1.0 2011-09-21 01:49:38 UTC 2015-07-21 06:59:37 UTC FDB029067 all-trans-5,6-Epoxyretinoic acid A human metabolite taken as a putative food compound of mammalian origin [HMDB] 5,6-epoxy-5,6-dihydro-Retinoate 5,6-epoxy-5,6-dihydro-Retinoic acid all-trans-5,6-Epoxy-5,6-dihydroretinoate all-trans-5,6-Epoxy-5,6-dihydroretinoic acid C20H28O3 316.4345 316.203844762 (2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid (2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(O)=O InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+ KEEHJLBAOLGBJZ-WEDZBJJJSA-N belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Retinoids Organic compounds Lipids and lipid-like molecules Prenol lipids Retinoids Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acids Dialkyl ethers Diterpenoids Epoxides Epoxy fatty acids Hydrocarbon derivatives Medium-chain fatty acids Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxepanes Unsaturated fatty acids Aliphatic heteropolycyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dialkyl ether Diterpenoid Epoxy fatty acid Ether Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Medium-chain fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Oxirane Retinoic acid Retinoid skeleton Unsaturated fatty acid Retinoids retinoid Solid logp 5.74 ALOGPS logs -4.91 ALOGPS solubility 3.91e-03 g/l ALOGPS logp 4.54 ChemAxon pka_strongest_acidic 4.94 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac (2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid ChemAxon average_mass 316.4345 ChemAxon mono_mass 316.203844762 ChemAxon smiles C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(O)=O ChemAxon formula C20H28O3 ChemAxon inchi InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+ ChemAxon inchikey KEEHJLBAOLGBJZ-WEDZBJJJSA-N ChemAxon polar_surface_area 49.83 ChemAxon refractivity 96.52 ChemAxon polarizability 37.19 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Retinol Metabolism SMP00074 map00830 Specdb::CMs 17643 Specdb::CMs 39919 Specdb::CMs 157312 Specdb::MsMs 99795 Specdb::MsMs 99796 Specdb::MsMs 99797 Specdb::MsMs 164982 Specdb::MsMs 164983 Specdb::MsMs 164984 Specdb::MsMs 2281723 Specdb::MsMs 2281724 Specdb::MsMs 2281725 Specdb::MsMs 3083938 Specdb::MsMs 3083939 Specdb::MsMs 3083940 HMDB12451 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823