22962161 15507649 31109696 39202789 14024720 20150943 30207435 129037196 28083519 26741283 55725454 31399909 29977522 110380593 112838750 169917287 150147054 105091064 108935185 97745595 99531844 109173497 153071235 108511982 118296727 91470514 132946669 160605503 136330957 158256415 147338743 131901570 99717871 153648740 125428690 131256268 161524230 116707137 112441689 118095803 113999640 124958575 137076557 104858804 127676283 105027519 155337233 148979130 126210852 113651451 116280904 107373508 140025202 155529272 131305489 CHEBI:38264 C6H13NO2 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) Isoleucine (2TMS) Isoleucine and derivatives 350.84 1290.6 1148 Synechocystis sp. PCC 6803 2844 151 680 680 2290 973 1135 1222 35225 2329 2058 1995 1416 1778 1226 3157 3578 19876 2801 2941 1145 596 1994 1150 1138 1614 22697 2845 2021 1999 3340 1266 28785 2825 1175 3651 3346 3986 3619 3017 749 4734 1461 4149 8810 1382 84505 13208 1065 1030 167435 7002 5118 68594 21210 2552 210488 236933 8997047 5387452 3077290 909880 220135 306126 3578622 5048537 3760074 1273858 309454 393691 5000852 4891102 4218136 1967413 456743 272999 4679372 5634029 3029321 3753620 437827 208690 3459660 3923856 3727145 2871040 751305 602518 3630249 4257910 6967955 3657872 737315 812313 4546019 4633742 2811528 1724675 CHEBI:26271 C5H9NO2 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) Proline, DL- (2TMS) Proline and derivatives 353.79 1300.1 1148 Synechocystis sp. PCC 6803 43156639 212 46212589 49426929 14864722 4118794 20129999 4409591 668923 1121601 39002914 31758419 12967187 578626 30210544 51993837 23000293 33527195 50585499 3691628 4213020 5068634 31090685 3316685 32650222 3923449 963529 50637332 947900 362190 6625796 1160900 74300693 1362350 1217697 17282702 1441913 1075164 1354014 750197 747244 892812 3363271 593240 35852792 8500882 199904 755471 2821145 2395388 36579144 881442 1082047 583773 252362 2073926 87018182 72391025 97880017 102780979 89529730 78454204 69672934 76727992 82924787 101839486 99840458 94921584 79841128 90704064 95984596 98800348 86825014 95309980 89394977 74108590 98632428 105854071 92692640 100168092 81878400 79014075 76506949 75379537 88158612 91311668 78534818 80082327 78381137 87113979 92224457 80736221 81667123 90856347 78579663 90691077 86168825 85286518 CHEBI:15940 C6H5NO2 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) Nicotinic acid (1TMS) Pyridinecarboxylic acids 354.82 1303.6 1148 Synechocystis sp. PCC 6803 158 416 5977 4002 2372 1542 182 416 5209 1464 0 24535 4435 2214 4064 7050 631 4489 21336 6772 9411 10719 803 371 0 5553 526 22 1252 949 2256 497 47426 401 13865 6612 1107 4244 104 5421 103 3193 5207 8624 0 0 15571 279 1791 6774 2487 81965 13258 12956 5011 1987 115739 68000 1643408 754243 527032 47557 35171 61316 462368 355984 804174 281193 35686 99950 462242 306363 958313 356926 54572 50505 384894 558623 508827 179037 31946 82563 538833 125156 541687 196354 37845 21800 231024 398203 547917 118651 64022 66679 116608 603815 507359 85624 CHEBI:15741 C4H6O4 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) Succinic acid (2TMS) Dicarboxylic acids and derivatives 355.92 1307.4 1148 Synechocystis sp. PCC 6803 125696520 643 98161725 95541702 80508938 104750591 99475275 103743402 93510119 102970105 121182526 111093085 103755834 102074281 89187784 124185561 93680675 78704911 93042761 111812182 107282083 88897410 80113678 122201548 85493564 91377766 113160727 121369722 99000239 89933199 105301150 85892091 100052786 105180574 90254133 100801007 99643222 106995110 82636602 102384043 107993914 103416881 103225942 92324647 111972401 121140212 128538028 104088217 94570057 90713498 99173899 97490283 102182681 131256205 94534923 83311519 114457419 103170236 136176903 148776894 139202103 115917352 102215380 103213789 130276591 145941837 161829114 138564759 106531607 121195902 142884833 138889941 141211214 140584604 114502979 109868685 148012798 152246716 145581680 149077405 108704407 106224698 122109197 121965345 145437558 132798522 106421325 117024821 126443287 128808756 142618740 126525924 113933491 125288070 123751533 136947217 139321681 115572915 CHEBI:33508 C3H6O4 C(C(C(=O)O)O)O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) Glyceric acid, DL- (3TMS) Sugar acids and derivatives 359.97 1321.7 1148 Synechocystis sp. PCC 6803 409979 127 394378 361392 202625 165971 202520 480689 224752 229455 424047 1051090 313363 253352 1065677 1094636 1545912 1016109 1592814 1426980 770149 385855 353764 508381 349767 355751 715578 435164 407856 483083 327471 403255 892213 393637 364359 452952 234385 249773 299365 303923 225535 267999 766929 651975 1241775 1152157 1487430 1590961 991453 1449424 2127100 1626680 1729642 2167749 1990757 1552253 255341 117061 524593 263505 231030 132214 154433 171961 67693 240039 211679 222969 233224 452405 238807 214993 374773 277545 303172 229987 425103 289417 197334 203694 171471 268152 38603 659347 295204 211696 361482 219981 199029 93372 119968 4176 90842 328553 392241 228652 28089 281548 CHEBI:18012 C4H4O4 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ Fumaric acid (2TMS) Dicarboxylic acids and derivatives 366.94 1345.8 1148 Synechocystis sp. PCC 6803 905900 78 860924 1290872 427578 355608 183251 978304 42567 161622 1135299 2289596 232376 81950 111390 613807 244873 301671 2204019 100262 96743 368250 107360 624345 91362 15490 1697982 355455 153449 314827 97536 133671 2638886 67803 103565 1112392 193654 67927 314523 102480 253626 84986 141076 136572 328565 497040 724862 382725 169170 367897 2460193 470136 265618 1168302 314865 243817 564186 540643 993838 4714260 442075 390893 300674 734649 861533 1480162 534717 588694 477702 1162269 809531 762497 1142173 601995 478360 680959 3895393 849387 401698 545401 728037 757010 797826 2486917 485833 545852 776267 782827 682368 980402 601144 432800 795189 672818 690271 854929 508024 1067375 CHEBI:17822 C3H7NO3 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) Serine, DL- (3TMS) Serine and derivatives 369.2 1353.8 1148 Synechocystis sp. PCC 6803 1076966 925 813963 651947 887087 843355 1283534 1958262 853905 560802 1472490 930673 974891 794731 1177405 1048463 1438833 852734 580139 377972 585003 923183 920225 1358920 861027 558229 1341051 1172485 438953 573323 535572 439314 700210 413861 373772 1514103 502531 552485 438256 582070 577329 553464 599541 416502 401594 995352 1190597 1042615 576408 781546 1154459 731098 955351 979624 681347 491392 3894414 4127338 17822675 24462191 2566985 3528720 2440987 3787607 4463000 8716905 2590410 4428752 5524225 4521805 12429340 13087331 3033552 5132060 3836582 4042038 10801170 17237108 13835319 7203319 3531244 3615264 8361518 11771251 10146794 7075777 4387105 5234762 5242257 11797445 11109130 4659835 4546623 6208492 8294974 15154648 4185659 2637222 CHEBI:16449 C3H7NO2 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) Alanine, DL- (3TMS) Alanine and derivatives 372.02 1363.6 1148 Synechocystis sp. PCC 6803 45 98 10 9875 108 0 170 419 3 26 378 424382 206 5 0 3815 9056 0 41049 16626 2566 1371 170 210 508 51 437 422 427807 414335 197085 192146 1040248 347416 122172 334450 149291 338304 319473 589860 312356 191429 7104 20920 30469 41550 10338 19020 31787 111720 603039 134321 137391 372016 191044 172374 98576 39373 1002090 1211941 727045 342098 4242 72314 300536 1090156 882967 568125 128504 122800 842659 888368 638576 735036 148121 178745 909163 1309695 453340 539315 21842 55955 211427 573547 488203 360977 30759 108808 693 290873 446167 271716 28341 194686 818025 990446 379691 272541 CHEBI:38263 C4H9NO3 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) Threonine, DL- (3TMS) L-alpha-amino acids 376.14 1377.9 1148 Synechocystis sp. PCC 6803 143 587 50 76 62 4569 253 1684636 402 1317762 55 6170 175 11278 4977 54 137 470 97 1042602 1044346 796741 169 189 377 641 107 287 794959 141 6201 834723 9761 826709 2590 1170 941370 763080 198 102 963939 1175708 4833 1195090 1457865 731 99 228 1107916 2190 585219 2649 231 1425100 885 102 6748790 5214371 51117340 32389985 20419631 9403957 6332324 5329470 25036768 34469717 22837893 13743087 5571041 6870431 31189729 23595683 20560396 15013344 5547168 6182108 34338721 31053353 19331134 16651296 5864895 5364131 19616073 19608887 17529227 13351614 6086349 6213859 26427093 20447130 22013085 12873688 7144785 7703581 26944141 23654256 16597769 8968879 CHEBI:16958 C3H7NO2 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) Alanine, beta- (3TMS) Beta amino acids and derivatives 389.95 1428.6 1148 Synechocystis sp. PCC 6803 8762072 5517 10930225 9045455 94300 60443 2612117 3717726 4005345 3274142 11006608 3511657 6916292 4798514 1749750 7037840 317095 2010379 7587594 42878 27792 38072 1664236 185791 99585 150022 73672 5132076 1514157 3901919 213431 2029036 8683402 1696636 1012550 3589175 3062131 2653224 1154889 2060259 1004355 3531309 613551 811510 7300460 2883586 152919 1040068 497347 856812 7415738 1910480 955616 1270358 15731 1195237 459053 418842 402271 293381 354826 374403 315885 379213 37371 357929 267591 435978 818906 852949 374127 232674 308645 353081 1053884 920257 604888 355976 1308413 2364414 721679 847874 81093 173148 330064 2136516 338949 377845 472402 17823 712436 1152816 363609 489418 295750 186537 56203 266672 CHEBI:30653 C4H9NO3 C(CO)C(C(=O)O)N InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) Homoserine, DL- (3TMS) L-alpha-amino acids 393.67 1442.7 1148 Synechocystis sp. PCC 6803 65391 711 3751 107 194996 372898 373507 394 128318 305625 31948 22 73340 154812 203955 86167 124691 222343 3375 304310 309286 236697 322507 32225 268293 472331 6570 115577 255052 303386 384008 4674 3568 516772 360784 1816 220896 472070 24798 282336 143254 377063 331976 205028 400963 53900 484959 277560 230296 227254 2816 574784 379252 11012 360777 16790 145592 111936 372211 353016 214771 80544 132974 98861 99366 228920 268662 110441 146012 113603 130470 165761 163037 116489 104534 185545 129105 185535 235561 203372 96155 105703 80872 176057 226939 167702 134942 115448 210101 160204 252613 144731 100627 106882 141124 214645 141598 93971 CHEBI:76341 C5H10N2O C1CC(C(=O)NC1)N InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8) Piperidin-2-one, 3-amino- (2TMS) Alpha amino acid amides 397.88 1458.6 1148 Synechocystis sp. PCC 6803 7648 860 12329 107883 8626 1008045 39838 30483 44168 59062 6151 34116 2261 8791 878 4693 1395 1327 3180 204 2257 252197 443 1992 8420 5345 4103 1519 2671 136594 1907 606 16463 16404 15017 6856 1196 7450 31530 1459 1515 2226 223 1471 7293 3529 936961 10339 1944 535 4655 384 6343 175 876 2034 1109078 1334392 1090257 1349843 443196 775927 1711734 1251495 628196 1807315 459148 1116222 1177242 1859776 427699 981037 369257 904128 2331837 1647252 705993 1267112 499926 880659 1421549 1901918 515073 625915 557566 829155 367069 737159 258316 808411 275376 316908 405347 961812 644225 816557 181999 690326 CHEBI:6650 C4H6O5 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) Malic acid, DL- (3TMS) Beta hydroxy acids and derivatives 402.99 1478 1148 Synechocystis sp. PCC 6803 2285560 2391 1344438 1756490 841708 433362 442111 1261096 167060 232696 2447567 3825259 1288304 340575 490508 1881213 830022 976865 2209980 346543 410643 358315 674953 1361132 343609 304234 2823609 1222649 551652 913977 233326 568668 3077276 172917 226287 1732032 237755 162408 533736 258282 122621 243913 501821 463886 534884 1567202 1845206 275320 664457 1566899 3018343 247495 351595 2241886 1034418 981184 1980060 2174872 3456127 10632284 861288 1215840 1710748 2112245 1558670 3429779 858016 1909277 1204162 3701108 3039462 2383290 2290759 1445610 1380796 3395596 9188007 4279558 2408748 1801198 1564279 2221425 2184964 5879263 2327776 1888824 1350067 3488029 3054641 3254970 1741750 1347458 1771808 2828312 2167597 3037274 721327 2368617 CHEBI:16000 C2H7NO C(CO)N InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 Silanamine, 1,1,1-trimethyl-N-[2-[(trimethylsilyl)oxy]-1,1-bis[[(trimethylsilyl)oxy]methyl]ethyl]- 1,2-aminoalcohols 408.31 1498.1 1148 Synechocystis sp. PCC 6803 150800890 619 122359540 139074380 111583929 58192140 124797426 62100601 5447 308929 129331229 45759695 99621754 6823 88298477 134818959 99641197 165508469 126061118 28483268 47476242 54933828 130692112 49709959 95566831 54535549 62782013 145671933 864752 817834 51379875 6284651 82464002 482 1808451 56660546 151028 128296 12884502 88133 65325 7283 33173464 1240227 98217486 71015645 820165 671 7232493 39647551 82793434 80035 3009888 20716432 624513 31830657 2409440 1999168 170163 205056 1590813 1264886 2028883 1596532 1072632 789563 1617447 2108603 2071072 3032193 466008 403233 1233621 3878533 2710154 3097259 442960 728951 3266836 1911019 2311818 1984440 339059 258791 1757129 2347127 1461590 1726704 823312 146967 2628543 1924612 2032652 2006267 326450 182072 1440947 1358436 CHEBI:17053 C4H7NO4 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 Aspartic acid, L- (3TMS) Aspartic acid and derivatives 411.59 1511.3 1148 Synechocystis sp. PCC 6803 6817 1240 6074640 7910753 20257 4807 5338 4996644 1291386 217654 22151 7193307 115244 850418 49105 45565 48131 5959 8351412 62015 33644 43281 14310 107736 9085 27118 191063 23657 602797 1467177 246754 327721 8937497 526641 459511 5748941 911950 623639 375594 846512 869716 705778 782524 740396 1594127 2395486 1667803 195734 597948 3391703 14288122 604390 290999 1906305 1249801 3075875 18250587 13722316 42527770 28791957 42774332 14717307 12223177 12847507 37995473 38729268 44692888 22396742 12497447 19436975 30784438 23649742 36957472 24249191 15228558 15770728 33547134 29232043 28284313 24559956 14741828 14770116 21238046 15571722 20400966 21720657 12010679 15487749 23323004 20722688 27743006 18271317 15205652 17332752 23772774 19615400 31188408 18740579 Salicylic acid, 3,4,5,6-D4- (2TMS) 412.22 1513.8 1148 Synechocystis sp. PCC 6803 80432005 528 71858367 71940574 59556620 56807769 58963304 75094685 52435373 54136833 75142049 79148363 73733988 54740808 61436369 78778557 73809417 67631070 69261206 59479398 56581549 58543000 53562733 77183436 61459150 52727405 71455918 76026378 54058419 71865716 58887195 61390438 72497346 55453535 53509667 72552768 32510341 55631412 52004892 54346876 56758580 55823735 57150535 58755340 56127867 77101456 81412546 54548525 60121253 58106742 75260346 48703611 55360280 81436923 63800924 60159581 80655971 65080127 91802225 95325840 86533585 70967711 69508937 64892895 79169470 95037457 92074065 89414903 71510691 83208827 90204261 85410127 79564348 86606204 76587022 76271457 95830729 95170529 88992957 90971652 72204594 71136058 73198635 69971784 76974229 80661642 65952946 74753443 80337136 77346106 84668617 71607651 74032066 78172385 77298206 79393806 81107630 77550798 CHEBI:16811 C5H11NO2S CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) Methionine, DL- (2TMS) Methionine and derivatives 414.22 1521.9 1148 Synechocystis sp. PCC 6803 178 2240 2460857 2874573 48 10 110 3036731 0 873 120 3587894 57 10059 791 1727 1713 81 506 8946 521 2508 824 2402 5367 1340 2394 3209 9211 690 135 4355 3595868 25 137 2787998 445 18 400 9170 1921 21 0 458 1432 3196 737 1084 3704 2421 40599 355 7416 5077 807 5150 10406177 5827358 1024384 598227 245811 110200 5236224 7755651 524067 1016417 246762 5790332 3273645 3361822 736932 481614 233466 215724 3592017 1761240 618150 566180 425477 328984 7399526 3613452 506262 586005 308300 327066 7092427 2176939 734320 636873 429363 275999 9816143 2268449 573510 529333 383811 292556 CHEBI:16010 C5H7NO3 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) Pyroglutamic acid, DL- (2TMS) Alpha amino acids and derivatives 415.38 1528 1148 Synechocystis sp. PCC 6803 47642899 667 40795379 40116561 39570392 34466459 36855833 44961303 16866734 21624460 44883437 52407392 36720877 21578007 40840230 47509168 42590202 41064739 39610356 35557030 35744268 36830923 33815767 44702290 40092148 32812959 43420201 46254194 26197555 32451985 31654051 32046824 50561228 22691242 27584183 37164561 22553920 24279443 27494952 21742014 20469637 24018797 29436724 23444367 37814942 40135396 25746371 20923093 32051457 32836079 42075901 19560564 25361209 41776883 27898835 36087658 153674631 147590886 264081789 232880331 214790142 142914149 132371549 135511811 188685513 169400272 205509095 166281234 153348829 171210068 204686611 210281354 191579036 163366590 150436972 169980207 180300537 216045495 179552070 166015651 155305096 163694754 185432793 196171130 183805260 148750179 148412844 163453239 196836794 197664461 192402624 140321047 153805027 168345957 201161455 214009095 184720687 93192542 CHEBI:16865 C4H9NO2 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) Butyric acid, 4-amino- (3TMS) Gamma amino acids and derivatives 416.57 1531.7 1148 Synechocystis sp. PCC 6803 87172 2096 16908 27078 375428 1138386 502534 35684 1126203 1525835 34787 3966738 382192 916973 546804 149568 562944 210065 35913 1175388 1098764 725771 371401 353659 444159 695307 349325 138390 1204467 600821 908725 957886 5540 1496405 867443 35540 1518554 1465204 752059 1218689 1510533 1501606 1105918 1061323 963508 454169 641585 1649496 743298 785827 18335 1508259 1232351 807520 918607 835040 928097 774615 10034889 8300844 6684059 11207394 607956 779072 6575011 8018693 8234588 9853184 705070 1196277 9575409 7854110 8701823 8084293 683053 852363 8117626 8163932 9874400 9519179 955789 898284 8049804 6014582 8466302 13737851 848986 972327 6044732 8764708 9997180 11989562 903406 1012605 5996652 7181705 8787062 6243790 CHEBI:49059 C4H8O5 C(C(C(C(=O)O)O)O)O InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1 Threonic acid (4TMS) Sugar acids and derivatives 419.66 1544.3 1148 Synechocystis sp. PCC 6803 1456130 4 1427002 1031336 731676 306397 736665 1387293 462420 480753 2348484 2233256 2434991 744599 303164 462523 439048 509465 223835 287669 424850 353601 386221 385143 309995 288110 560853 580678 13144 41207 49962 22231 269295 4788 10819 218168 414 31817 15719 3853 5447 107995 297506 277383 366987 486645 579508 344617 359745 275226 236271 203632 210673 414021 253455 283539 515 772 1614 271 31769 14335 1934 384 132 7982 1596 14247 173 2261 17692 13775 1188 21136 174 1117 18598 21948 5429 2150 345 553 511 185 10516 1148 880 1930 5554 16442 455 602 1210 2246 20917 1411 940 1058 CHEBI:15356 C3H7NO2S C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) Cysteine, DL- (3TMS) Cysteine and derivatives 422.18 1554.4 1148 Synechocystis sp. PCC 6803 609 28 1358 345 1227 84 822 686 44 734 435 370374 883 120 709 487 2712 499 1067 152 19567 975 2428 726 97 14263 1382 2812 5782 1012 71 655 28092 1521 4215 719 1798 1048 173 1646 1064 691 3065 1701 6828 7819 3467 1202 79 12 15063 3159 3391 3329 203 4552 232404 157600 730760 419916 411961 162464 210065 149762 266363 305455 166668 309701 49250 111170 498304 274055 316412 308739 37703 71976 254710 448261 448927 294561 119556 103144 287562 149947 280276 294230 131611 146732 323117 341609 305921 183199 223071 193953 294836 215405 340153 229147 CHEBI:30915 C5H6O5 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) Glutaric acid, 2-oxo- (1MEOX) (2TMS) Gamma-keto acids and derivatives 425.14 1566.2 1148 Synechocystis sp. PCC 6803 1941 191 42201 3174 37502 1375 25498 22761 28940 1345 2234 283 6255 16146 94628 2391 20935 180952 97604 1222 57608 33671 68662 20213 1034298 10770 103818 23068 170035 466534 206632 320616 62850 312294 5994 228440 823963 209673 146377 6960 52184 165173 95050 538159 332744 507843 828041 550925 329469 920850 1324151 870786 872338 2123064 1996909 2152028 1935 2415 584808 142769 68449 18566 131294 8175 467530 499288 39916 55943 1328 5408 1033441 955745 159477 1552 591 14 1240694 217934 213978 68146 6966 3011 783408 624849 68254 230011 75411 62722 469767 981559 11958 60481 54573 65726 209650 392611 243993 172060 CHEBI:18237 C5H9NO4 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) Glutamic acid, DL- (3TMS) Glutamic acid and derivatives 436.23 1612.1 1148 Synechocystis sp. PCC 6803 2770366 1226 2873783 3448242 1598443 2060 2668 978980 49289 69280 1035565 4640784 990007 54306 2252336 3232082 2059289 2143896 4806524 632859 795161 1633488 1465754 2176969 1837933 907735 2059687 2887746 57672 70959 494908 485155 3692369 118822 128508 1706405 63445 36922 282802 48249 33945 46455 733816 158317 1240560 2140115 226837 