(3R)-citramalyl-CoA

Properties Image MNX_ID MNXM17060 reference chebi:75637 formula C26H37N7O20P3S global charge -5 mol weight 892.6 InChIKey XYGOWHUIVNMEIA-FCVHJOHKSA-I InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26-/m1/s1 SMILES CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26-/m1/s1 SMILES (mnx) [CH3:1][C:25]([CH3:2])([CH2:10][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:9][C@@H:13]1[C@@H:18]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:17]([OH:36])[C@H:23]([N:33]2[CH:12]=[N:32][C:16]3=[C:20]([NH2:27])[N:30]=[CH:11][N:31]=[C:21]32)[O:51]1)[C@H:19]([C:22](=[N:29][CH2:5][CH2:4][C:14](=[N:28][CH2:6][CH2:7][S:57][C:15]([CH2:8][C@:26]([CH3:3])([C:24](=[O:39])[OH:40])[OH:41])=[O:35])[OH:34])[OH:38])[OH:37]

Parent-child relations graph

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