a medium-chain (3S)-3-hydroxy-2-methylacyl-CoA

Properties Image MNX_ID MNXM1134501 reference metacycM:Medium-Chain-3S-Hydroxy-2-Methyl-CoAs formula C28H43N7O18P3S* global charge -4 mol weight   InChIKey   InChI   SMILES [*]CCC[C@H](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/C29H50N7O18P3S/c1-5-6-7-17(37)16(2)28(42)58-11-10-31-19(38)8-9-32-26(41)23(40)29(3,4)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h14-18,21-23,27,37,39-40H,5-13H2,1-4H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t16?,17-,18+,21+,22+,23-,27+/m0/s1/i1+1 SMILES (mnx) [13CH3:1][CH2:5][CH2:6][CH2:7][C@@H:17]([CH:16]([CH3:2])[C:28](=[O:42])[S:58][CH2:11][CH2:10][N:31]=[C:19]([CH2:8][CH2:9][N:32]=[C:26]([C@@H:23]([C:29]([CH3:3])([CH3:4])[CH2:13][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:12][C@@H:18]1[C@@H:22]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:21]([OH:39])[C@H:27]([N:36]2[CH:15]=[N:35][C:20]3=[C:24]([NH2:30])[N:33]=[CH:14][N:34]=[C:25]32)[O:52]1)[OH:40])[OH:41])[OH:38])[OH:37]

Parent-child relations graph

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