Showing Metabocard for pentanoyl-CoA (BASm0002650)
| Common Name | Pentanoyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C26H40N7O17P3S |
| Average Mass | 847.62000 |
| Monoisotopic Mass | 847.14362 |
| 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-(pentanoylsulfanyl)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-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
| CAS Registry Number | Not Available |
| SMILES | CCCCC(=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/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1 |
| InChI Key | RXUATCUKICAIOA-ZMHDXICWSA-J |
| CHEBI ID | CHEBI:57389 |
| MiMeDB ID | MMDBc0048640 |
| State | Expected Solid |
| Water Solubility | 3.67e+00 g/l |
| logP | -0.09 |
| logS | -2.37 |
| 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 | 186.04 m³·mol⁻¹ |
| Polarizability | 76.50 |