40322 975761 1223127 5875912 136902 442324 1616620 100472 1455727 137662038 161020559 245939552 206818822 206648094 138430481 145218821 161496854 153484707 185451506 199112819 149191573 163457671 157872554 192497946 179598162 159067156 149661419 157074797 162360040 196134541 214955399 171043449 145271611 166679801 166685162 170434543 182843251 166961858 141423199 149924130 160453798 185105680 157244977 151297276 159506370 143289040 158074922 199643082 206738178 173472163 123231906 CHEBI:28044 C9H11NO2 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) Phenylalanine, DL- (2TMS) Phenylalanine and derivatives 441.14 1633.2 1148 Synechocystis sp. PCC 6803 18884 1126 21863 20594 29793 13173 8203 83491 12747 18271 83710 0 34929 44547 29406 28126 19841 17757 41968 3221 2791 7008 9508 35294 25495 3437 32552 33091 67877 248341 26376 0 0 23417 25776 0 51473 20353 32085 49788 2312 7203 32406 37721 29768 90683 86310 19362 0 70537 182857 40851 27528 119277 52661 88316 364568 323999 2152939 1000875 1036738 644885 349025 289158 1351618 1607870 1040264 854778 363535 422362 1578408 1020033 682914 856101 358959 424080 1690069 1195753 1525629 1232310 322006 361546 895480 918993 1066861 1010120 368535 395648 1427269 793840 1048105 886226 379132 471125 1350746 881662 1450421 1067711 CHEBI:28161 C5H10O5 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 Xylose, D- (1MEOX) (4TMS) Pentoses 444.03 1645.8 1148 Synechocystis sp. PCC 6803 0 699 0 501193 33091 42695 35684 76717 148477 97101 76020 736243 119574 149038 8623 1614 15794 14501 119 21535 9107 6802 1160 61 2512 449 7474 4644 39656 45633 22423 23199 663944 37316 20437 224585 24240 50138 30934 25645 0 46007 16854 56947 7182 24965 36902 9739 12986 24999 235785 31907 52701 25854 19117 27025 18 382 102 738 2762 3010 937 98 175 80 3561 5332 4096 2029 175 329 6874 2057 1041 103136 1318 1669 125 1212 1278 572 180 6555 769 217 15 796 9 16 914 25 44 1003 959 270 1221 2734 CHEBI:15725 C3H10N2 C(CN)CN InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 Propane, 1,3-diamino- (4TMS) Monoalkylamines 445.82 1653.5 1148 Synechocystis sp. PCC 6803 580383 708 424297 256988 583768 391239 559232 515890 485589 423463 464398 315222 549042 578767 117171 155443 318056 72756 5109 48513 57127 77528 65096 170759 90956 52010 82104 119750 158303 175852 171022 258855 145394 144008 139353 384345 162746 209714 143042 159182 160129 211542 203104 218229 8813 310535 304912 198675 116867 377346 313991 66640 206298 165699 82574 176657 2084 2172 42693 71025 1087 138 4669 6777 60750 61118 6691 10828 7781 4042 22328 17372 7923 14339 306 78375 92724 53764 21480 635 249 4822 804 61429 17072 20694 7747 4746 762 28725 7529 13724 4206 5809 25651 20481 1406 18309 CHEBI:45506 C5H10O5 C(C1C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 Ribose, D- (1MEOX) (4TMS) Pentoses 447.58 1661.3 1148 Synechocystis sp. PCC 6803 451 2275 1586 1565 207 1826 196 1329 2551 2363 3548 23549 3966 3008 1169961 1182988 1325006 1363703 1662798 1478182 1065036 1490279 1031878 1297961 1217965 1239027 1802140 1170017 236444 258353 97094 138322 325736 135552 98973 95645 148035 198486 104100 169016 101118 221238 1107479 1087836 2482773 1782879 2299042 1440265 1530904 1177685 1313879 1426844 1538737 2416651 1705759 1559824 1135120 886358 3058647 1863684 1261021 731621 978616 926256 1180918 1934605 1279553 980392 992074 1225260 1733841 1423504 1315933 991198 1054234 1232401 1805361 1863052 1917631 1008335 1054051 951637 1132513 1487605 1404846 1078642 976794 1040577 1360202 1589662 1886486 752469 1189531 1053981 1279478 1443322 1412948 713673 CHEBI:15891 C2H7NO3S C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) Taurine_nTMS Organosulfonic acids 450.97 1676 1148 Synechocystis sp. PCC 6803 4877470 876 3446977 2909341 7804855 3638714 7241436 3307236 202779 1127466 3175400 456521 5247409 1280651 8483584 5505852 7220238 8596517 2078386 3054826 4832705 9959442 8378838 4112531 9364689 7393091 3661507 7121415 3177288 1022076 6180931 4352741 1119287 1243230 3869716 2147782 1149891 1403213 4526077 240193 219395 709569 4465338 3080326 3990513 4124251 98118 713566 5641707 5287804 688899 141763 3405606 1860861 1560999 4331657 4990 250 2262 1773 7 2048 608 3071 1179 0 1105 2987 2028 3724 2545 1593 5 2217 2055 10353 3272 955 2468 413 51 1671 683 479 559 2515 2357 852 330 75 1077 856 1197 253 1088 714 444 1934 CHEBI:9300 C8H14O4 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) Suberic acid (2TMS) Medium-chain fatty acids 455.58 1695.9 1148 Synechocystis sp. PCC 6803 1404949 256 818323 877519 1909911 1017267 1658203 243835 1151606 746841 947238 1482 1055880 1146706 1375951 1101801 1399020 1226432 326924 989470 964251 1601059 1094018 931490 1572338 1069733 799056 1139061 1344146 889071 1255566 1306576 5951 758924 1196636 485434 1155645 1481471 1208889 1069518 1232882 1145418 2786125 1475124 1824586 1634396 2615714 2895995 1591214 2439577 273631 847553 1690107 2033774 1372182 1862148 8036 1494 23348 36771 95975 21314 4620 10172 5676 11335 2170 9756 7999 868 9552 13239 9829 284644 5388 6586 15664 6669 11907 488339 939 5668 3555 3581 6653 288860 4073 6149 30692 26159 1805 9579 7310 15354 2645 4949 13521 4703 CHEBI:17148 C4H12N2 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 Putrescine (4TMS) Monoalkylamines 466.24 1744.2 1148 Synechocystis sp. PCC 6803 56797488 279 60679259 59283630 40642666 14449463 24213148 44783725 13096591 18014733 57608605 51246197 36276791 16015185 42762739 54119742 39084850 44857897 51519881 12457709 15351266 29038377 40459891 35869992 44001402 12489983 37775308 52408508 20323882 39410751 24356665 30816447 69156612 17639577 25434671 29871671 15310646 16129855 19111009 15417840 13245165 20066790 15454762 15719968 33431098 32966748 10456141 10983467 24084899 23450972 40467152 10773893 12528507 32157947 16815231 34427136 26532189 20814025 44593614 28485740 17643380 21686195 20607814 19300273 13835988 28550497 20349632 30177542 19813076 27819404 27304170 23634840 16724628 26839676 21156618 24720383 24256419 32887580 31637016 30554412 22249293 20336082 21753780 17557898 24162182 27822122 19631992 22137969 23419591 29418916 28415367 20203354 26260185 22497014 22657120 24274016 25958713 21864779 CHEBI:16119 C7H10O5 C1C(C(C(C=C1C(=O)O)O)O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 Shikimic acid (4TMS) Shikimic acids and derivatves 476.43 1790.9 1148 Synechocystis sp. PCC 6803 25077 119 11218 20137 12169 139385 8227 244069 227596 222205 41674 1111016 171864 316973 8368 27075 18739 30776 54880 5866 19302 8133 5229 9058 18720 20568 26577 21824 335849 186940 328765 357160 572200 477871 240204 661419 280361 299622 285923 259369 221801 246452 622769 516543 561329 459787 775356 1007497 530323 625469 957167 442102 488426 1185325 589092 688115 1493803 3340055 733922 628604 13965 75055 943494 2805268 458934 355786 64317 104567 1236463 3703550 775234 1143310 84531 29578 1632272 4926034 689631 954406 1607930 151711 2276210 2604052 676539 514525 609707 310803 2448709 3476759 435496 946024 731369 128005 2325772 3297857 289320 298443 645864 124431 CHEBI:30887 C6H8O7 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) Isocitric acid, DL- (4TMS) Tricarboxylic acids and derivatives 479.35 1804.8 1148 Synechocystis sp. PCC 6803 144214 353 44368 985497 9104 1106 3183 128094 488 245 276586 14629789 12634 3540 330944 925129 657867 387986 3710965 252674 49407 427768 290987 900641 261988 254584 1861867 530276 13824 315700 9540 14516 7695904 8536 12358 655181 8005 11354 15443 22505 11895 9500 721076 329242 1168597 1211701 2110281 919933 798307 1165456 6329432 897317 936204 2332186 1778792 1455397 42780574 47270356 32048215 30727735 28728456 19742281 35386223 46906124 23789692 36089766 35182709 23951923 15507964 36981503 27313643 31472645 31847904 26784300 20263741 30394788 25900116 51768379 87754109 30859610 24807744 24929210 26453959 28128989 58425682 28185270 35319735 46885430 29013028 44457526 63624342 23848894 49497755 40353516 14855795 28367876 56509482 21049340 CHEBI:18257 C5H12N2O2 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) Ornithine, DL- (4TMS) L-alpha-amino acids 481.25 1814 1148 Synechocystis sp. PCC 6803 5350173 171 5862543 4827749 6064669 6395644 6170920 5989203 6336665 5690418 6549519 5494305 7395616 7890242 530747 761222 440377 789289 504158 2050 813977 482918 685124 867581 674182 233528 664085 864639 242187 14614 465805 2435 1276497 593123 623954 1286103 5808 650164 2090 484191 613199 1192406 11619 914 3656 1377 376 2134 1017 815 358081 1026 1213 1162 973 2427 2578186 2486553 1382471 1152312 3943852 1763812 3932721 2508898 877666 1212260 3222985 2653242 1301925 3865321 745666 1062190 4042147 1965729 2150026 3204417 847389 1045543 2513400 2608808 1678869 2785630 913804 722759 2668106 2088399 1586908 3256181 818160 1031890 2036088 1355030 3884578 4905222 695002 800678 1300463 2262980 CHEBI:16264 C17H27N3O17P2 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 Uridine 5'-diphospho-N-acetylglucosamine_nTMS Pyrimidine nucleotide sugars 483.14 1822.7 1148 Synechocystis sp. PCC 6803 2380016 2002 2857105 2433007 386304 4295250 3529433 1190 5668929 7533873 581 8077998 7134518 7206794 94342 389822 423556 546107 588033 129614 177753 357042 424922 393650 422510 42257 463527 268606 2330096 1716 7178576 6213236 1480521 4545264 7111427 9780803 6310869 5165419 5054763 5483955 4611869 6111685 2898619 5250203 868944 4210381 3693142 2402632 3837322 4396524 5182837 2441529 3265096 4155161 3761276 3444951 1814142 1251520 11839631 5795198 5760139 4007110 1312675 1223075 8445861 12078141 6262288 5331227 1278754 1370756 6649704 5023807 4946420 5295289 1075518 810614 7761078 5812775 7256651 6686285 1169402 821333 4811059 4902077 4242661 5588683 2021205 2629031 6048878 5284716 5510074 4201141 2221609 2133651 5963732 4247001 6940908 5983622 CHEBI:17521 C7H12O6 C1C(C(C(CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 Quinic acid, D(-)- (5TMS) Quinic acids and derivatives 487.95 1846.3 1148 Synechocystis sp. PCC 6803 50642 44 1004957 1210666 32291 11860 41426 1664050 57682 14511 19515 17010 15244 28918 61232 73934 46268 66977 1748410 18341 17024 31286 37494 80893 53980 