Showing Metabocard for 2-methyl-3-oxobutanoyl-CoA (BASm0002598)
| Common Name | 2-methyl-3-oxobutanoyl-coa |
|---|---|
| Description | 2-Methylacetoacetyl-CoA, also known as S-(2-methyl-3-oxobutanoate, belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. 2-Methylacetoacetyl-CoA is a strong basic compound (based on its pKa). 2-Methylacetoacetyl-CoA is a potentially toxic compound. 2-Methylacetoacetyl-CoA is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
| Structure | |
| Molecular Formula | C26H42N7O18P3S |
| Average Mass | 865.63000 |
| Monoisotopic Mass | 865.15200 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | 6712-01-02 |
| SMILES | CC(=O)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-] |
| InChI Identifier | InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42) |
| InChI Key | NHNODHRSCRALBF-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:57335 |
| State | 1 |
| 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 |