Showing Metabocard for 3-methyl-(2E)-butenoyl-CoA (BASm0002607)
| Common Name | 3-methyl-(2e)-butenoyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C26H38N7O17P3S |
| Average Mass | 845.61000 |
| Monoisotopic Mass | 845.12797 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | CC(C)=CC(=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-] |
| InChI Identifier | InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1 |
| InChI Key | BXIPALATIYNHJN-ZMHDXICWSA-J |
| CHEBI ID | CHEBI:57344 |
| MiMeDB ID | MMDBc0055391 |
| 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 |