Showing Metabocard for heptadecanoyl-CoA (BASm0005410)
| Common Name | Heptadecanoyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C38H64N7O17P3S |
| Average Mass | 1015.95000 |
| Monoisotopic Mass | 1015.33142 |
| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(heptadecanoylsulfanyl)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-[({[(3r)-3-[(2-{[2-(heptadecanoylsulfanyl)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 | CCCCCCCCCCCCCCCCC(=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/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/t27-,31-,32-,33+,37-/m1/s1 |
| InChI Key | DRABUZIHHACUPI-DUPKZGIXSA-J |
| CHEBI ID | CHEBI:74307 |
| MiMeDB ID | MMDBc0048645 |
| State | Expected Solid |
| Water Solubility | 1.23e+00 g/l |
| logP | 2.61 |
| logS | -2.92 |
| 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 | 35 |
| Physiological Charge | -4 |
| Formal Charge | 0 |
| Refractivity | 241.25 m³·mol⁻¹ |
| Polarizability | 102.54 |