29837 138562 78678 56597 369001 296409 50985 351098 4406 32951 1032331 19093 130689 35241 86178 7647 30153 290606 226774 134037 243107 1074570 479607 117351 222512 719507 73069 124638 316957 474838 144948 1754 1555 538 5036 6569 989 5300 56645 133539 2245 4586 1311 1802 1941 458 1982 77168 9476 11194 1754370 1970 1976 1158 3822 342 85278 1070912 1297 1418 545 112887 14752 4643 37 476 124 247 43702 16459 3251 125 1704 Tetradecanoic acid, 1,2,3-C3-, n- (1TMS) 488.92 1850.6 1148 Synechocystis sp. PCC 6803 29060066 98 27609441 26514744 26497480 20312896 25779395 31904344 19655670 19015590 30035748 29820832 25785351 25080155 26895931 29204521 27331472 24894188 26980996 22122097 23887833 26978016 23501677 29791569 26740088 20017612 28750716 29248690 24506614 28741753 25102252 26131173 29131259 19008858 24202789 28677676 18509199 21707917 22140206 22417961 19415811 23441420 23302174 26549056 21154068 28801069 32179824 20253782 28650033 27447069 28729501 18330603 22115525 31203233 30352161 26912785 36826860 27762102 38162786 41203011 29427321 28488717 28297888 25663554 24533248 38947909 30845078 38595313 29239913 37804249 34503621 31474006 26062858 36424121 30780120 33748553 40294483 40463065 36997396 39110733 27285949 27444048 29512585 27084480 29206425 34909120 25035699 30336652 30193442 34168939 36236511 24452468 32065551 31417033 29666648 29968361 32014381 28748625 CHEBI:48095 C6H12O6 C(C(C(C(C(=O)CO)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 Fructose, D- (1MEOX) (5TMS) Monosaccharides 490.18 1856.9 1148 Synechocystis sp. PCC 6803 684 22 236 263 536 644 14527 3593458 1595955 1087743 3888286 1797789 2343031 1912051 18734 20649 3603 4506 21124 28422 8712 20013 367 3716 10249 8305 7378 4000 2485963 3329750 2162701 2295106 1820264 1848987 1085329 1796351 1888971 1640394 2029803 1735960 1807586 1916077 1417780 2052959 1735410 2084988 2032216 1381705 2283143 1932628 2151375 1802749 1635945 2936531 2701886 2866657 3773 341 49165 44421 31179 26518 2209 5847 19996 25680 29107 15254 255 243 41290 38077 28228 18927 756 99 49941 31645 82423 2822 7563 2006 23976 47155 46203 9410 4570 10226 9387 16405 50251 16855 6032 7536 23255 42360 25034 19588 CHEBI:48095 C6H12O6 C(C(C(C(C(=O)CO)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 Fructose, D- (1MEOX) (5TMS) Monosaccharides 492.07 1866 1148 Synechocystis sp. PCC 6803 159 467 646 203 402 348 287 872265 615955 605659 1114735 515083 557856 621862 316 64 934 265 749 2375 882 439 53 68 106 1080 134 353 991814 1315751 781762 724224 1092046 777589 465694 452276 704302 630864 724314 590330 832791 786815 711303 881847 908493 1008726 924059 872330 1086598 775626 1070425 944235 735961 1241449 1276057 1318613 3416 1037 887365 60201 773464 333813 6723 4833 139908 14233 1071454 324916 1238 1513 831226 277512 955072 353964 1595 2412 836821 347167 446000 6110 1380 1902 367489 90305 309979 6200 2267 1713 189133 173358 536138 8042 21022 4022 435267 135007 451563 10127 CHEBI:28563 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 Mannose, D- (1MEOX) (5TMS) Hexoses 493.6 1873.3 1148 Synechocystis sp. PCC 6803 3755 351 97846 989 3370 1840 2036 5348 655 138 9097 1415 1071 642 5291 3549 2401 14678 1509 2648 1036 4418 3165 5054 3155 1223 3400 3108 3887 18254 1530 3023 0 2199 825 1020 2190 1388 2218 3065 1838 1785 3485 5126 6477 7621 7062 5167 7675 6687 4713 7250 6496 10140 10069 11992 228716 235413 1894998 3129325 1250067 453757 130566 171168 1806626 2900483 1291718 560369 314405 327166 2497311 3451234 1429397 840434 333978 195013 2669510 4172230 2455684 938684 386542 296329 1421948 1586965 2130166 771192 295854 366313 1244977 2452675 2482326 951803 300056 309344 981734 2292701 1433528 446919 CHEBI:15903 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 M000449_A198006-101_MST_1973.7_EITTMS_Glucopyranose, D- (5TMS) Hexoses 495.76 1883.9 1148 Synechocystis sp. PCC 6803 9607456 791 8506915 7904599 8635021 6932930 9147208 826316 493803222 497657193 972687 265511635 482088394 515721518 9073367 9560250 9266548 8633617 7689063 7626259 8187777 9195729 8441580 9373705 9239489 7610359 9698199 9361190 282184498 1328104 481005893 448815113 1218533 417997827 424713523 276552145 483721866 479273494 420779730 447740453 441851128 461672026 341472481 435131610 132373159 365694048 339745365 314268553 351296001 397762468 202730046 291246103 375415231 330311294 332817693 291776317 11703509 8332155 12387015 13423248 10891762 9292893 10452911 9423376 9188927 13031457 11122735 10916998 7987124 10196337 11893433 11660734 9754602 9835469 9363162 16400358 12927750 13242691 12409286 8439944 7694876 8882351 9577585 9587942 10684003 8708773 8242937 9436512 9105335 10654270 11491910 6691114 10393746 10100734 10483210 10937002 10558492 7616689 CHEBI:15903 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 Glucose, D- (1MEOX) (5TMS) Hexoses 496.69 1906.8 1148 Synechocystis sp. PCC 6803 11213955 100 12094618 10837101 9344039 7081146 8807467 833360270 825380015 855861235 1135095064 640187654 828711088 864422190 9253043 10311067 10197722 8793151 10203927 45289122 47693040 9553176 8551628 9329702 9728795 7482089 10434656 9690628 961820559 1106857997 923581254 806426900 766838718 865250582 928175799 733607192 833318988 888879130 817813535 940685593 893806516 860244692 867840280 861807224 969179045 866264903 860795181 784658579 838831837 860750858 607523505 933516807 895093777 995771434 902061026 862623691 98132975 67607377 102848850 109653062 83635265 75173005 80885433 76158304 74405734 106969211 86030766 18783686 15145995 17786359 95388923 90432563 78298319 19314694 14306347 17573361 107797185 109237427 100810996 22087084 12508342 13331460 80334722 75322070 82842036 17236601 67309334 14408521 14555226 88776727 96308225 10773168 88004891 81841807 81277195 84308162 89377413 16699213 CHEBI:15903 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 Glucose, D- (1MEOX) (5TMS) Hexoses 501.47 1911.9 1148 Synechocystis sp. PCC 6803 42788 6381 0 14813 19560 5994 39646 456019206 681349580 661199490 620616307 375195975 692736861 679762316 45050 21846 123976 50307 21195 7156 16518 49024 48069 20645 32925 11706 40419 19271 733307714 769433218 696740986 695140612 408273628 694502141 711881204 390375301 675679057 664417035 689905355 690040932 673077227 682262050 457619447 505255873 481196436 467756103 465878540 397842875 466538152 471477434 309273743 513206122 486730614 547104009 559505361 567211905 6845 5118 3526 1300 1535 41 8055 5992 279 539 1828 2008 14677 17 5535 4289 425 355 6047 333288 561 6821 2954 2855 4384 11384 312 815 3425 1337 5534 12795 6738 844 161 104 3624 13295 4348 1299 458 4485 CHEBI:18019 C6H14N2O2 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 Lysine, L- (4TMS) D-alpha-amino acids 502.69 1918 1148 Synechocystis sp. PCC 6803 4950 4090 5394 18128 7164 5466 1179 2188625 252182 139789 2028280 3178303 228637 244716 7747 6996 4371 13455 30325 7936 3857 4212 5915 4589 2308 1547 18347 9370 125516 611817 165599 412740 3766318 132510 101331 3027124 618051 343819 345928 130120 102098 523158 333609 230288 256881 797103 167376 275144 333446 252972 3692862 269395 360836 1124005 484127 153767 2652836 2609985 1386605 1585023 6969994 4967579 2586740 2627473 939907 2051300 6169132 6168383 3275100 3543027 715929 845111 6212161 6091295 3556588 4155515 828196 1141920 1410862 3315335 3188918 3083248 843868 1092023 1317887 2854522 1328601 2110351 842618 1535841 1028994 1815371 1478356 2518156 922602 987038 1836813 5723026 CHEBI:33885 C6H10O7 C1(C(C(OC(C1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 Galacturonic acid, D- (1MEOX) (5TMS) Glucuronic acid derivatives 505.82 1933.7 1148 Synechocystis sp. PCC 6803 12281 55 46436 45173 12646 436 3284 180 2135 16565 1014 919 847 718 3541 13332 14416 4502 70682 242 207 23122 547 11940 1979 2572 8567 892 1791 492 655 1759 3605 244 636 1940 1402 2363 1135 2712 4813 3031 1188 6684 2862 518 6233 151 103 586 4086 148 327 378 254 678 24416 18521 6556 13888 3667 7948 23449 13710 557 9267 5464 13888 17632 21592 176 8386 5313 11250 15987 1631295 11063 7785 6310 13681 9242 16407 171 8983 7996 9827 9930 20168 4767 4086 6202 4464 8303 23325 4197 5951 981 10142 CHEBI:18186 C9H11NO3 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) Tyrosine, DL- (3TMS) Tyrosine and derivatives 507.08 1940.3 1148 Synechocystis sp. PCC 6803 950128 337 381653 381158 658658 332404 610945 167 30 708 127 10705 17 72 473331 723193 469962 601406 467592 251425 518379 504066 480914 506456 456752 483527 967091 833187 238 267 108 83 1556 969 91 231 46236 15 15242 144 21778 15 577 96 11889 638 575 385 113 509 10571 1050 1151 1959 1305 863 1347464 1082908 4561471 2166168 3117712 2045415 1043645 901305 2540764 3214738 3622857 2584997 1443395 1616367 2752462 1848336 2612896 2715691 1401254 1482900 3186210 2361948 3795568 2527552 1351120 1290557 1610383 1513490 2894534 2236855 857941 1038770 2853577 1375869 2441315 1457498 1066070 1157136 2554673 1504163 2754735 1891134 CHEBI:15903 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 M000449_A198006-101_MST_1973.7_EITTMS_Glucopyranose, D- (5TMS) Hexoses 509.8 1953.9 1148 Synechocystis sp. PCC 6803 9435722 963 5156551 10700736 8411274 5447726 11282386 17020841 720800888 691271533 8272370 336991694 695768550 758949978 9189932 10359044 10250390 8599240 12256124 7505231 8524939 10474550 7374458 12134814 6218700 6585919 9682874 9749550 459501720 3886495 712147465 659005019 7350828 635743202 607903175 381990496 722534248 730969366 620254878 676677571 664791998 696724166 499108774 613016299 210818235 516927263 475713685 439609148 501954816 576688305 275997887 411799726 535179709 494545835 472986430 402026203 897763 303977 512683 627267 1359357 1049642 1433116 226479 470988 709331 1462092 1022294 622462 365994 735390 767020 532199 1185629 1517367 12454849 539952 1772529 1172077 1836040 147314 382829 1064480 1286296 785016 808467 378159 1073937 1445332 714744 518006 792638 140362 1218388 1531552 667829 99407 1450158 CHEBI:15756 C16H32O2 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Hexadecanoic acid, n- (1TMS) Long-chain fatty acids 527.99 2048.3 1148 Synechocystis sp. PCC 6803 84641181 725 147425149 