vinylacetyl-CoA

Properties Image MNX_ID MNXM2159 reference chebi:57396 formula C25H36N7O17P3S global charge -4 mol weight 831.584 InChIKey UATIGEHITDTAGF-CITAKDKDSA-J InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)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/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1 SMILES C=CCC(=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/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)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/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1 SMILES (mnx) [CH2:1]=[CH:4][CH2:5][C:16](=[O:34])[S:53][CH2:9][CH2:8][N:27]=[C:15]([CH2:6][CH2:7][N:28]=[C:23]([C@@H:20]([C:25]([CH3:2])([CH3:3])[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)[OH:36])[OH:37])[OH:33]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 7 in models (compartimentalized) 5