Marvin 12050613552D 53 55 0 0 1 0 999 V2000 11.0047 -11.2562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3373 -10.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7498 -12.0408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6698 -11.2562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9248 -12.0408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2347 -12.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 -15.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 -15.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -15.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -15.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -15.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -14.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -14.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -13.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -13.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -12.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -11.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -10.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -11.5846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9854 -10.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -11.9971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1439 -11.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 -11.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 -11.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 -11.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 -10.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 -12.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 -10.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 -12.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 -11.5846 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.4768 -11.5846 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.8852 -11.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 -12.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 -13.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2648 -13.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 -13.5333 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.4398 -14.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7893 -11.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4025 -11.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1249 -10.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1169 -11.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4025 -12.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9454 -10.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8314 -11.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1170 -12.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8314 -12.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5458 -11.1407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 -15.2972 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 -16.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 -15.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 -14.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 -15.2972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8597 -15.7097 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 52 1 0 0 0 0 52 51 1 0 0 0 0 52 53 1 0 0 0 0 M END > CHEBI:15479 > isobutyryl-CoA > A short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A. > 3 > CHEBI:19712; CHEBI:41634; CHEBI:12754; CHEBI:11629; CHEBI:1214 > Isobutyryl-CoA; isobutanoyl-CoA; 2-methylpropionyl-CoA; 2-Methylpropionyl-CoA; 2-Methylpropanoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate} > C25H42N7O17P3S > 837.62524 > 837.15708 > 0 > CC(C)C(=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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 > AEWHYWSPVRZHCT-NDZSKPAWSA-N > 15621-60-0 > 78216 > 15621-60-0 > C00630 > ISOBUTYRYL-COA > CO6 > Isobutyryl-CoA > 12359132; 17304052; 17955482; 3756180; 8557569 $$$$