Ketcher 04241511172D 1 1.00000 0.00000 0 56 58 0 1 0 999 V2000 16.2724 -3.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4643 -2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9638 -4.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6560 -3.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9647 -4.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5509 -4.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 -8.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0037 -8.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -8.6215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -8.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 -8.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2735 -6.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -7.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2735 -5.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -5.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4084 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1386 -4.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 -2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2735 -3.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 -2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4084 -4.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -3.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0037 -3.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0016 -3.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9995 -3.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -2.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -4.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0006 -2.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0006 -4.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -3.6264 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.0006 -3.6264 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.7060 -2.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3776 -4.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3785 -5.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3765 -5.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3776 -5.9862 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.3776 -6.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2224 -2.9203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9649 -3.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6288 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8300 -3.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9649 -4.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6223 -2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6951 -3.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8301 -5.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6951 -4.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5601 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8689 -8.1220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -9.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -8.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5992 -8.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4642 -8.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3293 -8.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1946 -8.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1970 -9.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3331 -10.1220 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 13 10 1 0 0 0 10 9 1 0 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 16 14 1 0 0 0 13 12 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 21 19 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 32 25 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 50 1 0 0 0 50 49 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 2 0 0 0 53 54 1 0 0 0 54 55 2 0 0 0 55 56 1 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:85110 > (3E,5Z)-dienoyl-CoA(4-) > A trans-3-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate functions of any (3E,5Z)-dienoyl-CoA; major species at pH 7.3. > 3 > trans-3,cis-5-dienoyl-CoA(4-); a (3E,5Z)-dienoyl-CoA; 3-trans,5-cis-dienoyl-CoA(4-) > C27H37N7O17P3SR > 856.608 > 856.11795 > -4 > CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C=C/[*] $$$$