Showing Metabocard for (2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA (BASm0011335)
| Common Name | (2e)-3-[(3as,4s,5r,7as)-5-hydroxy-7a-methyl-1-oxo-octahydro-1h-inden-4-yl]prop-2-enoyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C34H48N7O19P3S |
| Average Mass | 983.77000 |
| Monoisotopic Mass | 983.19605 |
| 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=C/[C@@H]1[C@H](O)CC[C@]2(C)C(=O)CC[C@@H]12 |
| InChI Identifier | InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h4,7,16-21,26-28,32,42,46-47H,5-6,8-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/b7-4+/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 |
| InChI Key | MHYJAWUBQZNCMM-OQKZBKOQSA-J |
| CHEBI ID | CHEBI:167059 |
| MiMeDB ID | MMDBc0054806 |
| 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 |