Showing Metabocard for (7aS)-7a-methyl-1,5-dioxo-2,3,5,6,7,7a-hexahydro-1H-indene-carboxyl-CoA (BASm0011337)
| Common Name | (7as)-7a-methyl-1,5-dioxo-2,3,5,6,7,7a-hexahydro-1h-indene-carboxyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C32H42N7O19P3S |
| Average Mass | 953.70000 |
| Monoisotopic Mass | 953.14910 |
| 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=C2CCC(=O)[C@@]2(C)CCC1=O |
| InChI Identifier | InChI=1S/C32H46N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,18,23-25,29,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t18-,23-,24-,25+,29-,32+/m1/s1 |
| InChI Key | DSMYBMHDKFUSQW-MOQSZCTQSA-J |
| CHEBI ID | CHEBI:167100 |
| MiMeDB ID | MMDBc0054983 |
| 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 |