Showing Metabocard for OPC-6-CoA (BASm0009234)
| Common Name | Opc-6-coa |
|---|---|
| Description | OPC6-CoA participates in alpha-Linolenic acid metabolism. OPC6-CoA is produced from 3-Oxo-OPC8-CoA. However, OPC6-CoA reacts with acyl-CoA oxidase [EC: 1.3.3.6] to produce trans-2-Enoyl-OPC6-CoA. [HMDB] |
| Structure | |
| Molecular Formula | C37H60N7O18P3S |
| Average Mass | 1015.89500 |
| Monoisotopic Mass | 1015.29284 |
| IUPAC Name | {[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({6-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]hexanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=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/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t23?,24-,26+,30?,31-,32-,36+/m0/s1 |
| InChI Key | VWFUYQVGVAEVNH-BTFWWZQISA-N |
| CHEBI ID | CHEBI:138431 |
| HMDB ID | HMDB11114 |
| State | Solid |
| Water Solubility | 2.24e+00 g/l |
| logP | 1.51 |
| logS | -2.66 |
| 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 |