Marvin 01071316242D 70 72 0 0 1 0 999 V2000 12.5216 -17.5371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8543 -17.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2668 -18.3217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1868 -17.5371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4418 -18.3217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7516 -18.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 -21.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 -21.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 -21.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -21.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -21.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -20.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -20.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -19.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -19.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -19.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -18.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 -17.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -17.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 -17.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -18.2780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6609 -17.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 -17.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1687 -17.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8187 -17.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 -17.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 -18.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9937 -17.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9937 -18.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 -17.8655 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9937 -17.8655 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4021 -17.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9567 -18.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1317 -19.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 -19.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9567 -19.8142 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.9567 -20.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3063 -17.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9195 -17.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6418 -16.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6339 -17.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9195 -18.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4624 -16.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3483 -17.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6339 -19.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3483 -18.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0628 -17.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -21.5781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9477 -22.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9477 -21.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 -21.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3767 -21.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9491 -21.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7741 -21.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4886 -21.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2030 -21.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0280 -21.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7425 -21.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4569 -21.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2819 -21.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9963 -21.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7109 -21.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4254 -21.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1398 -21.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8543 -21.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0912 -21.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3767 -22.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8056 -21.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5200 -21.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2346 -21.9905 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 51 52 1 0 0 0 0 70 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 52 66 1 0 0 0 0 52 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 M END > CHEBI:71539 > (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA > An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. > 3 > 3-oxodihomo gamma-linolenoyl-CoA; 3-oxodihomo gamma-linolenoyl-CoA; (8Z,11Z,14Z)-3-oxoicosatrienoyl-CoA; (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-coenzyme A; (8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-coenzyme A; (8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C41H66N7O18P3S > 1069.98500 > 1069.33979 > 0 > CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=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/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 > DJFXNRBQUUFIOS-DDQUOPDJSA-N $$$$