1.0 2020-03-10 17:03:21 UTC 2020-04-22 18:56:53 UTC BMDB0096231 BMDB96231 4-Hydroxyretinoic acid glucuronide 4-Hydroxyretinoate glucuronide C26H36O9 492.5586 492.23593275 6-({3-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 6-({3-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid C\C(\C=C\C1=C(C)C(CCC1(C)C)OC1OC(C(O)C(O)C1O)C(O)=O)=C/C=C/C(/C)=C/C(O)=O InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/b8-6+,10-9+,14-7+,15-13+ LVCMXFSJTNPFHH-FRCNGJHJSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Diterpenoids Heterocyclic fatty acids Hexoses Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Methyl-branched fatty acids O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Retinoids Saccharolipids Secondary alcohols Unsaturated fatty acids 1-o-glucuronide Acetal Alcohol Aliphatic heteromonocyclic compound Beta-hydroxy acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Diterpene glycoside Diterpenoid Fatty acid Fatty acyl Glucuronic acid or derivatives Glycosyl compound Heterocyclic fatty acid Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Medium-chain fatty acid Methyl-branched fatty acid Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Retinoic acid Retinoid skeleton Saccharolipid Secondary alcohol Unsaturated fatty acid Aliphatic heteromonocyclic compounds logp 2.64 ALOGPS logs -3.71 ALOGPS logp 2.33 ChemAxon pka_strongest_acidic 3.5 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-({3-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 492.5586 ChemAxon mono_mass 492.23593275 ChemAxon smiles C\C(\C=C\C1=C(C)C(CCC1(C)C)OC1OC(C(O)C(O)C1O)C(O)=O)=C/C=C/C(/C)=C/C(O)=O ChemAxon formula C26H36O9 ChemAxon inchi InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/b8-6+,10-9+,14-7+,15-13+ ChemAxon inchikey LVCMXFSJTNPFHH-FRCNGJHJSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 131.59 ChemAxon polarizability 52.96 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 36770 Specdb::CMs 48720 Specdb::CMs 136613 Specdb::CMs 144347 Specdb::MsMs 916699 Specdb::MsMs 916700 Specdb::MsMs 916701 Specdb::MsMs 965386 Specdb::MsMs 965387 Specdb::MsMs 965388 Specdb::MsMs 2748187 Specdb::MsMs 2748188 Specdb::MsMs 2748189 Specdb::MsMs 2933814 Specdb::MsMs 2933815 Specdb::MsMs 2933816 131770406