(R)-malyl-CoA

Properties Image MNX_ID MNXM48549 reference chebi:77427 formula C25H35N7O20P3S global charge -5 mol weight 878.573 InChIKey HJQWLHMLMCDAEL-UEOCDHLLSA-I InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13-,17-,18-,19+,23-/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@@H](O)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13-,17-,18-,19+,23-/m1/s1 SMILES (mnx) [CH3:1][C:25]([CH3:2])([CH2:9][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:8][C@@H:13]1[C@@H:18]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:17]([OH:36])[C@H:23]([N:32]2[CH:11]=[N:31][C:16]3=[C:20]([NH2:26])[N:29]=[CH:10][N:30]=[C:21]32)[O:50]1)[C@H:19]([C:22](=[N:28][CH2:4][CH2:3][C:14](=[N:27][CH2:5][CH2:6][S:56][C:15]([CH2:7][C@H:12]([C:24](=[O:39])[OH:40])[OH:33])=[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) 1