1.0 2010-04-08 22:06:17 UTC 2019-11-26 03:00:04 UTC FDB004522 Kaempferol 3-O-rhamnodiglucoside Kaempferol 3-o-rhamnodiglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-rhamnodiglucoside can be found in tea, which makes kaempferol 3-o-rhamnodiglucoside a potential biomarker for the consumption of this food product. C33H40O20 756.6587 756.21129372 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(49-10)47-8-16-20(38)24(42)27(45)32(51-16)48-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(35)7-15(18)50-29(30)11-2-4-12(34)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1 FDCQKWPSJZNODX-QDSFYBSMSA-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 Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols 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 Chromone Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.63 ALOGPS logs -1.99 ALOGPS solubility 7.75e+00 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 756.6587 ChemAxon mono_mass 756.21129372 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ChemAxon formula C33H40O20 ChemAxon inchi InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(49-10)47-8-16-20(38)24(42)27(45)32(51-16)48-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(35)7-15(18)50-29(30)11-2-4-12(34)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1 ChemAxon inchikey FDCQKWPSJZNODX-QDSFYBSMSA-N ChemAxon polar_surface_area 324.44 ChemAxon refractivity 170.58 ChemAxon polarizability 72.15 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 20 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 42843 Specdb::MsMs 42844 Specdb::MsMs 42845 Specdb::MsMs 147711 Specdb::MsMs 147712 Specdb::MsMs 147713 Specdb::MsMs 3600596 Specdb::MsMs 3600597 Specdb::MsMs 3600598 Specdb::MsMs 3600599 Specdb::MsMs 3600600 Specdb::MsMs 3600601 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442