Showing Metabocard for octadecanoyl-CoA (BASm0002655)
| Common Name | Octadecanoyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C39H66N7O17P3S |
| Average Mass | 1029.97000 |
| Monoisotopic Mass | 1029.34707 |
| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)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(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
| CAS Registry Number | Not Available |
| SMILES | CCCCCCCCCCCCCCCCCC(=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/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1 |
| InChI Key | SIARJEKBADXQJG-LFZQUHGESA-J |
| CHEBI ID | CHEBI:57394 |
| MiMeDB ID | MMDBc0048647 |
| State | Expected Solid |
| Water Solubility | 9.47e-01 g/l |
| logP | 2.86 |
| logS | -3.04 |
| 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 | 36 |
| Physiological Charge | -4 |
| Formal Charge | 0 |
| Refractivity | 245.85 m³·mol⁻¹ |
| Polarizability | 104.58 |