Showing Metabocard for OPC8-CoA (BASm0009223)
| Common Name | Opc8-coa |
|---|---|
| Description | OPC8-CoA participates in alpha-Linolenic acid metabolism. OPC8-CoA is produced from 8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate. However, OPC8-CoA reacts with acyl-CoA oxidase [EC:1.3.3.6] to give rise to trans-2-Enoyl-OPC8-CoA. |
| Structure | |
| Molecular Formula | C39H64N7O18P3S |
| Average Mass | 1043.94800 |
| Monoisotopic Mass | 1043.32414 |
| 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-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
| Traditional Name | [(2r,3r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3r)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2s)-3-oxo-2-[(2z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3- |
| CAS Registry Number | Not Available |
| SMILES | CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=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(O)[C@H]1OP(=O)([O-])[O-] |
| InChI Identifier | InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25?,26-,28+,32?,33-,34-,38+/m0/s1 |
| InChI Key | JZIQDJLBFKTBAK-BYGLJXPTSA-N |
| CHEBI ID | CHEBI:138396 |
| HMDB ID | HMDB0011115 |
| State | Solid |
| Water Solubility | 1.47e+00 g/l |
| logP | 1.99 |
| logS | -2.85 |
| pKa (Strongest Acidic) | 0.83 |
| pKa (Strongest Basic) | 4.95 |
| Hydrogen Acceptor Count | 18 |
| Hydrogen Donor Count | 9 |
| Polar Surface Area | 380.7 Ų |
| Rotatable Bond Count | 31 |
| Physiological Charge | -4 |
| Formal Charge | 0 |
| Refractivity | 245.73 m³·mol⁻¹ |
| Polarizability | 101.47 |