3-hydroxy-3-(methylsulfanyl)propanoyl-CoA

Properties Image MNX_ID MNXM145738 reference chebi:84995 formula C25H38N7O18P3S2 global charge -4 mol weight 881.666 InChIKey AQFMEWZPKSMDQK-HRPHHVHRSA-J InChI InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,15?,18-,19-,20+,24-/m1/s1 SMILES CSC(O)CC(=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/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,15?,18-,19-,20+,24-/m1/s1 SMILES (mnx) [CH3:1][C:25]([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:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:36])[C@H:24]([N:32]2[CH:12]=[N:31][C:17]3=[C:21]([NH2:26])[N:29]=[CH:11][N:30]=[C:22]32)[O:48]1)[C@H:20]([C:23](=[N:28][CH2:5][CH2:4][C:14](=[N:27][CH2:6][CH2:7][S:55][C:16]([CH2:8][CH:15]([OH:34])[S:54][CH3:3])=[O:35])[OH:33])[OH:38])[OH:37]

Parent-child relations graph

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