1.0 2010-04-08 22:05:05 UTC 2019-11-26 02:56:38 UTC FDB001704 Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside can be found in cucumber, which makes isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside a potential biomarker for the consumption of this food product. Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside 4'-O-glucoside C42H46O22 902.8014 902.248073156 [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 372113-51-4 OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]2O)=C3O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/s1 QYVCMCHTBHFWCZ-RGXJHXSYSA-N belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals C-glycosyl compounds Carbonyl compounds Chromones Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Dialkyl ethers Disaccharides Enoate esters Fatty acid esters Flavones Flavonoid C-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Dialkyl ether Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid c-glycoside Flavonoid o-glycoside Flavonoid-4p-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 0.59 ALOGPS logs -2.87 ALOGPS solubility 1.23e+00 g/l ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 902.8014 ChemAxon mono_mass 902.248073156 ChemAxon smiles OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]2O)=C3O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C42H46O22 ChemAxon inchi InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/s1 ChemAxon inchikey QYVCMCHTBHFWCZ-RGXJHXSYSA-N ChemAxon polar_surface_area 361.74 ChemAxon refractivity 212.14 ChemAxon polarizability 87.42 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 21 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 80955 Specdb::MsMs 80956 Specdb::MsMs 80957 Specdb::MsMs 141951 Specdb::MsMs 141952 Specdb::MsMs 141953 Specdb::MsMs 3598169 Specdb::MsMs 3598170 Specdb::MsMs 3598171 Specdb::MsMs 3598172 Specdb::MsMs 3598173 Specdb::MsMs 3598174 Cucumber Type 1 specific Cucumis sativus 3659