1.0 2010-04-08 22:13:00 UTC 2025-11-19 01:53:07 UTC FDB017281 Gomphrenol 3-methylether 4'-glucuronide Constituent of spinach (Spinacia oleracea). Gomphrenol 3-methylether 4'-glucuronide is found in green vegetables and spinach. Gomphrenol 3-methylether 4'-glucuronide Gomphrenol 3-methylether 4'-O-b-D-glucuronide Gomphrenol 3-methylether 4'-O-b-D-glucuronopyranoside C23H20O13 504.3971 504.090390726 3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid 3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid 617-45-8 COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1 InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30) QZRLCSNTKHSVAP-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Flavonoid O-glucuronides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-4-unsubstituted benzenoids 3-O-methylated flavonoids 3-methoxychromones 5-hydroxyflavonoids Acetals Alkyl aryl ethers Benzodioxoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 3-methoxychromone 3-methoxyflavonoid-skeleton 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzodioxole Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Ether Flavone Flavonoid-4p-o-glucuronide Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid 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 ether Phenolic glycoside Phenoxy compound Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.98 ALOGPS logs -2.84 ALOGPS solubility 7.36e-01 g/l ALOGPS logp 0.55 ChemAxon pka_strongest_acidic 3.15 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid ChemAxon average_mass 504.3971 ChemAxon mono_mass 504.090390726 ChemAxon smiles COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1 ChemAxon formula C23H20O13 ChemAxon inchi InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30) ChemAxon inchikey QZRLCSNTKHSVAP-UHFFFAOYSA-N ChemAxon polar_surface_area 190.67 ChemAxon refractivity 115.43 ChemAxon polarizability 47.97 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 13 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10650 Specdb::CMs 45660 Specdb::MsMs 51789 Specdb::MsMs 51790 Specdb::MsMs 51791 Specdb::MsMs 158070 Specdb::MsMs 158071 Specdb::MsMs 158072 Specdb::MsMs 2721651 Specdb::MsMs 2721652 Specdb::MsMs 2721653 Specdb::MsMs 2961063 Specdb::MsMs 2961064 Specdb::MsMs 2961065 HMDB38069 #<Reference:0x000055ce31f80db8> Green vegetables Unknown generic Spinach Type 1 specific Spinacia oleracea 3562