crotonobetainyl-CoA

Properties Image MNX_ID MNXM732837 reference chebi:60933 formula C28H44N8O17P3S global charge -3 mol weight 889.688 InChIKey WAUPBDVHJXXZGW-HXPULJKESA-K InChI InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/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[N+](C)(C)C MNX internals InChI (mnx) InChI=1/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/b7-6+/t17-,21-,22-,23+,27-/m1/s1 SMILES (mnx) [CH3:1][C:28]([CH3:2])([CH2:14][O:50][P:56](=[O:47])([O-:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:13][C@@H:17]1[C@@H:22]([O:52][P:54](=[O:42])([OH:43])[OH:44])[C@@H:21]([OH:39])[C@H:27]([N:35]2[CH:16]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:15][N:33]=[C:25]32)[O:51]1)[C@H:23]([C:26](=[N:31][CH2:9][CH2:8][C:18](=[N:30][CH2:10][CH2:12][S:57][C:19](/[CH:7]=[CH:6]/[CH2:11][N+:36]([CH3:3])([CH3:4])[CH3:5])=[O:38])[OH:37])[OH:41])[OH:40]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 15 in models (compartimentalized) 8