Showing Metabocard for 7-methyl-3-oxooct-6-enoyl-CoA (BASm0005027)
| Common Name | 7-methyl-3-oxooct-6-enoyl-coa |
|---|---|
| Description | This compound belongs to the family of 3-Oxo-acyl CoAs. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. |
| Structure | |
| Molecular Formula | C30H48N7O18P3S |
| Average Mass | 919.72500 |
| Monoisotopic Mass | 919.19894 |
| IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid |
| Traditional Name | (2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidi |
| CAS Registry Number | Not Available |
| SMILES | CC(C)=CCCC(=O)CC(=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/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1 |
| InChI Key | LPMIXVANMSEERY-FUEUKBNZSA-N |
| CHEBI ID | CHEBI:71410 |
| HMDB ID | HMDB0060421 |
| MiMeDB ID | MMDBc0054301 |
| State | Not Available |
| Water Solubility | 5.88e+00 g/l |
| logP | 0.37 |
| logS | -2.19 |
| pKa (Strongest Acidic) | 0.82 |
| pKa (Strongest Basic) | 4.79 |
| Hydrogen Acceptor Count | 20 |
| Hydrogen Donor Count | 9 |
| Polar Surface Area | 387.68 Ų |
| Rotatable Bond Count | 25 |
| Physiological Charge | -3 |
| Formal Charge | 0 |
| Refractivity | 206.98 m³·mol⁻¹ |
| Polarizability | 85.62 |