1.0 2010-04-08 22:06:36 UTC 2019-11-26 03:00:26 UTC FDB005252 Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside Kaempferol 3-o-beta-d-glucopyranosyl-(1->2)-beta-d-6-acetyl-glucopyranoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-o-beta-d-glucopyranosyl-(1->2)-beta-d-6-acetyl-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-glucopyranosyl-(1->2)-beta-d-6-acetyl-glucopyranoside can be found in saffron, which makes kaempferol 3-o-beta-d-glucopyranosyl-(1->2)-beta-d-6-acetyl-glucopyranoside a potential biomarker for the consumption of this food product. C29H32O17 652.5542 652.163949598 [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C29H32O17/c1-10(31)41-9-17-20(36)23(39)27(46-28-24(40)22(38)19(35)16(8-30)43-28)29(44-17)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28+,29+/m1/s1 VTDOFKYXFWFKCT-ZNHLPFEVSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Disaccharide Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.08 ALOGPS logs -2.29 ALOGPS solubility 3.38e+00 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate ChemAxon average_mass 652.5542 ChemAxon mono_mass 652.163949598 ChemAxon smiles CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ChemAxon formula C29H32O17 ChemAxon inchi InChI=1S/C29H32O17/c1-10(31)41-9-17-20(36)23(39)27(46-28-24(40)22(38)19(35)16(8-30)43-28)29(44-17)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28+,29+/m1/s1 ChemAxon inchikey VTDOFKYXFWFKCT-ZNHLPFEVSA-N ChemAxon polar_surface_area 271.59 ChemAxon refractivity 148.86 ChemAxon polarizability 61.61 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 101772 Specdb::MsMs 101773 Specdb::MsMs 101774 Specdb::MsMs 167457 Specdb::MsMs 167458 Specdb::MsMs 167459 Specdb::MsMs 3601520 Specdb::MsMs 3601521 Specdb::MsMs 3601522 Specdb::MsMs 3601523 Specdb::MsMs 3601524 Specdb::MsMs 3601525 Saffron Type 1 specific Crocus sativus 82528