1.0 2020-03-10 17:03:22 UTC 2020-04-22 18:56:53 UTC BMDB0096232 BMDB96232 4-Ketoretinoic acid glucuronide 4-Ketoretinoate glucuronide C26H34O9 490.5428 490.220282686 6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)OC1OC(C(O)C(O)C1O)C(O)=O InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/b8-6+,10-9+,14-7+,15-13+ SIKFAVWPHMSCBL-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 Carboxylic acids Cyclohexenones Dicarboxylic acids and derivatives Diterpenoids Enoate esters Fatty acid esters Hexoses Hydrocarbon derivatives O-glucuronides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Retinoid esters Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Cyclohexenone Dicarboxylic acid or derivatives Diterpene glycoside Diterpenoid Enoate ester Fatty acid ester Fatty acyl Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Ketone Monosaccharide O-glucuronide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Retinoid ester Retinoid skeleton Secondary alcohol Aliphatic heteromonocyclic compounds logp 2.82 ALOGPS logs -3.74 ALOGPS logp 2.63 ChemAxon pka_strongest_acidic 3.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 490.5428 ChemAxon mono_mass 490.220282686 ChemAxon smiles C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)OC1OC(C(O)C(O)C1O)C(O)=O ChemAxon formula C26H34O9 ChemAxon inchi InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/b8-6+,10-9+,14-7+,15-13+ ChemAxon inchikey SIKFAVWPHMSCBL-FRCNGJHJSA-N ChemAxon polar_surface_area 150.59 ChemAxon refractivity 130.78 ChemAxon polarizability 52.27 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 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 37033 Specdb::CMs 48721 Specdb::CMs 131996 Specdb::CMs 139730 Specdb::MsMs 919279 Specdb::MsMs 919280 Specdb::MsMs 919281 Specdb::MsMs 968617 Specdb::MsMs 968618 Specdb::MsMs 968619 Specdb::MsMs 2283382 Specdb::MsMs 2283383 Specdb::MsMs 2283384 Specdb::MsMs 3085813 Specdb::MsMs 3085814 Specdb::MsMs 3085815 131770407