3-(methylsulfanyl)acryloyl-CoA

Properties Image MNX_ID MNXM12264 reference chebi:84994 formula C25H36N7O17P3S2 global charge -4 mol weight 863.651 InChIKey ZGBNNHAIMKRDOC-CABWFRLRSA-J InChI InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b8-5+/t14-,18-,19-,20+,24-/m1/s1 SMILES CS/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/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b8-5+/t14-,18-,19-,20+,24-/m1/s1 SMILES (mnx) [CH3:1][C:25]([CH3:2])([CH2:11][O:46][P:52]([OH:43])(=[O:44])[O:49][P:51]([OH:41])(=[O:42])[O:45][CH2:10][C@@H:14]1[C@@H:19]([O:48][P:50]([OH:38])([OH:39])=[O:40])[C@@H:18]([OH:35])[C@H:24]([N:32]2[CH:13]=[N:31][C:17]3=[C:21]([NH2:26])[N:29]=[CH:12][N:30]=[C:22]32)[O:47]1)[C@H:20]([C:23](=[N:28][CH2:6][CH2:4][C:15](=[N:27][CH2:7][CH2:9][S:54][C:16](/[CH:5]=[CH:8]/[S:53][CH3:3])=[O:34])[OH:33])[OH:37])[OH:36]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0