Showing Metabocard for 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA (BASm0004453)
| Common Name | 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-coa |
|---|---|
| Description | 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA is an intermediate in phenylacetate metabolism. It is a substrate for 1,2-phenylacetyl-CoA epoxidase which catalyzes the reduction of phenylacetyl-CoA (PA-CoA) to form 1,2-epoxyphenylacetyl-CoA. The subunit A is the catalytic subunit involved in the incorporation of one atom of molecular oxygen into phenylacetyl-CoA |
| Structure | |
| Molecular Formula | C29H42N7O18P3S |
| Average Mass | 901.66600 |
| Monoisotopic Mass | 901.15199 |
| 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-[(2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl)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-[(2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl)sulfanyl]ethyl}-c-hydroxycarboni |
| CAS Registry Number | Not Available |
| SMILES | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12C=CC=CC1O2 |
| InChI Identifier | InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t16-,17?,21-,22-,23+,27-,29?/m1/s1 |
| InChI Key | ZTMHVINYLDVBNO-FOGVYBFTSA-N |
| CHEBI ID | CHEBI:63458 |
| State | Not Available |
| Water Solubility | 5.48e+00 g/l |
| logP | 0.24 |
| logS | -2.22 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 20 |
| Hydrogen Donor Count | 9 |
| Polar Surface Area | 383.14 Ų |
| Rotatable Bond Count | 22 |
| Physiological Charge | Not Available |
| Formal Charge | 0 |
| Refractivity | 200.33 m³·mol⁻¹ |
| Polarizability | 80.11 |