Showing Metabocard for 3-methyl-(2E)-glutaconyl-CoA (BASm0002609)
| Common Name | 3-methyl-(2e)-glutaconyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C27H37N7O19P3S |
| Average Mass | 888.61000 |
| Monoisotopic Mass | 888.11052 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | C/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-])CC(=O)[O-] |
| InChI Identifier | InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-9+/t15-,20-,21-,22+,26-/m1/s1 |
| InChI Key | GXKSHRDAHFLWPN-RKYLSHMCSA-I |
| CHEBI ID | CHEBI:57346 |
| MiMeDB ID | MMDBc0055392 |
| 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 |