1.0 2010-04-08 22:14:36 UTC 2019-11-26 03:17:53 UTC FDB019812 Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside Constituent of apple leaves (Malus domestica). Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside is found in pomes. Methyl 3,4-dihydroxy-5-(3-methyl-2-butenyl)benzoate 3-glucoside Methyl 3,4-dihydroxy-5-(3-methyl-2-butenyl)benzoate 3-O-b-D-glucopyranoside Methyl 3,4-dihydroxy-5-(3-methyl-2-butenyl)benzoate 3-O-b-D-glucoside Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside C19H26O9 398.4043 398.15768243 methyl 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate methyl 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate COC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1 InChI=1S/C19H26O9/c1-9(2)4-5-10-6-11(18(25)26-3)7-12(14(10)21)27-19-17(24)16(23)15(22)13(8-20)28-19/h4,6-7,13,15-17,19-24H,5,8H2,1-3H3 OZKMIACEGRRXQA-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds 12-hydroxysteroids Acetals Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids 12-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Glycosyl compound Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 0.28 ALOGPS logs -2.24 ALOGPS solubility 2.28e+00 g/l ALOGPS logp 0.83 ChemAxon pka_strongest_acidic 8.67 ChemAxon pka_strongest_basic -3 ChemAxon iupac methyl 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate ChemAxon average_mass 398.4043 ChemAxon mono_mass 398.15768243 ChemAxon smiles COC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1 ChemAxon formula C19H26O9 ChemAxon inchi InChI=1S/C19H26O9/c1-9(2)4-5-10-6-11(18(25)26-3)7-12(14(10)21)27-19-17(24)16(23)15(22)13(8-20)28-19/h4,6-7,13,15-17,19-24H,5,8H2,1-3H3 ChemAxon inchikey OZKMIACEGRRXQA-UHFFFAOYSA-N ChemAxon polar_surface_area 145.91 ChemAxon refractivity 98.43 ChemAxon polarizability 40.63 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23631 Specdb::CMs 46677 Specdb::CMs 137370 Specdb::CMs 145104 Specdb::CMs 152666 Specdb::CMs 152668 Specdb::CMs 152670 Specdb::CMs 279876 Specdb::MsMs 318394 Specdb::MsMs 318395 Specdb::MsMs 318396 Specdb::MsMs 365152 Specdb::MsMs 365153 Specdb::MsMs 365154 Specdb::MsMs 2778356 Specdb::MsMs 2778357 Specdb::MsMs 2778358 Specdb::MsMs 2903691 Specdb::MsMs 2903692 Specdb::MsMs 2903693 HMDB40121 #<Reference:0x000055ce32b79548> Pomes Unknown generic