1.0 2010-04-08 22:07:11 UTC 2019-11-26 03:01:10 UTC FDB006539 Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside Quercetin 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside can be found in common bean, which makes quercetin 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside a potential biomarker for the consumption of this food product. C33H40O20 756.6587 756.21129372 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5R,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}-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5R,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}-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27-,28+,31+,32+,33-/m0/s1 BFCXCFJUDBNEMU-QAHAMGMOSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic homopolycyclic compounds 3-oxo-5-alpha-steroids 6-oxosteroids Cyclic ketones Hydrocarbon derivatives Organic oxides Triterpenoids 3-oxo-5-alpha-steroid 3-oxosteroid 6-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Stigmastane-skeleton Triterpenoid logp -0.33 ALOGPS logs -2.13 ALOGPS solubility 5.58e+00 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 8.11 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5R,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}-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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](OC3=C(OC4=C(C(O)=CC(O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[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/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27-,28+,31+,32+,33-/m0/s1 ChemAxon inchikey BFCXCFJUDBNEMU-QAHAMGMOSA-N ChemAxon polar_surface_area 324.44 ChemAxon refractivity 170.75 ChemAxon polarizability 72.41 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 20 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 77775 Specdb::MsMs 77776 Specdb::MsMs 77777 Specdb::MsMs 137976 Specdb::MsMs 137977 Specdb::MsMs 137978 Specdb::MsMs 3603035 Specdb::MsMs 3603036 Specdb::MsMs 3603037 Specdb::MsMs 3603038 Specdb::MsMs 3603039 Specdb::MsMs 3603040 Common bean Type 1 specific Phaseolus vulgaris 3885