Showing Metabocard for (2E)-hexenoyl-CoA (BASm0004220)
| Common Name | (2e)-hexenoyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C27H40N7O17P3S |
| Average Mass | 859.62900 |
| Monoisotopic Mass | 859.14142 |
| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-hex-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid |
| Traditional Name | [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2e)-hex-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid |
| CAS Registry Number | Not Available |
| SMILES | CCC/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/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1 |
| InChI Key | OINXHIBNZUUIMR-IXUYQXAASA-J |
| CHEBI ID | CHEBI:62077 |
| MiMeDB ID | MMDBc0054038 |
| State | Expected Solid |
| Water Solubility | 3.54e+00 g/l |
| logP | 0.17 |
| logS | -2.39 |
| pKa (Strongest Acidic) | 0.83 |
| pKa (Strongest Basic) | 4.95 |
| Hydrogen Acceptor Count | 17 |
| Hydrogen Donor Count | 9 |
| Polar Surface Area | 363.63 Ų |
| Rotatable Bond Count | 23 |
| Physiological Charge | -4 |
| Formal Charge | 0 |
| Refractivity | 191.73 m³·mol⁻¹ |
| Polarizability | 77.19 |