164362959 46193996 24502925 36962917 141411653 32957137 30214371 112018182 149140675 65020603 40723066 44987934 77882503 54251114 55547836 119632020 28166940 30655201 40912375 42941773 73411772 41920064 32222484 143821591 59346347 38898615 62890252 41884744 50211128 155887078 26306031 42312562 113166954 40916081 35285891 46898334 36037345 28100921 37745954 33255870 41274678 28919235 62544911 79732770 27750044 44062786 42100080 163084624 28281457 33414094 90276228 47441035 49235461 95833239 64152755 103794732 150106805 100351940 88174425 98796939 57440363 38562948 140330644 107459412 127909287 82652312 106115897 89914587 103953175 95923743 125929961 102157009 135402085 147603309 117275538 101144434 127080763 58074290 83994164 51083926 130546185 101075561 98594604 59469934 87541712 106274398 69783425 75788053 50586775 54769697 97414850 95399467 95014815 62458044 109166572 CHEBI:24848 C6H12O6 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H Inositol, myo- (6TMS) Cyclohexanols 535.56 2088.7 1148 Synechocystis sp. PCC 6803 82 18 6501 5 1671 11257 1859 0 5246 4092 1 565 3343 8719 1873 3 2135 1 225 1 2467 2997 2516 1705 3859 4008 18 2843 4259 2893 8653 2994 283 1 4502 39332 6765 6890 3287 4147 4684 5033 8455 2255 3886 4420 4 1 2630 3447 2 7774 4 2600 4032 2372 135575 132477 295488 344271 190467 200489 116676 121042 165182 270851 208665 228993 155768 165107 304270 261333 183910 273431 162952 273154 323781 286338 291552 296649 106145 127005 136929 317351 179565 253647 127099 131865 280193 218179 176894 181917 86891 169400 186186 229713 148408 277227 CHEBI:16433 C9H8O4 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ Caffeic acid, trans- (3TMS) Hydroxycinnamic acids 544.76 2139.4 1148 Synechocystis sp. PCC 6803 15385015 320 1182390 47038 2869338 14368136 5382353 119846 1741540 3338456 51984 30731229 28648 20336293 10089702 0 22895269 2247468 21715809 10177117 8405786 6756934 2971086 6533800 22910706 1752436 51525 65261811 28714751 23165 8390208 3035520 37038114 1050608 8634338 56380 16936511 5930273 2462176 843887 30099 3425992 423359 5387827 10904 32969024 41734728 114473 4919848 468239 24297660 1873193 2343318 15868772 4170499 5599855 897894 594832 5678 797 707 1214 599883 735707 18293 925 1167 677 733228 859552 6452 11552 645 781 619940 14114 949 5171 1155 766 151134 701515 10009 963 1224 1270 21876 475119 2098 3785 2429 2170 292171 478326 499 784 3057 1030 C20H40O CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3 Phytol (1TMS) Acyclic diterpenoids 551.13 2174.5 1148 Synechocystis sp. PCC 6803 1256056 700 774 564 2853 12347 860344 2078701 103134 80420 1294174 1482883 1272666 6343 99230 1290567 3197 991 1499226 1346450 12450 729234 9170 1136033 1558324 47275 651551 2563997 35657 22710 14808 6559 125090 200608 306122 5163770 378630 38357 1663174 278333 38021 529162 88682 66919 861074 98941 697540 3073 1252892 6150 514397 84287 5987 1150235 5359 509741 3142220 3101920 3401122 2406924 1610782 3258251 2705051 3373594 1519034 2530903 1846079 3995081 2372018 3150680 1833876 1743415 1713899 3210181 2237525 4322825 1838387 1954526 2646880 3027173 3013515 2298332 1398419 2046160 2561948 3312848 2239223 2750266 1615460 2486535 2878140 3112722 2631171 2934178 1440867 1696433 2677238 2527323 CHEBI:28661 C18H30O2 CCCCCC=CCC=CCC=CCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- Octadecatrienoic acid, 6,9,12-(Z,Z,Z)-, n- (1TMS) Lineolic acids and derivatives 556.01 2201.8 1148 Synechocystis sp. PCC 6803 6740691 10961 11463434 13659636 51859 27 609965 14767993 2402321 882560 6037012 21147502 842134 64666 77866 1259795 6972608 310845 27497169 97221 102103 429475 517632 1909839 119254 787904 11242270 2442618 6042 1370508 138427 32512 24448770 2294575 53010 12141870 1025 1823510 496543 725464 2955165 1293791 795769 4527 17762 2154400 1957388 59544 1235016 35101 25891838 131968 1395661 4209059 406159 2157399 13632548 6834784 10312753 17085354 12383461 13745100 15667909 5212859 32964 18507628 15646228 19231459 9962853 8409776 10747104 16487188 6406735 20145814 16681471 186864863 14687377 15247511 14568347 20885462 3129029 8424294 1985859 7201054 13451275 11957718 3176847 12452203 15888579 4485664 6296439 3496039 3041159 13910477 11716686 13154451 3364289 13655914 CHEBI:16610 C7H19N3 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 Spermidine (4TMS) Dialkylamines 557.37 2209.9 1148 Synechocystis sp. PCC 6803 262072 100 256506 119778 1007 629652 448965 338516 1612598 112740 1754357 1 1050483 5 21756 103128 0 637 224265 3257 170 106352 101019 458863 15332 1110219 200899 661267 2159 527638 545813 68315 37 610996 213451 498 6094 755019 421415 829739 478269 98348 3514 201059 37306 37006 10416 61899 594568 422671 0 997339 1090316 72337 96968 486783 434045 439647 134075 12510 3897 687 129929 689824 208202 12548 2036 61 111963 548291 126447 50439 7003 84 174952 81784 54733 39592 48099 254 514312 305868 322003 36067 6596 1015 540734 237582 36109 223266 80907 17241 538107 185822 48197 35153 28429 0 CHEBI:17351 C18H32O2 CCCCCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- Octadecadienoic acid, 9,12-(Z,Z)-, n- (1TMS) Lineolic acids and derivatives 559.17 2220.4 1148 Synechocystis sp. PCC 6803 13014662 1938 30586764 34435339 9561652 9972 26442 31744389 1571149 9493 13799663 41699339 3268725 100479 7394146 12101776 2938004 5203074 77269355 74048 126183 418207 904263 11632110 1507982 171364 30760054 7357928 179412 2519685 364892 1863068 90218003 283612 113751 35132027 157191 19110 1067437 13338 3018 83343 421008 361625 42673 3262223 5031450 14530 435965 315314 93811117 4329449 491415 9897974 608082 5107412 27842278 15420590 27528685 49030698 20914927 26522848 25739405 12582597 5452834 43432042 27528274 37330360 22665328 23920122 22695940 30310652 18069694 33546873 29090635 231015898 40110361 29010284 27385736 39671447 8268284 19757506 5857711 27691247 25677747 28775074 8729731 22678902 33156285 11460424 14642761 10112088 8236848 23913687 22729268 23932864 8966237 27467627 CHEBI:16765 C10H12N2 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 Tryptamine (3TMS) Tryptamines and derivatives 563.95 2248.2 1148 Synechocystis sp. PCC 6803 61779 62 2379 59520 1729 168 205930 92859 8 1000 45081 5180 1229 457 4148 3097 180 3018 225587 1144 961 42391 3501 1173 567 1443 23524 26873 941 1028 970 1770 2343 580 1293 1147 812 238 2938 889 25 713 3836 3726 1200 1258 917 1139 1334 2479 29173 700 4777 559 3917 2185 233796 119854 253700 387954 155467 200128 211412 144086 109776 306340 166918 250549 220536 124991 214411 183549 165921 261126 183837 3081848 378342 244930 198733 207140 170351 150413 123460 200600 201256 222031 122494 75494 224910 177123 181066 55244 128608 96224 210566 213022 142427 149240 CHEBI:15946 C6H13O9P C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 Fructose-6-phosphate (1MEOX) (6TMS) Hexose phosphates 570.95 2288.9 1148 Synechocystis sp. PCC 6803 2455057 1567 1512948 1476665 1726849 190780 1309874 2111905 760121 391513 3159600 59327 2143583 475441 2017879 3476571 1672953 6460355 6019909 315586 767039 1256968 4559932 3389220 1266503 2471964 9077252 2236220 461391 2336121 1378109 2355909 264960 237043 417663 2419065 239100 356705 2424926 553553 234269 765037 2077854 1700605 1056162 4401353 10103334 439108 1220289 4197880 3861567 2674260 4951313 8868282 6253928 5942504 3670971 2350331 1572740 1684669 2852868 2706324 2850801 1908955 1205198 2394229 2757433 3230890 4120020 2790107 1381900 1391706 2501974 3427104 3700625 12404426 1630886 1362443 2829141 2910197 2709031 3664012 995160 1216808 2195682 2352202 2951048 3081295 1568997 1661737 2574487 1948361 2940156 3391884 1415204 1074426 1651730 3640629 CHEBI:17665 C6H13O9P C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 Glucose-6-phosphate (1MEOX) (6TMS) Hexose phosphates 573.44 2302.9 1148 Synechocystis sp. PCC 6803 0 220 92 52 96 58 75272 69 3939 63010 172705 5395 51 255859 6882 45316 11 47363 0 1900 24146 171 7248 316 8 2757 0 964 589884 3073 9761 419241 14 13274 149891 571226 24462 181454 4507 78188 728 605433 708268 480205 404366 243554 177936 102807 126214 1011981 2080383 1803179 1446036 2969138 2715568 2497148 243122 278209 2966217 2470930 5002858 3818497 185406 223237 3671524 3793736 4799455 4203264 258331 266622 2994759 2249406 5464639 3913675 280377 8978 3172522 2720020 1431208 2552407 234501 311561 2406539 2167980 1867289 3301443 226824 305429 2012049 3832528 1888540 3455436 342023 299787 1922070 1655529 2505782 4564619 CHEBI:92157 C18H32O2 CCCCCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) Octadecadienoic acid, n- (1TMS) Lineolic acids and derivatives 574.57 2310.2 1148 Synechocystis sp. PCC 6803 140373 2972 478317 391259 36905 184881 334917 264693 8271 5791 340521 292292 52422 218450 161852 96430 22428 560247 852800 59103 253707 2632 699287 144697 10721 256199 341130 81209 254679 112617 199875 49435 1475067 12431 801932 412644 6158 194390 9406 25940 78458 289228 54500 6396 214749 109122 184099 123 8697 179342 1437422 2408 857 113823 469490 13600 247910 188765 364505 779848 388401 267188 422277 141953 342512 920884 447458 558452 228379 316803 244798 290321 342985 447015 323793 5181474 657097 250306 230126 463388 177960 215638 222046 648810 440050 233911 193315 207258 309517 235542 175991 176390 204282 522723 324545 345359 164621 481729 CHEBI:17665 C6H13O9P C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 Glucose-6-phosphate (1MEOX) (6TMS) Hexose phosphates 577.43 2327.2 1148 Synechocystis sp. PCC 6803 337 174 10572 33 625 987 415 356 75701 121 790 226 1199 44462 27 690 578 414 349 136 267 57747 166207 401 146 94168 196 19 94531 28 27 387 297 1198 425 180 2921 74 3351 2302 200 414 508 232 21732 0 379 810 370 3555 38812 21943 5575 19301 30994 51020 20980 47891 529660 182150 650387 487803 42591 10529 398355 531407 581657 467191 21403 366251 552304 236099 454655 536769 341981 259111 424525 300872 160576 269385 34150 401508 153554 240512 205784 342658 76529 30742 238968 538894 307331 292522 629 283189 271226 159848 154405 526691 CHEBI:28790 C10H12N2O C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 Tryptamine, 5-hydroxy- (4TMS) Serotonins 600.34 2468.6 1148 Synechocystis