Marvin 11261216502D 55 57 0 0 1 0 999 V2000 13.8968 -10.4738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6112 -11.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6112 -10.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3257 -10.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1852 -6.4328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5178 -5.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9303 -7.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8503 -6.4328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1053 -7.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4152 -7.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4395 -10.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1823 -10.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7250 -10.8863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0106 -10.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2961 -10.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7534 -9.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0106 -9.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7534 -8.4113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3245 -8.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0389 -7.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4679 -7.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3409 -6.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7534 -6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1659 -6.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0389 -7.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3244 -6.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1823 -6.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8323 -6.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4823 -6.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 -5.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 -7.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6573 -5.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6573 -7.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 -6.7612 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.6573 -6.7612 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.0657 -6.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6203 -7.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7953 -8.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4453 -8.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6203 -8.7099 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.6203 -9.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9698 -6.1779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5830 -6.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3054 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2974 -6.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5830 -7.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1260 -5.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0119 -6.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2975 -7.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0119 -7.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7263 -6.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7547 -10.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0402 -11.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0402 -10.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4691 -10.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 42 1 1 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 7 10 1 6 0 0 0 8 36 1 1 0 0 0 9 8 1 0 0 0 0 9 37 1 6 0 0 0 17 14 1 0 0 0 0 14 13 1 0 0 0 0 13 11 1 0 0 0 0 11 12 1 0 0 0 0 12 1 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 20 18 1 0 0 0 0 17 16 1 0 0 0 0 20 19 2 0 0 0 0 20 25 1 0 0 0 0 25 23 1 0 0 0 0 23 21 1 0 0 0 0 21 27 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 34 1 0 0 0 0 34 28 1 0 0 0 0 28 35 1 0 0 0 0 35 29 1 0 0 0 0 34 30 2 0 0 0 0 34 31 1 0 0 0 0 35 32 2 0 0 0 0 35 33 1 0 0 0 0 36 29 1 0 0 0 0 37 40 1 0 0 0 0 40 38 1 0 0 0 0 40 39 1 0 0 0 0 40 41 2 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 45 43 2 0 0 0 0 46 43 1 0 0 0 0 47 44 2 0 0 0 0 48 45 1 0 0 0 0 47 45 1 0 0 0 0 49 46 2 0 0 0 0 50 48 2 0 0 0 0 51 48 1 0 0 0 0 50 49 1 0 0 0 0 52 54 1 0 0 0 0 53 54 2 0 0 0 0 4 54 1 0 0 0 0 52 55 1 0 0 0 0 M END > CHEBI:71244 > malonyl-CoA methyl ester > An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester. > 3 > malonyl-coenzyme A methyl ester; 5'-O-[hydroxy({hydroxy[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate} > C25H40N7O19P3S > 867.60700 > 867.13125 > 0 > COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,18-,19-,20?,24-/m1/s1 > CHQAJZULNPRMEN-FZEDXVDRSA-N > CPD-12454 $$$$