Showing Metabocard for 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA (BASm0003124)
| Common Name | 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C31H46N7O20P3S |
| Average Mass | 961.72000 |
| Monoisotopic Mass | 961.17312 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | COc1cc(C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])ccc1O |
| InChI Identifier | InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26+,30-/m1/s1 |
| InChI Key | SDNPOBCYTJKZSD-XWQDBIPASA-N |
| CHEBI ID | CHEBI:58004 |
| State | Not Available |
| Water Solubility | Not Available |
| logS | Not Available |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | Not Available |
| Hydrogen Donor Count | Not Available |
| Rotatable Bond Count | Not Available |
| Physiological Charge | Not Available |
| Formal Charge | Not Available |
| Polarizability | Not Available |