gamma-butyrobetainyl-CoA Marvin 02281115072D 57 59 0 0 0 0 999 V2000 10.8034 -9.4262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1360 -8.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5485 -10.2109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4685 -9.4262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7235 -10.2109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0334 -10.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -13.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 -13.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -13.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -13.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 -13.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -12.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -12.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -11.4048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 -11.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -10.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -10.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -9.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -9.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -9.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -10.1671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9426 -9.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 -9.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 -9.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1005 -9.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -8.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -10.5797 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2755 -8.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2755 -10.5797 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6255 -9.7546 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.2755 -9.7546 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.6839 -9.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 -10.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4135 -11.7034 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0635 -11.7034 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.2385 -11.7034 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 -12.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5880 -9.1714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2012 -9.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9236 -8.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9156 -9.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2012 -10.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7441 -8.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6301 -9.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9157 -10.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6301 -10.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3445 -9.3107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -13.4673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 -14.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 -13.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 -13.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6584 -13.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3729 -13.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0873 -13.8798 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8018 -13.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0873 -14.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8018 -14.2923 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 13 10 1 0 0 0 0 10 9 1 0 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 11 2 0 0 0 0 12 14 1 0 0 0 0 16 14 1 0 0 0 0 13 12 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 21 19 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 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 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 32 25 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 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:61513 > gamma-butyrobetainyl-CoA(3-) > A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of γ-butyrobetainyl-CoA. > 3 > gamma-butyrobetainyl-CoA trianion; gamma-butyrobetaine-CoA; 4-(trimethylamino)butanoyl-CoA > C28H46N8O17P3S > 891.69500 > 891.19309 > -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)CCC[N+](C)(C)C > InChI=1S/C28H49N8O17P3S/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/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/t17-,21-,22-,23+,27-/m1/s1 > QAMRRBGWSPTAEJ-SVHODSNWSA-K > GAMMA-BUTYROBETAINYL-COA $$$$