Showing Metabocard for (3E)-2-(2-carboxylatoethyl)-3-methyl-6-oxocyclohex-1-ene-1-carboxyl-CoA (BASm0011338)
| Common Name | (3e)-2-(2-carboxylatoethyl)-3-methyl-6-oxocyclohex-1-ene-1-carboxyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C32H43N7O20P3S |
| Average Mass | 970.71000 |
| Monoisotopic Mass | 970.15239 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | C[C@@H]1CCC(=O)C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])=C1CCC(=O)[O-] |
| InChI Identifier | InChI=1S/C32H48N7O20P3S/c1-16-4-6-18(40)22(17(16)5-7-21(42)43)31(47)63-11-10-34-20(41)8-9-35-29(46)26(45)32(2,3)13-56-62(53,54)59-61(51,52)55-12-19-25(58-60(48,49)50)24(44)30(57-19)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,19,24-26,30,44-45H,4-13H2,1-3H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t16-,19-,24-,25-,26+,30-/m1/s1 |
| InChI Key | YGPXJBGPTHBWOJ-FMCILZLBSA-I |
| CHEBI ID | CHEBI:167101 |
| MiMeDB ID | MMDBc0054886 |
| 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 |