ChEBI Marvin 11130611342D 58 60 0 0 1 0 999 V2000 29.3748 -11.1173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7074 -10.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1199 -11.9019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.0399 -11.1173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2949 -11.9019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6048 -12.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6291 -15.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3719 -15.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9146 -15.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2002 -15.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4857 -15.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9430 -13.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2002 -14.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9430 -13.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5141 -13.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2285 -12.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6575 -11.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5305 -10.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9430 -11.4457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 22.3555 -10.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2285 -11.8582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5140 -11.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3719 -11.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0219 -11.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6719 -11.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1969 -10.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1969 -12.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8469 -10.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8469 -12.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1969 -11.4457 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 25.8469 -11.4457 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 27.2553 -10.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8099 -12.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9849 -13.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6349 -13.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8099 -13.3944 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 27.8099 -14.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1594 -10.8624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7726 -11.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 -10.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4870 -11.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7726 -12.2394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3155 -10.1949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2015 -11.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4871 -12.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2015 -12.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9159 -11.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0864 -15.1583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.5154 -15.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9443 -15.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6588 -15.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3733 -15.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0877 -15.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8022 -15.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8009 -15.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8009 -16.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2299 -15.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2299 -16.3958 0.0000 O 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 55 1 0 0 0 0 55 49 1 0 0 0 0 49 57 1 0 0 0 0 57 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 55 56 2 0 0 0 0 57 58 2 0 0 0 0 M END > CHEBI:28264 > 3-oxooctanoyl-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-oxooctanoic acid. > 3 > CHEBI:1645; CHEBI:20175 > 3-oxooctanoyl-coenzyme A; 3-Oxooctanoyl-CoA; 3-ketooctanoyl-coenzyme A; 3-ketooctanoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} > C29H48N7O18P3S > 907.71508 > 907.19894 > 0 > CCCCCC(=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/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1 > WPIVBCGRGVNDDT-CECATXLMSA-N > 11066711 > C05267 > 344310 $$$$