Marvin 01261115332D 57 59 0 0 1 0 999 V2000 14.9863 -4.7218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3188 -4.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7315 -5.5064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6513 -4.7218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9063 -5.5064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2163 -6.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2405 -8.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 -9.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 -9.1753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -8.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -9.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -7.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -7.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -6.7003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1255 -6.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 -6.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2689 -5.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 -4.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -5.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9670 -4.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 -5.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1254 -5.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 -5.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -5.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2833 -5.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8083 -4.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8083 -5.8752 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.4583 -4.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4583 -5.8752 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8083 -5.0502 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.4583 -5.0502 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.8667 -4.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4213 -6.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5963 -6.9989 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.2464 -6.9989 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.4213 -6.9989 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.4213 -7.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7710 -4.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3841 -5.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1065 -3.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0985 -4.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3841 -5.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9270 -3.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8131 -5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0987 -6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8131 -5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5275 -4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6978 -8.7628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4122 -10.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4122 -9.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1267 -8.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8412 -9.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5558 -8.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2702 -9.1756 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2702 -10.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9847 -8.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1510 -9.6317 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 2 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 54 56 1 0 0 0 0 54 57 1 0 0 0 0 M CHG 5 27 -1 29 -1 34 -1 35 -1 54 1 M END > CHEBI:60933 > (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-) > An acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3. > 3 > crotonobetainyl-coenzyme A(3-); crotonobetainyl-coenzyme A trianion; crotonobetainyl-CoA(3-); crotonobetainyl-CoA trianion; crotonobetainyl-CoA; (E)-4-(trimethylammonio)but-2-enoyl-CoA trianion > C28H44N8O17P3S > 889.67900 > 889.17744 > -3 > 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[N+](C)(C)C > InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1 > WAUPBDVHJXXZGW-HXPULJKESA-K > CROTONOBETAINYL-COA $$$$