CDK 2/12/10,15:26 66 68 0 0 0 0 0 0 0 0999 V2000 15.6137 -10.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9463 -10.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3588 -11.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2788 -10.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5338 -11.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8437 -12.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6108 -15.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1535 -15.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 -15.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1819 -13.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 -14.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1819 -12.8384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7530 -12.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 -12.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8964 -11.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7694 -10.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1819 -11.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5944 -10.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 -11.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7529 -11.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6108 -11.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2608 -11.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9108 -11.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4358 -10.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4358 -12.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0858 -10.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0858 -12.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4358 -11.1883 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.0858 -11.1883 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.4942 -10.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0488 -12.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2238 -13.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8738 -13.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0488 -13.1370 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.0488 -13.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3983 -10.6050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0115 -11.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7339 -9.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7259 -10.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0115 -11.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5544 -9.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4404 -11.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7260 -12.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4404 -11.9819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1548 -10.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3253 -14.9009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7543 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1832 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8977 -15.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6121 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3266 -15.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0411 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7556 -15.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4700 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1845 -15.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8990 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6134 -15.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3279 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0424 -15.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7569 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0398 -15.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0398 -16.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4687 -15.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4687 -16.1384 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 63 1 0 0 0 0 63 49 1 0 0 0 0 49 65 1 0 0 0 0 65 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 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 63 64 2 0 0 0 0 65 66 2 0 0 0 0 M CHG 1 27 -1 M CHG 1 29 -1 M CHG 1 34 -1 M CHG 1 35 -1 M END > CHEBI:57349 > 3-oxopalmitoyl-CoA(4-) > An acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA. > 3 > 3-oxohexadecanoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} > C37H60N7O18P3S > 1015.89500 > 1015.29503 > -4 > CCCCCCCCCCCCCC(=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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1 > NQMPLXPCRJOSHL-BBECNAHFSA-J $$$$