Showing Metabocard for 2-oxepin-2(3H)-ylideneacetyl-CoA (BASm0004416)
| Common Name | 2-oxepin-2(3h)-ylideneacetyl-coa |
|---|---|
| Description | 2-Oxepin-2(3h)-ylideneacetyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. |
| 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)-N-(2-{[2-({2-[(2Z)-2,3-dihydrooxepin-2-ylidene]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic 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-[(2z)-3h-oxepin-2-ylidene]acetyl}sulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)b |
| 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)/C=C1/CC=CC=CO1 |
| InChI Identifier | InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-12-/t18-,22-,23-,24+,28-/m1/s1 |
| InChI Key | ZQZCWPBSHHYCMM-BETJHJQZSA-N |
| CHEBI ID | CHEBI:63252 |
| State | Not Available |
| Water Solubility | 4.84e+00 g/l |
| logP | 0.48 |
| logS | -2.27 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 20 |
| Hydrogen Donor Count | 9 |
| Polar Surface Area | 379.84 Ų |
| Rotatable Bond Count | 21 |
| Physiological Charge | Not Available |
| Formal Charge | 0 |
| Refractivity | 203.65 m³·mol⁻¹ |
| Polarizability | 81.13 |