Ketcher 06082115482D 1 1.00000 0.00000 0 54 56 0 1 0 999 V2000 30.1046 -1.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2964 -1.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7959 -2.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4882 -1.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7970 -2.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 -3.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9366 -6.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8360 -7.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0715 -7.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2065 -6.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3413 -7.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1059 -5.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2065 -5.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1059 -4.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3757 -4.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2408 -3.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9710 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6064 -1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1059 -2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6054 -1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2408 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3756 -2.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8360 -2.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8339 -2.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8318 -2.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8350 -1.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8350 -3.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8329 -1.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8329 -3.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8350 -2.2517 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.8329 -2.2517 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.5382 -1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2097 -3.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2108 -4.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2087 -4.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2097 -4.6112 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.2097 -5.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0546 -1.5454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7971 -2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4609 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6621 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7971 -3.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4544 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5272 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6622 -3.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5272 -3.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3922 -1.7142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7012 -6.7470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.4315 -6.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1616 -6.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5663 -7.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5663 -8.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2965 -7.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2965 -8.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 51 1 0 0 0 51 49 1 0 0 0 49 53 1 0 0 0 53 50 1 0 0 0 51 52 2 0 0 0 53 54 2 0 0 0 M END > CHEBI:15345 > acetoacetyl-CoA > A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. > 3 > CHEBI:41333; CHEBI:2392; CHEBI:11756; CHEBI:13706; CHEBI:22173 > S-acetoacetyl-coenzyme A; S-Acetoacetyl-coenzym A; S-acetoacetyl-CoA; Acetoacetyl-CoA; Acetoacetyl coenzyme A; acetoacetyl CoA; 3-Acetoacetyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} > C25H40N7O18P3S > 851.610 > 851.13634 > 0 > CC(=O)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)N1C=NC2=C1N=CN=C2N > InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1 > OJFDKHTZOUZBOS-CITAKDKDSA-N > 1420-36-6 > 78273 > 1420-36-6 > DB03059 > C00332 > C00007269 > LMFA07050030 > CAA > Acetoacetyl-CoA > 10806397; 11137815; 11451959; 12501183; 1682408; 16887802; 239468; 24211201; 26527136; 27093562; 27124816; 28062645; 29226071; 32218776; 6118268; 6150478; 7857927 $$$$