ChEBI Marvin 10300611122D 56 58 0 0 1 0 999 V2000 29.6775 -2.8664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0101 -2.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4226 -3.6510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3426 -2.8664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5976 -3.6510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9075 -4.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9318 -6.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6746 -7.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2173 -7.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5029 -6.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7884 -7.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2457 -5.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5029 -6.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2457 -4.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8168 -4.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5312 -4.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9602 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8332 -2.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2457 -3.1948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 22.6582 -2.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5312 -3.6073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8167 -3.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6746 -3.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3246 -3.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9746 -3.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4996 -2.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4996 -4.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1496 -2.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1496 -4.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4996 -3.1948 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 26.1496 -3.1948 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 27.5580 -2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1126 -4.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2876 -5.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9376 -5.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1126 -5.1435 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 28.1126 -5.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4621 -2.6115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0753 -3.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7977 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7897 -2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0753 -3.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6182 -1.9440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5042 -3.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7898 -4.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5042 -3.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2186 -2.7509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3891 -6.9074 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.1035 -8.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1035 -7.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8180 -6.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5325 -8.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5325 -7.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2469 -6.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9614 -7.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6759 -6.9074 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 51 53 1 0 0 0 0 53 52 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > CHEBI:27648 > 3-oxohexanoyl-CoA > An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid. > 3 > CHEBI:1641; CHEBI:20172 > Coenzyme A, S-(3-oxohexanoate); adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester; 3-oxohexanoyl-coenzyme A; 3-Oxohexanoyl-CoA; 3-Ketohexanoyl-coenzyme A; 3-Ketohexanoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} > C27H44N7O18P3S > 879.66192 > 879.16764 > 0 > CCCC(=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)n1cnc2c(N)ncnc12 > InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1 > NFOYYXQAVVYWKV-HDRQGHTBSA-N > 19774-86-8 > 19774-86-8 > C05269 > 1550553; 344310 $$$$