2-hydroxyisobutanoyl-CoA

Properties Image MNX_ID MNXM162736 reference chebi:131780 formula C25H38N7O18P3S global charge -4 mol weight 849.599 InChIKey FFVUICCDNWZCRC-ZSJPKINUSA-J InChI InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,16-,17-,18+,22-/m1/s1 SMILES CC(C)(O)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/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,16-,17-,18+,22-/m1/s1 SMILES (mnx) [CH3:1][C:24]([CH3:2])([CH2:10][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:9][C@@H:13]1[C@@H:17]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:16]([OH:34])[C@H:22]([N:32]2[CH:12]=[N:31][C:15]3=[C:19]([NH2:26])[N:29]=[CH:11][N:30]=[C:20]32)[O:48]1)[C@H:18]([C:21](=[N:28][CH2:6][CH2:5][C:14](=[N:27][CH2:7][CH2:8][S:54][C:23]([C:25]([CH3:3])([CH3:4])[OH:38])=[O:37])[OH:33])[OH:36])[OH:35]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 1