4-coumaroyl-CoA
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-(4-hydroxyphenyl)prop-2-enethioate
Also Known As: 4-coumaroyl-CoA
| Molecular Formula | C30H42N7O18P3S |
|---|---|
| Molecular Weight | 913.152 g/mol |
| LogP | -3.9 |
| Topological Polar Surface Area | 409.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 22 |
| Exact Mass | 913.152 |
| Monoisotopic Mass | 913.152 |
| Heavy Atoms | 59 |
| Complexity | 1620.0 |
Chemical Identifiers
| CAS Number | 30802-00-7 |
|---|---|
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=C(C=C4)O)O |
| InChIKey | DMZOKBALNZWDKI-FUEUKBNZSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-coumaroyl-CoA (CAS 30802-00-7), with molecular formula C30H42N7O18P3S and molecular weight 913.152 g/mol. IUPAC: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-(4-hydroxyphenyl)prop-2-enethioate.
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