sp. PCC 6803 49 47 86 62 13 73 28 13 788 1968 707 323 795 3498 18 89 309 0 348 28 133 7825 203 4 240 156 745 297 2776 4799 2168 4072 2 501 142 101 1910 4429 659 8059 555 7206 280 70 87 183 1492 5050 801 40 7 8 542 80 231 809 999 319 1 173 1171 36 94 29 1401 67 12 9 408 220 0 241 24 87 46 691 1 55 1 0 48 578 746 10 358 46 47 361 207 3 28 19 14 801 4 83 3 10 PR_MST_Sugar (Disaccharide)_2503.2 605.78 2503.2 1148 Synechocystis sp. PCC 6803 329878 95 15449 3992 488859 159360 352804 9459 101280 79268 225776 242945 600582 334790 5724602 8045281 873229 945611 861 44709 240711 5986 743109 394764 646965 243246 50183 1707375 598048 831963 440315 870482 385 42973 361236 2206 28614 135685 433024 161872 86634 219584 10407 333030 326961 2014427 691962 47372 1243 127103 1526 201590 156910 223297 438219 645632 938 871 1627 4967 985 3469 743 123 2321 188065 3632 63487 6400 2357 10811 3127 4460 9271 10060 699136 100960 17329 49 110130 348 419 26210 2272 5777 972 316 3085 2290 711 564 1316 966 51 5633 1150 123 623 CHEBI:17992 C12H22O11 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 Sucrose, D- (8TMS) O-glycosyl compounds 624.27 2618.1 1148 Synechocystis sp. PCC 6803 38159170 282 28345461 28861097 38013997 37793013 41516881 35444519 37871225 43357960 37777771 25103125 41364770 43030062 41270668 41644435 39270251 36733267 29857998 40352314 41476893 41446156 37308721 41880839 37756172 39590618 45462340 41860710 42180886 43760465 42426667 39308152 24265213 43290004 40106271 28916535 43656833 41632764 36457833 38814350 36938424 38911951 41107465 39528454 39894522 44377968 45177263 40607548 40896915 42818598 29301703 35438856 38624951 40961689 43679323 39479136 36238443 28785892 33222242 33094715 30235731 27002884 33321538 29092642 27023954 35488153 28994712 31576883 33736635 39460583 29327200 29351397 28174907 36058296 32265918 39004876 36565946 30373393 31882806 37086785 29334839 34965615 30116887 26947263 29502160 34951555 33136920 37203575 27966045 32642055 38093613 29442606 37884464 41809200 28723732 27540901 35722621 29087001 CHEBI:16551 C12H22O11 C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 Trehalose, alpha,alpha'-, D- (8TMS) O-glycosyl compounds 642.93 2728.4 1148 Synechocystis sp. PCC 6803 11610 2433 33988 131756 2283 18603 1210 44739 10679 16247 33156 262855 12365 24343 139841 194802 17419 4839 107010 9624 25830 171478 1906 5749 9697 1821 1169 3266 31933 3414 73218 47881 362428 187910 75502 0 112304 12149 1540 29394 16582 15368 65389 128996 5827 71353 177058 6508 123166 254226 1812820 43284 116905 531145 523011 429990 0 262314 12759092 10333757 5181801 2796212 499877 4330 8456878 13962815 5991457 3419864 0 1527 0 10325207 0 4482650 0 1391365 9346605 10775768 8710700 3665247 2247 123397 0 9752554 6757889 4864426 410 0 9511427 10706025 6854592 3576458 0 0 7307916 9803409 8496165 2554842 CHEBI:17306 C12H22O11 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 Maltose, D- (1MEOX) (8TMS) O-glycosyl compounds 647.84 2756.1 1148 Synechocystis sp. PCC 6803 119603 73 302659 308984 146459 68871 2779 753011 190774 1387 351583 312301 90204 262166 875606 156746 32580 86495 436223 224521 4660 549131 831375 1133601 44325 263077 259415 846130 175486 271805 427042 577208 344416 2202 1083400 231297 112257 143339 595998 358243 575905 0 385432 265640 180962 1067896 179712 240573 719583 389821 754116 258079 403794 350447 698135 1258471 89566 284872 3825678 2992606 2054927 1148027 660480 204993 2022835 4193952 2199003 1401580 128969 169566 2245807 3152259 1227866 1964264 100446 10318665 2877569 3322756 2088579 1613538 196252 107732 2063134 2647632 2064923 1202124 15000 221238 3063451 2634982 1745149 997149 93115 2534 2545981 2932790 2303877 1057529 CHEBI:15440 C30H50 CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ Squalene, all-trans- Triterpenoids 662.42 2835.7 1148 Synechocystis sp. PCC 6803 1427 1476 2416 3534 4627 681 1553 6012 2853 4719 2632 11885 666 4664 6867 1995 8866 2252 7059 4124 7113 1804 1218 3506 5047 477 4902 1474 2051 11772 990 3255 14291 3161 1515 15073 4635 1906 6642 3070 1522 585 2499 5555 416 3945 746 5612 8947 3343 3769 4306 4398 10649 3070 2420 19466096 7802431 20290770 14005224 9829098 7827172 15065584 15371729 8937400 11047944 9588512 9806660 12805184 3645488 9864558 10033851 7303262 11799051 6607617 6098607 12615564 10783991 11838609 14077013 5446604 10426017 12065775 10804335 6726012 13785009 6964418 7160160 10907838 13757417 9773860 12033146 11194913 7149773 11493867 11318448 11379330 7674808 CHEBI:17505 C12H22O11 C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1 Galactinol (9TMS) O-glycosyl compounds 692.1 2981.7 1148 Synechocystis sp. PCC 6803 17842 1936 1530 5134 14123 2328 11836 774 6593 12879 1846 819 3055 2143 13528 5182 5016 42211 4700 12360 15571 19057 15480 4803 1416 2311 2798 10354 3230 6509 50835 5984 707 13243 22779 10871 4989 5268 13015 8526 27674 1095 9243 22299 6062 17347 4571 7795 7852 2837 520 6951 6809 1001 18990 3371 935 747 1289 346 308 712 1136 1009 943 226 227 403 1396 1175 1100 122 79 381 627 297 83 1331 420 150 1269 283 16965 1078 253 799 310 1087 401 959 890 700 562 350 243 809 392 500 CHEBI:16027 C10H14N5O7P C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 Adenosine-5-monophosphate (5TMS) Purine ribonucleoside monophosphates 709.23 3054.7 1148 Synechocystis sp. PCC 6803 627 146 1682 3276 1373 247 1693 3440 10378 441 821 3227 1336 4923 322 955 697 819 1474 1742 2379 6557 536 315 835 1723 328 779 7728 380 32442 5681 15628 812 726 3771 8743 8681 1888 1373 2505 1042 214 166 2279 5439 4167 2737 7590 980 605 530 62 680 642 2672 1479857 1890096 1973867 639943 1295437 1611226 1230096 1729521 923647 955165 1610025 1161227 1545078 1583211 1438844 1388009 1112187 1582285 1628210 1428779 518921 1653708 2104090 1538371 1978806 1464344 1690536 725329 1401335 1740798 1432961 1578258 1187883 2600958 2227221 1841606 2106086 1636633 1156372 1441452 2006220 1111066 CHEBI:16113 C27H46O CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 Cholesterol (1TMS) Cholesterols and derivatives 746.55 3201.9 1148 Synechocystis sp. PCC 6803 1494083 6220 5870821 3947520 447854 7028668 7058124 8769927 6594330 3875631 264057 4497164 213240 6159171 7917472 10129606 1148855 7257045 8282997 3801059 6656090 7789461 6269889 1546652 8532507 5137656 7764123 7000840 6410906 864621 8055315 7849886 4163482 6225259 7945735 3181588 8945380 5971021 6181471 6404784 3552631 5947868 7511715 7342111 9356885 365058 179588 5078030 6133054 7915927 4397502 7697822 5924807 262848 11331467 7530957 5890200 6627068 4233593 6564167 6139171 5852005 6128175 5869402 7546098 7227232 7624666 6663167 6237947 6528157 7331486 7087574 3732286 10413216 5927217 6457818 7480154 6684532 5185273 11333127 4870521 5566262 8715707 5764015 6882596 6034771 6821238 5715606 7186191 9487750 8023196 5340685 1315 6410531 7558477 6101747 7843267 6014512 Proline_13C5 RI:1304-1316 1148 Synechocystis sp. PCC 6803 13883518 5830 12013314 12328122 5396357 2113253 6935459 2075270 430946 780201 12606342 7958949 4964405 813907 10476691 16882933 7971947 11083310 12463768 1988271 2624773 3028582 10545241 2592151 11095719 2676637 1117791 16482279 1300665 393397 3261143 1367440 18567773 1133249 1341022 4838887 1324582 1060830 1215464 667686 623257 590293 1845778 924754 11759121 3654828 281536 588211 2242356 1455434 9189438 572583 987619 992347 521901 1750612 22822033 19772434 24715325 25969747 23591027 21486714 21059217 20085695 21153532 25896555 25687895 25164614 21680677 23191773 24919253 25451715 21584442 24074983 23262969 21822899 26148641 26942584 24462480 25760202 21116687 20919173 19910454 20576802 23369618 23221832 19741740 21747633 23058175 21578562 23333770 21392048 20615887 23769436 22291233 23742082 22001289 22814643 Succinate_d4 RI:1313-1322 1148 Synechocystis sp. PCC 6803 942047 3224 681293 655280 612089 770550 727471 735244 675218 747491 899328 754972 780976 753536 683169 937110 717607 600175 637536 824740 792543 678972 602557 923439 649819 677286 823571 911376 735006 691868 777715 651020 669089 767007 663093 693364 729883 786196 624256 746047 789651 755150 762554 695876 825137 911837 965163 763745 723975 682851 665086 714012 756310 987126 724915 636411 741980 675882 962321 984619 906810 777951 702618 663315 789664 914511 955937 889191 717400 767958 901691 887992 831745 861126 757829 722648 951415 960190 904056 885648 702494 686769 750821 792568 872715 797225 679077 749369 879046 780102 849158 765884 732104 807389 846837 889166 805777 825201 Salicylate_d6 RI:1520-1531 1148 Synechocystis sp. PCC 6803 9753333 3187 6372323 6023691 7602043 7364167 7432305 6624115 6612413 6971614 9016676 6706412 9136885 6911109 7613954 9631981 9116650 8414318 5690169 7693263 7591657 7461933 6691005 9520476 7731596 6751175 8273486 9355733 6759880 8796685 7517328 7602785 6011106 7151743 6710966 6284348 4042072 7042348 6546898 6905248 7196494 7121632 7274237 7277108 7275747 9509074 9934510 7147456 7686083 7293098 6159907 6400134 7072072 9992888 8084553 7477242 6506508 5782276 7258577 7810195 7383043 6221921 6446588 5752731 6418421 7551343 7440891 7165293 6432441 6802561 7276174 7399459 6474144 6952022 6761571 6918494 7667619 7703337 7070899 7236925 6090317 6094068 5993184 6378204 6747311 6454633 5852097 6871253 7248338 6445382 6747003 6017250 6205979 7061931 7025647 7125060 6382481 6972180 Pyroglutamate_13C5_15N RI:1532-1545 1148 Synechocystis sp. PCC 6803 12992768 3284 9125284 8513717 10917159 9390265 10167977 9782958 4484131 5662962 12310119 9375383 10141232 5729247 11219675 12957509 11628905 11219465 7608837 9630991 9726818 10138667 9294231 12278614 11059660 9000820 11369883 12767775 6719880 8539571 8575682 8452402 9463796 6028599 7446764 7462019 5890815 6119759 7096662 5420529 5292325 6351690 7689319 5981266 9915980 10268757 6565940 5538365 8324202 8021929 7453105 4896664 6316862 10319596 6805253 8778125 3921991 3421815 3063689 3790107 3657104 3659817 3902584 3380914 3533996 3781908 3740356 4266597 3820605 4023890 3639379 3704594 3457201 4163865 4061248 4116154 3914615 3745787 3883931 4398477 3671811 3592839 3390641 3434604 3844577 3823534 3422889 3984679 3815239 3405960 3687576 3516788 