Showing Metabocard for 3-oxohexadecanoyl-CoA (BASm0002612)
| Common Name | 3-oxohexadecanoyl-coa | ||||
|---|---|---|---|---|---|
| Description | 3-Oxohexadecanoyl-CoA is an intermediate in the synthesis and oxidation of fatty acid. Fatty acids must be activated with CoA before any chemical modification can be applied. Also fatty acid metabolic intermediates will also exists as CoA derivatives until the CoA is enzymatically cleaved. The fatty acid group is linked to the terminal thoil moiety of CoA. | ||||
| Structure | |||||
| Molecular Formula | C37H64N7O18P3S | ||||
| Average Mass | 1019.92600 | ||||
| Monoisotopic Mass | 1019.32414 | ||||
| IUPAC Name | Not Available | ||||
| Traditional Name | Not Available | ||||
| CAS Registry Number | Not Available | ||||
| SMILES | CCCCCCCCCCCCCC(=O)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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1 | ||||
| InChI Key | NQMPLXPCRJOSHL-BBECNAHFSA-N | ||||
| CHEBI ID | CHEBI:57349 | ||||
| MiMeDB ID | MMDBc0033000 | ||||
| Pathways |
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| State | 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 |