Description
Quercetin-3-O-sophoroside is a flavonoid isolated from B. napus (rapeseed). It is the natural ligand of Bet v 1.
Synonyms
QUOSP; 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
IUPAC Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Molecular Formula
C27H30O17
Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
InChIKey
RDUAJIJVNHKTQC-UJECXLDQSA-N