3778912 4166154 3566110 3528339 3552857 3864840 Glutamate_13C5_15N RI:1618-1632 1148 Synechocystis sp. PCC 6803 244854 4349 187231 204528 154799 60740 100677 53935 8653 5111 107726 131511 93589 7103 195432 259773 189527 204499 245224 75898 104053 136271 146568 175187 187517 99148 161018 245699 8259 6052 60344 41840 138259 6937 16643 89388 7330 11223 27842 6200 4722 8191 83439 10076 174077 166456 5574 5537 70814 96671 202204 8997 33415 113524 9315 114698 1591236 1445648 1233550 1456807 1446577 1530006 1576053 1429656 1339859 1462906 1435340 1659783 1558396 1581856 1459771 1478190 1343495 1537638 1609006 1574480 1499421 1487565 1512385 1661484 1460336 1441058 1296486 1341765 1505113 1541196 1391144 1596764 1483660 1335313 1439149 1407706 1456580 1602667 1420568 1425444 1369193 1619682 Putrescine_d4 RI:1751-1761 1148 Synechocystis sp. PCC 6803 944692 4299 837645 781469 700376 290058 444441 601686 253661 339395 976488 647291 646260 310704 702683 898663 639369 740119 660370 205951 243990 472103 663275 575928 733011 202840 577490 866602 338811 659363 418721 505885 942700 306435 431929 383264 259809 273799 324886 249529 209719 331253 277095 261351 603237 556911 170805 194272 401912 387805 526851 179495 212249 519288 277176 571970 80293 74882 115784 93012 67510 62181 79533 75801 59246 91223 66145 67078 65798 86066 92152 107599 50745 66692 77330 200491 88182 103661 92862 78286 66609 74871 70967 74213 72878 68381 74418 82626 96991 90373 73559 53069 78804 88209 85048 87760 57574 68420 Tetradecanoate_13C3 RI:1858-1868 1148 Synechocystis sp. PCC 6803 854845 2240 610594 567230 795624 642852 788722 700568 637799 624414 855569 730610 817525 769283 812244 863283 839409 758826 566691 690086 728275 825338 708975 879628 796437 650314 816046 859510 726788 846699 789092 799263 621877 644462 734686 630488 591633 686125 682010 694621 657482 743723 721826 806441 699042 889658 971676 671272 869964 835662 617365 607663 718523 908190 898377 814279 804326 725720 843195 896361 804036 748795 776380 689630 662649 869243 818259 846422 783305 828102 841513 839721 699234 797948 798712 914336 876458 902035 854051 844189 693658 726274 662128 736127 780393 756926 671327 834213 821691 734696 770296 644722 697751 846041 813309 802860 714048 788448 Glucose_13C6_1 RI:1891-1903 1148 Synechocystis sp. PCC 6803 1383917 2094 1289224 1025545 1273134 1158587 1222572 1183399 2039547 2076925 2169841 972843 1965394 2020248 1333444 1371968 1306309 1192236 956205 1188781 1200964 1298019 1210406 1292960 1472823 1135469 1272571 1377858 2327133 2383976 2091464 2088637 1139505 2199351 2145189 1038500 2070108 2116934 2102211 2140237 2197737 2143377 2553960 2297989 2778555 2399607 2487375 2603588 2545139 2406430 1130080 2544583 2475171 2344971 2512502 2472960 1961914 1539713 2093770 2225307 2030379 1691794 1958042 1731194 1703949 2149107 2012280 1813364 1477173 1694220 2108568 2118010 1768791 1584877 1716494 1803296 2190025 2208049 2104367 1308732 1344037 1618846 1628712 1778053 1982106 1403558 1464614 1751817 1732643 1780084 1930084 1174705 1777374 1883824 1963154 2041002 1785743 1375692 Hexadecanoate_13C4 RI:2054-2072 1148 Synechocystis sp. PCC 6803 605076 4898 467886 460608 520283 414413 514203 655085 464876 467102 784521 605355 649026 584607 520608 614788 558178 500924 446275 452033 477113 530170 453105 614518 512971 441709 629691 580293 557704 665266 627247 608285 552111 464769 562475 545234 551565 522689 541616 530768 489390 575911 507743 571157 484761 650398 724091 464584 602738 578469 553862 425930 507166 707605 627253 579525 546035 498039 580886 628446 557888 544441 537441 469264 431159 605447 566211 591073 565793 595053 577790 580089 520101 549662 556724 517672 623593 605249 569850 581251 482641 534778 423077 571692 547328 540520 473889 565758 580558 500058 519070 432824 448624 573403 572715 556140 480351 569805 Sucrose_13C12 RI:2626-2644 1148 Synechocystis sp. PCC 6803 217005 3073 131451 136320 218611 227963 244982 167649 227400 239365 206840 142766 269290 249701 236775 227767 226713 209985 136142 243412 243032 248742 217705 232795 228939 230189 211263 239788 236657 287086 249213 231518 127893 248609 240043 136655 256726 246540 230508 233692 242878 234074 246872 244153 243796 242654 259192 239960 261161 241720 140931 221629 239421 237853 267389 225945 140059 129319 144045 158369 157553 144900 150252 120338 120316 160297 149604 153379 146641 146342 144747 149355 126596 148974 152807 160593 153656 151561 145129 152213 123689 137029 120175 130126 144177 143542 121049 145157 149637 130069 135571 121037 132958 165242 148948 147741 136001 148460 Cholesterol_d7 RI:3190-3228 1148 Synechocystis sp. PCC 6803 117939 26542 81039 68898 96282 102314 102370 77238 89870 101676 96358 85118 110050 104965 105462 104977 105632 93912 75191 113452 119101 116603 93428 118244 112465 92581 104973 105663 102777 95684 109455 110240 61796 92703 109916 78222 107170 102647 95440 108746 105585 111691 107540 106929 108882 104881 123130 121426 103627 114982 87162 96987 105317 113356 111618 108552 89106 66068 86661 91069 82371 77788 85504 71609 80865 87789 82544 82903 89339 83056 73535 86143 88469 86580 85263 88479 90408 87065 106488 94606 70273 77930 71645 84330 89690 80471 66358 76705 91843 75047 74657 72844 68174 100425 81734 96557 76668 98430 Glucose_13C6_2 RI:1914-1927 1148 Synechocystis sp. PCC 6803 211735 3262 194287 158243 194888 178155 177710 1584207 3021035 2942724 2962390 1469349 3007734 3022964 206856 212772 205672 186069 153543 189866 193627 204060 185445 201301 233843 179703 203868 211816 3215894 3312220 3098656 3063373 1485543 3085731 3120295 1638826 3022567 2991293 3038613 3057867 3009950 3074467 2242189 2392290 2422298 2258444 2316527 1973081 2295046 2280794 1371775 2460685 2350230 2529397 2679022 2674900 309692 241398 322857 342317 316032 264061 310367 266416 262056 336019 303896 284359 236684 265534 317301 324646 271100 245435 259213 276233 339416 343013 318925 203679 210774 249452 247179 277163 303630 216184 232078 272006 272432 271326 296789 180827 273798 289837 306698 317846 273158 210310 Succinate_d4_2 RI:1313-1322 1148 Synechocystis sp. PCC 6803 3403917 3806 2286056 2189732 2340027 2766610 2699502 2449351 2483863 2694838 3232057 2518635 2883802 2741858 2588697 3398876 2731538 2313822 2121181 2971408 2877830 2548387 2264446 3344419 2484488 2494783 2891420 3321541 2682642 2668450 2829414 2466149 2245946 2777484 2457613 2323121 2638347 2845769 2284543 2708286 2853540 2740321 2780855 2571092 2980003 3301142 3514725 2741802 2707883 2556393 2249775 2595253 2752993 3590086 2738331 2417587 2401871 2191900 2689713 2914528 2725975 2410934 2329388 2156449 2396214 2776622 2828253 2730782 2373511 2495419 2711178 2695110 2439465 2605563 2491194 2404613 2868284 2890176 2698347 2748783 2288509 2236826 2260715 2430578 2643769 2471436 2199955 2448229 2674574 2363264 2560498 2368305 2338086 2586021 2565598 2671968 2431675 2606449 Glutamate_13C5_15N_2 RI:1618-1630 1148 Synechocystis sp. PCC 6803 251623 4243 193434 210720 159135 61375 102082 53534 6663 4885 108812 134576 95306 5080 202958 267851 194552 211758 252603 78137 107906 140678 151981 174858 193611 103575 168388 253018 6501 4766 62023 41425 142958 6100 17163 93656 5968 6778 26491 5393 5308 7512 84121 10110 180221 171330 6066 4718 72691 100018 208261 4791 34067 115366 8999 119112 1647503 1497047 1287942 1517738 1505286 1580814 1626086 1480081 1388558 1524998 1496184 1711971 1614943 1640509 1519704 1540112 1397289 1592312 1664669 1631375 1563122 1547965 1571826 1721076 1511886 1491323 1345257 1395425 1564823 1593745 1439535 1655816 1536315 1387587 1494570 1454449 1508386 1663721 1479159 1484008 1420149 1671852 Putrescine_d4_2 RI:1750-1762 1148 Synechocystis sp. PCC 6803 140328 3698 124630 119637 99203 38830 63793 85864 33505 46458 140922 89370 90766 42392 102488 136244 92443 109907 101424 32496 37762 69978 101051 87897 108841 36029 82429 131080 52280 96955 63478 73372 138643 46866 65328 56378 40520 42429 50402 40047 33013 51006 43278 37718 91905 81482 25291 30392 59332 56678 75597 27278 31301 75305 43183 84911 9934 8793 12269 10482 8627 11301 8964 10792 7042 9278 7418 4687 8788 9219 9417 12936 8024 6336 9537 10703 12156 11389 6456 6416 8103 7452 8918 8001 7269 5442 10259 11469 9464 8161 5832 5168 8632 10148 9647 8493 4896 8278 Cholesterol_d7_2 RI:3193-3225 1148 Synechocystis sp. PCC 6803 50621 16769 30536 30850 39371 36182 41301 32532 37162 45132 38306 33509 49097 41800 42424 44979 43093 36169 30942 44620 54389 48414 40766 51080 43269 36026 39584 36579 40062 38815 47149 42753 30453 35872 46393 32814 36250 39674 35066 49797 45221 47199 42079 41385 41347 41253 51126 50404 43240 46720 32923 39733 42066 47096 45136 48875 29097 29058 34216 38859 31660 30416 36716 31025 32323 38963 33412 35280 30023 38262 30100 34006 35516 36903 36138 36516 33856 39592 32911 35542 23987 31802 29256 33269 34589 37667 25606 31198 38660 30186 33025 27425 27956 42312 32329 41744 34834 43443 CHEBI:26271 C5H9NO2 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) Proline Proline and derivatives RI:1304-1318 1148 Synechocystis sp. PCC 6803 34433 6181 29927 31281 31036 73883 45026 14685 107677 87395 29943 29575 25034 54612 36113 33642 31399 45690 42636 79867 66276 45300 53120 29530 36394 86087 28618 36604 56461 24853 52607 30876 60041 84455 52809 25819 62832 76888 76871 81187 83471 65226 62077 45906 68088 31031 38397 81065 52785 41068 62616 116623 69681 30054 42878 39212 168505 371497 1645996 1094997 1180318 702386 345426 287078 1248315 1600102 1518462 862983 83543 325338 1016045 913812 1082482 921592 305663 327146 1060999 1185921 1046830 1227048 225460 209714 645205 793462 1008321 1119947 195006 185397 854958 649055 921104 867395 254833 375845 981532 841805 1094071 972799 CHEBI:15741 C4H6O4 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) Succinate Dicarboxylic acids and derivatives RI:1314-1325 1148 Synechocystis sp. PCC 6803 27648 4215 17209 23614 18891 18470 19757 20508 17208 20277 22520 31814 22270 18652 17649 25398 21212 18497 31445 17495 18429 14155 21558 21564 18162 18123 23989 24604 18241 16674 23930 19672 26188 23652 19993 23294 20192 25612 18868 22573 23746 23638 22523 19983 25391 