Showing Metabocard for (2E)-octenoyl-CoA (BASm0004252)
| Common Name | (2e)-octenoyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C29H48N7O17P3S |
| Average Mass | 891.72000 |
| Monoisotopic Mass | 891.20403 |
| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
| Traditional Name | [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3r)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2e)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
| CAS Registry Number | Not Available |
| SMILES | CCCCC/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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1 |
| InChI Key | CPSDNAXXKWVYIY-CECATXLMSA-N |
| CHEBI ID | CHEBI:62242 |
| State | Not Available |
| Water Solubility | 3.13e+00 g/l |
| logP | 0.55 |
| logS | -2.45 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 17 |
| Hydrogen Donor Count | 9 |
| Polar Surface Area | 363.63 Ų |
| Rotatable Bond Count | 25 |
| Physiological Charge | Not Available |
| Formal Charge | 0 |
| Refractivity | 200.93 m³·mol⁻¹ |
| Polarizability | 82.33 |