a 2-methyl-3-oxoacyl-CoA

Properties Image MNX_ID MNXM1133828 reference metacycM:2-Methyl-3-oxoacyl-CoAs formula C26H37N7O18P3S* global charge -4 mol weight   InChIKey   InChI   SMILES [*]CC(=O)C(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](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] MNX internals InChI (mnx) InChI=1/C27H44N7O18P3S/c1-5-15(35)14(2)26(40)56-9-8-29-17(36)6-7-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,16,19-21,25,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14?,16-,19-,20-,21+,25-/m1/s1/i1+1 SMILES (mnx) [13CH3:1][CH2:5][C:15]([CH:14]([CH3:2])[C:26](=[O:40])[S:56][CH2:9][CH2:8][N:29]=[C:17]([CH2:6][CH2:7][N:30]=[C:24]([C@@H:21]([C:27]([CH3:3])([CH3:4])[CH2:11][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:10][C@@H:16]1[C@@H:20]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:19]([OH:37])[C@H:25]([N:34]2[CH:13]=[N:33][C:18]3=[C:22]([NH2:28])[N:31]=[CH:12][N:32]=[C:23]32)[O:50]1)[OH:38])[OH:39])[OH:36])=[O:35]

Parent-child relations graph

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