Marvin 01061116442D 56 58 0 0 1 0 999 V2000 25.7751 -9.6988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1077 -9.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5202 -10.4834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.4402 -9.6988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.6952 -10.4834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0051 -11.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0295 -13.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7722 -14.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3149 -14.1523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6005 -13.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8860 -14.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3433 -12.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6005 -12.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3433 -11.6773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9144 -11.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6288 -11.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0578 -10.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9308 -9.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3433 -10.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7558 -9.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6288 -10.4397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9144 -10.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7722 -10.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4222 -10.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0722 -10.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5972 -9.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5972 -10.8522 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.2472 -9.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2472 -10.8522 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5972 -10.0272 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.2472 -10.0272 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.6557 -9.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2102 -11.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3852 -11.9759 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 25.0352 -11.9759 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 24.2102 -11.9759 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.2102 -12.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5597 -9.4439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1730 -9.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8953 -8.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8874 -9.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1730 -10.8209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7158 -8.7764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6018 -9.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8874 -11.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6018 -10.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3162 -9.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4867 -13.7398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.2013 -14.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2013 -14.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6301 -14.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6301 -14.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3446 -13.7398 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.9157 -13.7398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9157 -12.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2013 -12.5023 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 49 1 0 0 0 0 49 54 1 0 0 0 0 54 52 1 0 0 0 0 49 50 2 0 0 0 0 52 51 2 0 0 0 0 52 53 1 0 0 0 0 54 55 1 1 0 0 0 55 56 1 0 0 0 0 M CHG 5 27 -1 29 -1 34 -1 35 -1 53 -1 M END > CHEBI:60909 > (S)-ethylmalonyl-CoA(5-) > An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA. > 3 > (S)-ethylmalonyl-CoA(5-); (S)-ethylmalonyl coenzyme A(5-); (S)-2-ethylmalonyl-CoA(5-); (2S)-ethylmalonyl-CoA; (2S)-ethylmalonyl coenzyme A(5-); (2S)-2-ethylmalonyl-CoA(5-) > 3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-carboxylatobutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} > C26H37N7O19P3S > 876.59400 > 876.11052 > -5 > CC[C@@H](C([O-])=O)C(=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/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 > VUGZQVCBBBEZQE-UQCJFRAESA-I > 17548827; 19458256 $$$$