Showing Metabocard for [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA (BASm0004631)
| Common Name | [(1r)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C31H44N7O18P3S |
| Average Mass | 927.71000 |
| Monoisotopic Mass | 927.16983 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | CC1=CC(=O)[C@H](CC(=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-])C1(C)C |
| InChI Identifier | InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,19+,23+,24+,25-,29+/m0/s1 |
| InChI Key | QRPFCCJPSQOMPY-WNZSEHGDSA-J |
| CHEBI ID | CHEBI:64784 |
| MiMeDB ID | MMDBc0055082 |
| 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 |