Showing Metabocard for (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA (BASm0011334)
| Common Name | (3as,4s,5r,7as)-5-hydroxy-7a-methyl-1-oxo-octahydro-1h-indene-4-carboxyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C32H46N7O19P3S |
| Average Mass | 957.73000 |
| Monoisotopic Mass | 957.18040 |
| 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)[C@@H]1[C@H](O)CC[C@]2(C)C(=O)CC[C@@H]12 |
| InChI Identifier | InChI=1S/C32H50N7O19P3S/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/h14-18,21,23-25,29,40,43-44H,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/t16-,17+,18+,21-,23+,24+,25-,29+,32-/m0/s1 |
| InChI Key | LWDSDRAPSKPQDI-NEIWHQIASA-J |
| CHEBI ID | CHEBI:167058 |
| MiMeDB ID | MMDBc0054877 |
| 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 |