1.0 2010-04-08 22:12:58 UTC 2020-02-24 19:11:01 UTC FDB017240 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide Constituent of Spinacia oleracea (spinach). 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide is found in green vegetables and spinach. 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-O-b-D-glucuronopyranoside C23H20O15 536.3959 536.08021997 6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 617-45-8 COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1 InChI=1S/C23H20O15/c1-33-18-7(24)2-6(3-8(18)25)17-20(37-23-16(30)14(28)15(29)21(38-23)22(31)32)13(27)11-9(36-17)4-10-19(12(11)26)35-5-34-10/h2-4,14-16,21,23-26,28-30H,5H2,1H3,(H,31,32) VJOUKMWDFSQKRA-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Flavonoid-3-O-glucuronides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-O-methylated flavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Benzodioxoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Chromones Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyranones and derivatives Resorcinols Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 3'-hydroxyflavonoid 4p-methoxyflavonoid-skeleton 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Ether Flavone Flavonoid-3-o-glucuronide Flavonoid-3-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Pyran Pyranone Resorcinol Secondary alcohol Vinylogous acid logp 1.23 ALOGPS logs -2.30 ALOGPS solubility 2.72e+00 g/l ALOGPS logp -0.055 ChemAxon pka_strongest_acidic 2.52 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 536.3959 ChemAxon mono_mass 536.08021997 ChemAxon smiles COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1 ChemAxon formula C23H20O15 ChemAxon inchi InChI=1S/C23H20O15/c1-33-18-7(24)2-6(3-8(18)25)17-20(37-23-16(30)14(28)15(29)21(38-23)22(31)32)13(27)11-9(36-17)4-10-19(12(11)26)35-5-34-10/h2-4,14-16,21,23-26,28-30H,5H2,1H3,(H,31,32) ChemAxon inchikey VJOUKMWDFSQKRA-UHFFFAOYSA-N ChemAxon polar_surface_area 231.13 ChemAxon refractivity 119.39 ChemAxon polarizability 48.95 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 15 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 24562 Specdb::NmrOneD 24563 Specdb::NmrOneD 24564 Specdb::NmrOneD 24565 Specdb::NmrOneD 24566 Specdb::NmrOneD 24567 Specdb::NmrOneD 24568 Specdb::NmrOneD 24569 Specdb::NmrOneD 24570 Specdb::NmrOneD 24571 Specdb::NmrOneD 24572 Specdb::NmrOneD 24573 Specdb::NmrOneD 24574 Specdb::NmrOneD 24575 Specdb::NmrOneD 24576 Specdb::NmrOneD 24577 Specdb::NmrOneD 24578 Specdb::NmrOneD 24579 Specdb::NmrOneD 24580 Specdb::NmrOneD 24581 Specdb::MsMs 107508 Specdb::MsMs 107509 Specdb::MsMs 107510 Specdb::MsMs 174504 Specdb::MsMs 174505 Specdb::MsMs 174506 Specdb::MsMs 2402315 Specdb::MsMs 2402316 Specdb::MsMs 2402317 Specdb::MsMs 2532693 Specdb::MsMs 2532694 Specdb::MsMs 2532695 Specdb::CMs 20426 Specdb::CMs 45650 Specdb::CMs 250996 Specdb::CMs 250997 Specdb::CMs 250998 Specdb::CMs 250999 Specdb::CMs 251000 Specdb::CMs 251001 Specdb::CMs 251002 Specdb::CMs 251003 Specdb::CMs 251004 Specdb::CMs 251005 Specdb::CMs 251006 Specdb::CMs 251007 Specdb::CMs 251008 Specdb::CMs 251009 Specdb::CMs 251010 Specdb::CMs 251011 Specdb::CMs 251012 Specdb::CMs 251013 Specdb::CMs 251014 Specdb::CMs 251015 Specdb::CMs 251016 Specdb::CMs 251017 Specdb::CMs 251018 HMDB38030 #<Reference:0x000055ce317aa198> Green vegetables Unknown generic Spinach Type 1 specific Spinacia oleracea 3562