Marvin 08271316122D 67 69 0 0 1 0 999 V2000 12.6139 -2.1630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9464 -1.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3589 -2.9475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2790 -2.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5339 -2.9475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8439 -3.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -6.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 -6.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 -6.6165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -6.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -6.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -4.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -5.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -4.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -4.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -3.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8966 -2.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 -1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -2.9039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7531 -2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 -2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2610 -2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9110 -2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4360 -1.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4360 -3.3164 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.0860 -1.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0860 -3.3164 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4360 -2.4914 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0860 -2.4914 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4944 -1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0490 -3.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2240 -4.4401 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.8740 -4.4401 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.0490 -4.4401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.0490 -5.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3985 -1.9080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0117 -2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7341 -1.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7261 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0117 -3.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5546 -1.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4406 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7262 -3.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4406 -3.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1550 -2.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3254 -6.2040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 -7.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 -6.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 -6.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1833 -6.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8977 -6.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6122 -6.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3266 -6.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0411 -6.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7555 -6.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4701 -6.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1845 -6.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4689 -6.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1846 -7.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7555 -7.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4699 -7.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3267 -7.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0411 -7.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6121 -7.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8977 -7.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 60 1 0 0 0 0 60 52 1 0 0 0 0 58 59 1 0 0 0 0 58 57 1 0 0 0 0 61 59 2 0 0 0 0 63 61 1 0 0 0 0 62 63 1 0 0 0 0 65 62 1 0 0 0 0 56 57 1 0 0 0 0 56 55 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:75121 > (11Z)-octadecenoyl-CoA(4-) > An octadecenoyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-octadecenoyl-CoA. > 3 > C18:1(omega-7)-CoA(4-); 11cis-octadecenoyl-coenzyme A(4-); 11cis-octadecenoyl-CoA(4-); (11Z)-octadecenoyl-coenzyme A(4-); (11Z)-octadecenoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-octadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate} > C39H64N7O17P3S > 1027.94800 > 1027.33142 > -4 > CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 > InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9-/t28-,32-,33-,34+,38-/m1/s1 > HEJOXXLSCAQQGQ-SAIINBSPSA-J $$$$