Marvin 10240611402D 51 53 0 0 1 0 999 V2000 23.7699 -2.0121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1025 -1.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5150 -2.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4350 -2.0121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6900 -2.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9999 -3.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0242 -6.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7670 -6.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3097 -6.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5953 -6.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8808 -6.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3381 -4.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5953 -5.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3381 -3.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9092 -3.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6236 -3.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0526 -2.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9256 -1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3381 -2.3405 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.7506 -1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6236 -2.7530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9091 -2.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7670 -2.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4170 -2.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0670 -2.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5920 -1.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5920 -3.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2420 -1.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2420 -3.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5920 -2.3405 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 20.2420 -2.3405 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 21.6504 -1.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2050 -3.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3800 -4.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0300 -4.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2050 -4.2892 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 22.2050 -5.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5545 -1.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1677 -2.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8901 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8821 -1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1677 -3.1342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7106 -1.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5966 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8822 -3.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5966 -3.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3110 -1.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4815 -6.0531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.1960 -7.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1960 -6.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9104 -6.0531 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 M END > CHEBI:15351 > acetyl-CoA > An acyl-CoA having acetyl as its S-acetyl component. > 3 > CHEBI:40470; CHEBI:2408; CHEBI:13712; CHEBI:22192 > S-acetyl-coenzyme A; S-acetyl-CoA; Acetyl-CoA; Acetyl coenzyme A; AcCoA > 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) > C23H38N7O17P3S > 809.57208 > 809.12577 > 0 > 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/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 > ZSLZBFCDCINBPY-ZSJPKINUSA-N > 72-89-9 > 78145 > 72-89-9 > ECMDB01206 > C00024 > C00007259 > ACO > Acetyl-CoA > YMDB00312 > 12527305; 12739170; 15247244; 16101314; 16667687; 16708165; 17189273; 17242360; 17631502; 18613815; 19356710; 19596230; 19914586; 3950616 $$$$