Showing Metabocard for (2E)-dodecenoyl-CoA (BASm0002593)
| Common Name | (2e)-dodecenoyl-coa | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Description | (2E)-Dodecenoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzyme acyl-CoA oxidase [EC-1.3.3.6], and enzymes acyl-CoA dehydrogenase, long-chain-acyl-CoA dehydrogenase [EC 1.3.99.3-1.3.99.13]. It is also an intermediate in fatty acid elongation, being the substrate of the enzyme enoyl-CoA hydratase and [EC 4.2.1.17]. (KEGG) | ||||||||
| Structure | |||||||||
| Molecular Formula | C33H52N7O17P3S | ||||||||
| Average Mass | 943.78900 | ||||||||
| Monoisotopic Mass | 943.23532 | ||||||||
| IUPAC Name | Not Available | ||||||||
| Traditional Name | Not Available | ||||||||
| CAS Registry Number | 1066-12-2 | ||||||||
| SMILES | CCCCCCCCC/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/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1 | ||||||||
| InChI Key | IRFYVBULXZMEDE-DEEZISNZSA-J | ||||||||
| CHEBI ID | CHEBI:57330 | ||||||||
| HMDB ID | HMDB0003712 | ||||||||
| MiMeDB ID | MMDBc0029729 | ||||||||
| 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 |