Showing Metabocard for (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carbonyl-CoA (BASm0010494)
| Common Name | (3r,4r)-3,4-dihydroxycyclohexa-1,5-diene-1-carbonyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C28H38N7O19P3S |
| Average Mass | 901.63000 |
| Monoisotopic Mass | 901.11780 |
| 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)C1=C[C@@H](O)[C@H](O)C=C1 |
| InChI Identifier | InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,15-17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t15-,16-,17-,20-,21-,22+,26-/m1/s1 |
| InChI Key | IVBQPDODGZRFEX-VMLLLTOESA-J |
| CHEBI ID | CHEBI:144823 |
| MiMeDB ID | MMDBc0054889 |
| 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 |