octanoyl-CoA

Properties Image MNX_ID MNXM1093479 reference chebi:57386 formula C29H46N7O17P3S global charge -4 mol weight 889.708 InChIKey KQMZYOXOBSXMII-CECATXLMSA-J InChI InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1 SMILES CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] MNX internals InChI (mnx) InChI=1/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1 SMILES (mnx) [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][C:20](=[O:38])[S:57][CH2:13][CH2:12][N:31]=[C:19]([CH2:10][CH2:11][N:32]=[C:27]([C@@H:24]([C:29]([CH3:2])([CH3:3])[CH2:15][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:14][C@@H:18]1[C@@H:23]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:22]([OH:39])[C@H:28]([N:36]2[CH:17]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:16][N:34]=[C:26]32)[O:51]1)[OH:40])[OH:41])[OH:37]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 105 in models (compartimentalized) 75