1.0 2010-04-08 22:05:04 UTC 2019-11-26 02:56:38 UTC FDB001686 Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside can be found in fenugreek, which makes quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside a potential biomarker for the consumption of this food product. C33H40O22 788.661 788.201122928 3-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 3-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one 382143-42-2 [H][C@@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16+,17-,19+,20+,21-,23-,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 MSUZWPXKWROYDK-UVDSTHNXSA-N belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid C-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Benzene and substituted derivatives C-glycosyl compounds Chromones Dialkyl ethers Flavones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Linear diarylheptanoids Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Chromone Dialkyl ether Ether Flavone Flavonoid c-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Linear 1,7-diphenylheptane skeleton Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -1.17 ALOGPS logs -1.74 ALOGPS solubility 1.44e+01 g/l ALOGPS logp -4.2 ChemAxon pka_strongest_acidic 7.08 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 788.661 ChemAxon mono_mass 788.201122928 ChemAxon smiles [H][C@@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon formula C33H40O22 ChemAxon inchi InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16+,17-,19+,20+,21-,23-,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 ChemAxon inchikey MSUZWPXKWROYDK-UVDSTHNXSA-N ChemAxon polar_surface_area 364.9 ChemAxon refractivity 173.83 ChemAxon polarizability 73.21 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 22 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 84216 Specdb::MsMs 84217 Specdb::MsMs 84218 Specdb::MsMs 146001 Specdb::MsMs 146002 Specdb::MsMs 146003 Specdb::MsMs 3598091 Specdb::MsMs 3598092 Specdb::MsMs 3598093 Specdb::MsMs 3598094 Specdb::MsMs 3598095 Specdb::MsMs 3598096 Fenugreek Type 1 specific Trigonella foenum-graecum 78534