26713 28784 23277 21778 22558 31226 16738 20185 28792 16450 18582 126699 141993 1593840 1330540 576982 230177 113479 127107 657137 1054289 653432 314895 95598 167265 1020626 1067344 583194 404335 120224 166681 1077458 1237169 709149 446858 119956 123095 852089 941292 556342 360718 147186 218127 884478 973353 716583 363425 160795 240356 853792 1127777 482758 130396 CHEBI:16010 C5H7NO3 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) Pyroglutamate Alpha amino acids and derivatives RI:1530-1547 1148 Synechocystis sp. PCC 6803 729563 5557 503906 705634 243874 165414 174482 646871 89602 139944 545544 2729259 281561 111793 346647 733639 435425 413104 1477276 300217 263723 313935 292919 507232 342291 256838 798065 507513 568939 561033 506709 510795 2174642 405767 437874 1033315 354835 612744 652677 664333 450096 369047 622205 498060 845247 1173749 669118 459502 672603 1192605 2185898 600576 760837 1444329 892983 1227411 31903390 32435913 72506968 62702291 57980402 31062815 28736486 29094483 47247123 58559635 57845345 37004653 36996091 39689733 54766080 55520861 48597979 40693039 35705597 42200432 58132466 60999566 51332100 36776981 33227897 38188304 45287100 51593982 46407806 30979337 31959410 39073056 54012820 50111706 47328794 29936821 32508728 40014437 53675882 57595303 45011670 19231457 CHEBI:18237 C5H9NO4 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) Glutamate Glutamic acid and derivatives RI:1614-1635 1148 Synechocystis sp. PCC 6803 40557 8018 23748 29465 20819 15747 16854 25653 7687 14763 30838 117223 19385 12278 18219 32381 19005 20584 46970 17247 8814 13823 12462 19361 17733 13918 22656 26001 7346 8564 12753 12919 62098 10687 8961 26004 7381 8807 11622 5324 7241 10848 16698 11151 18887 25793 13840 6798 11238 20534 61496 9176 9545 22354 6265 17675 12581826 13467037 28469232 24083617 22994511 12691209 11279411 11982546 17888546 22191913 22363947 14202983 14910229 15429644 21733010 21774033 19243406 14947847 13939654 16015613 22288784 23591742 19705593 13586288 13007983 15193981 17214147 19995916 18057947 12217063 12828258 15585421 20596236 19181209 18456976 11786813 12369448 15273626 21060921 22766541 17507059 7567088 CHEBI:17992 C12H22O11 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 Sucrose O-glycosyl compounds RI:2578-2671 1148 Synechocystis sp. PCC 6803 26397 34125 28301 34613 30289 27583 42887 38745 34542 31873 34654 40454 26654 33433 30041 26119 30763 28908 30193 40893 33999 31710 24163 31898 36711 36967 41168 35724 33815 25616 37711 38666 34083 37030 33508 24539 32193 44097 29480 35166 31094 30559 30429 34535 27263 43118 34298 33116 40898 32692 32065 42695 28404 44326 28446 32353 37961 60374 37511 38168 52000 49410 72196 58263 35455 51828 38619 35365 59979 78640 36143 48578 48040 29371 53277 84895 33383 42770 52591 44123 54803 91517 30869 31965 53419 41632 71394 91702 42785 37449 61767 45441 73710 89615 38147 44068 51535 44417 CHEBI:17148 C4H12N2 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 Putrescine Monoalkylamines RI:1752-1761 1148 Synechocystis sp. PCC 6803 23662 2250 22820 18041 26023 28783 27444 17099 25341 21145 24102 21581 23627 28036 8593 10925 10887 12742 9403 4487 6298 11947 10289 5327 8516 2845 6979 12664 6329 9207 9823 5247 10722 7353 7740 6056 5442 4372 6563 4274 2591 4040 5810 5493 9940 7673 6118 4627 7501 4427 5854 4299 4130 4709 7707 9399 18926 17271 31782 22025 15278 24240 19632 19843 10702 21960 19298 22771 20472 18143 21207 21154 16348 23399 21804 17784 17577 25573 23333 22363 17179 15213 14051 17008 21680 21486 18252 20926 22872 20207 21769 19183 18325 19639 21080 20181 15732 20324 CHEBI:15756 C16H32O2 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Hexadecanoate Long-chain fatty acids RI:2056-2072 1148 Synechocystis sp. PCC 6803 1103347 3967 1840483 1993986 398305 100571 194604 2141337 159995 105683 1541931 1793915 675476 197997 359298 985609 531824 612260 4122548 132374 129352 269326 366155 881388 314752 189659 2201993 609144 209565 602107 195296 395477 6701769 122608 233748 2153561 169695 126998 316272 142956 97027 155522 151913 251783 122432 710051 1162173 103502 263947 269834 6138704 131011 155716 1149169 300743 420103 838234 588530 966144 1678498 1200297 957469 1218452 490809 230592 1533597 1271525 1310155 853977 961660 878939 1184884 1016284 1307420 1171930 14198782 1613990 1160162 996820 1309375 434307 854845 281510 1663716 1191945 887940 503798 932127 1322811 478630 539893 394632 318450 1105993 1117870 1090180 390885 1325164 CHEBI:15428 C2H5NO2 C(C(=O)O)N InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Glycine Alpha amino acids RI:1310-1324 1148 Synechocystis sp. PCC 6803 164953 4613 122224 134169 104296 136615 127721 110653 114297 109862 163186 165063 118143 94763 98772 145890 108164 111357 172625 139596 117095 86919 115433 113357 101478 115475 133447 133652 96448 76988 114506 84085 147808 116192 86504 101188 101729 113143 102366 197463 101704 105551 114974 78530 145748 126664 106211 95373 92646 101020 147675 110813 108699 128168 91936 91666 686000 685122 3934948 2869893 2560625 1536859 632561 621699 1880379 2300909 2800891 1850405 554298 597711 2420513 2263672 2545662 1992356 557759 609912 2436817 2569195 2437921 1705127 557529 527154 2032624 2132741 2205642 1436903 757743 834184 2498229 2047310 2122027 1451627 841280 1019293 2363809 2535014 1993752 1251857 CHEBI:30769 C6H8O7 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) Citrate Tricarboxylic acids and derivatives RI:1810-1828 1148 Synechocystis sp. PCC 6803 71367 4881 55294 103420 23830 8706 15435 47856 10847 10701 71918 704553 40584 14271 39289 75849 50448 45189 159681 26218 20445 39356 37392 67983 35652 26390 107308 58500 24470 38377 18873 28993 328722 17175 18501 95907 19037 21246 26258 23224 19925 20618 69456 65536 78900 105398 143444 75545 78680 97808 288096 77082 88096 169490 120257 110520 1140618 1486736 909694 865647 970702 623654 1161125 1454665 768152 1009625 1171194 642393 490386 994701 865553 1055345 1037848 711214 629934 962398 729266 1476398 2576985 847972 739340 771421 749411 949370 2059060 762855 1114648 1525339 1000754 1281536 1774484 762415 1335426 1330867 475775 963426 1598444 660985 CHEBI:30887 C6H8O7 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) Isocitrate Tricarboxylic acids and derivatives RI:1811-1823 1148 Synechocystis sp. PCC 6803 5872 3988 4518 8523 3275 4014 4431 5249 3064 4872 4161 111462 8495 5505 17364 18941 17447 16360 22644 16277 13353 21700 18346 22355 18180 19814 23823 18645 7577 6499 6630 7349 33719 6411 6453 11974 7560 9733 8173 7320 8894 9286 46630 42471 53310 47998 72360 55130 48699 51146 53130 39812 51170 55883 58195 48302 1187422 1550062 757857 704940 893942 578330 1186612 1517692 640238 875593 1088441 585838 482087 1000563 748650 926396 927423 670928 645043 984994 583967 1278560 2367884 766122 766071 767488 595738 780008 1610394 679171 1136301 1562739 804441 1063811 1661205 661402 1379341 1351210 390366 829446 1451730 594401 CHEBI:25017 C6H13NO2 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) Leucine Leucine and derivatives RI:1272-1284 1148 Synechocystis sp. PCC 6803 17767 4973 16787 12495 12428 10930 15786 12619 9429 13022 11100 25610 10879 12828 9194 14855 10293 10042 27534 11667 10136 10021 11595 13547 12757 8653 12339 17721 11417 9058 10140 7240 40842 9355 10158 16743 8636 11754 8545 8534 10003 12397 9886 12352 10981 11055 8936 9936 8269 10428 81086 8709 10901 10673 9131 11102 113393 139367 6585267 4391200 2471393 1232876 119152 132374 2463967 4257867 3406437 1581263 114024 167311 3947638 4484147 2947326 1872829 149478 190653 4336812 4549039 6081262 4043365 136776 124717 3005213 3155211 5670067 2905196 176190 269683 4198229 3269951 7537860 4093633 230668 324862 3431306 3934462 3219800 1318330 CHEBI:17754 C3H8O3 C(C(CO)O)O InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Glycerol Sugar alcohols RI:1269-1278 1148 Synechocystis sp. PCC 6803 455606 3436 348288 291151 264247 150961 203578 343132 203838 158295 458220 422818 339721 197929 626320 846349 643546 780761 1093113 588187 567719 892030 879049 1136383 849293 767310 1648814 1118360 250299 327274 236308 300148 506019 231938 261202 413123 313281 278521 396389 271437 264359 274297 466841 516138 429878 763445 964098 396213 533378 724497 739410 668892 710757 1211927 776893 744899 257990 267778 322920 388483 452548 267724 331654 238181 219410 431806 477351 335989 226925 369728 332299 401354 350329 427286 352196 449886 364471 420402 445897 478767 267643 286507 228019 284784 395886 352152 241204 398112 425284 329677 351108 323990 267080 453513 284724 332636 348230 399988 CHEBI:15940 C6H5NO2 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) Nicotinate Pyridinecarboxylic acids RI:1309-1320 1148 Synechocystis sp. PCC 6803 71592 4506 54534 55115 43660 64689 63218 66973 61870 67354 72941 78182 58609 63849 60056 73793 57273 51761 57434 73124 67336 56300 51658 73286 52712 64776 71437 73099 67245 48868 64590 51974 60699 69387 57324 60530 57342 66149 50414 63991 66491 59520 67881 60534 73817 70649 74724 65859 57267 55030 62170 63398 67996 81107 59713 53872 66045 64413 94811 92046 78232 68161 62055 60322 82936 80226 86733 82110 67754 69726 78156 81455 75191 75014 66360 69484 88010 84059 85482 80830 69810 64033 77009 79259 80379 74655 63573 64474 80187 73856 82994 74455 73931 72257 76222 79695 75290 74939 CHEBI:15903 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 Glucose Hexoses RI:1891-1902 1148 Synechocystis sp. PCC 6803 25648 3043 17820 8761 14068 15892 29808 16559202 17526761 17703430 24289708 9393190 16782491 16901668 21007 19995 23278 23078 14345 24343 31306 19761 13667 13701 27527 16371 11467 19177 22900847 26323540 17947579 18406757 14963317 19966711 19274843 10105830 17704308 18263644 18872052 18807916 19518215 18672295 21946186 18995814 24772167 19856826 20098689 22879841 21106481 19966546 11316617 22714845 21018518 20003939 21452173 22172357 18188 10302 26406 26936 30744 33687 13846 14128 22375 27558 29480 40125 9574 13827 24848 23138 25186 35212 12299 20165 22777 28025 22231 20090 12445 13121 19923 28099 24287 24329 13571 13768 17088 22508 21634 24227 14052 12967 20690 22874 26203 26435