Showing Metabocard for (3S)-3-hydroxycyclohexane-1-carbonyl-CoA (BASm0010497)
| Common Name | (3s)-3-hydroxycyclohexane-1-carbonyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C28H42N7O18P3S |
| Average Mass | 889.66000 |
| Monoisotopic Mass | 889.15418 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCC[C@H](O)C1 |
| InChI Identifier | InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t15?,16-,17+,20+,21+,22-,26+/m0/s1 |
| InChI Key | NTWSKNYLVQNJHE-ICVJBFRHSA-J |
| CHEBI ID | CHEBI:144831 |
| MiMeDB ID | MMDBc0054928 |
| State | Expected Solid |
| 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 |