1.0 2010-04-08 22:06:19 UTC 2019-11-26 03:00:06 UTC FDB004601 Quercetin 7-O-beta-D-glucopyranoside-beta-L-rhamnopyranoside Quercetin 7-o-beta-d-glucopyranoside-beta-l-rhamnopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 7-o-beta-d-glucopyranoside-beta-l-rhamnopyranoside can be found in capers, which makes quercetin 7-o-beta-d-glucopyranoside-beta-l-rhamnopyranoside a potential biomarker for the consumption of this food product. C27H30O16 610.5175 610.153384912 7-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4H-chromen-4-one 7-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one C[C@@H]1O[C@H](OC2=CC3=C(C(O)=C2)C(=O)C(O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-24(43-27-22(37)19(34)17(32)15(7-28)42-27)21(36)23(38)26(39-8)40-10-5-13(31)16-14(6-10)41-25(20(35)18(16)33)9-2-3-11(29)12(30)4-9/h2-6,8,15,17,19,21-24,26-32,34-38H,7H2,1H3/t8-,15+,17+,19-,21-,22+,23+,24-,26+,27-/m0/s1 KCDGIUTYFPXJSM-SLMMSSQFSA-N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Alkyl-phenylketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic homomonocyclic compounds Aryl alkyl ketones Benzoyl derivatives Hydrocarbon derivatives Organic oxides Phenylpropanes Alkyl-phenylketone Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Phenylpropane logp -0.15 ALOGPS logs -2.35 ALOGPS solubility 2.74e+00 g/l ALOGPS logp -0.84 ChemAxon pka_strongest_acidic 7.98 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 7-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4H-chromen-4-one ChemAxon average_mass 610.5175 ChemAxon mono_mass 610.153384912 ChemAxon smiles C[C@@H]1O[C@H](OC2=CC3=C(C(O)=C2)C(=O)C(O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C27H30O16 ChemAxon inchi InChI=1S/C27H30O16/c1-8-24(43-27-22(37)19(34)17(32)15(7-28)42-27)21(36)23(38)26(39-8)40-10-5-13(31)16-14(6-10)41-25(20(35)18(16)33)9-2-3-11(29)12(30)4-9/h2-6,8,15,17,19,21-24,26-32,34-38H,7H2,1H3/t8-,15+,17+,19-,21-,22+,23+,24-,26+,27-/m0/s1 ChemAxon inchikey KCDGIUTYFPXJSM-SLMMSSQFSA-N ChemAxon polar_surface_area 265.52 ChemAxon refractivity 139.88 ChemAxon polarizability 57.91 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66411 Specdb::MsMs 66412 Specdb::MsMs 66413 Specdb::MsMs 123972 Specdb::MsMs 123973 Specdb::MsMs 123974 Specdb::MsMs 3600668 Specdb::MsMs 3600669 Specdb::MsMs 3600670 Specdb::MsMs 3600671 Specdb::MsMs 3600672 Specdb::MsMs 3600673 Capers Type 1 specific Capparis spinosa 65558