4-methylpentanoyl-CoA

Properties Image MNX_ID MNXM149082 reference chebi:131445 formula C27H42N7O17P3S global charge -4 mol weight 861.654 InChIKey GESPQCUXDWNNGU-HDRQGHTBSA-J InChI InChI=1S/C27H46N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1 SMILES CC(C)CCC(=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/C27H46N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1 SMILES (mnx) [CH3:1][CH:15]([CH3:2])[CH2:5][CH2:6][C:18](=[O:36])[S:55][CH2:10][CH2:9][N:29]=[C:17]([CH2:7][CH2:8][N:30]=[C:25]([C@@H:22]([C:27]([CH3:3])([CH3:4])[CH2:12][O:48][P:54]([OH:45])(=[O:46])[O:51][P:53]([OH:43])(=[O:44])[O:47][CH2:11][C@@H:16]1[C@@H:21]([O:50][P:52]([OH:40])([OH:41])=[O:42])[C@@H:20]([OH:37])[C@H:26]([N:34]2[CH:14]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:13][N:32]=[C:24]32)[O:49]1)[OH:38])[OH:39])[OH:35]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 2