Quercetin-3-gentiobioside - CAS 7431-83-6

Catalog:	BB035059
Product Name:	Quercetin-3-gentiobioside
CAS:	7431-83-6
Synonyms:	2-(3,4-Dihydroxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one; Flavone, 3,3',4',5,7-pentahydroxy-, 3-(6-O-β-D-glucopyranosyl-β-D-glucopyranoside); 3,3',4',5,7-Pentahydroxyflavone 3-gentiobioside; Q3; Quercetin 3-O-(6''-O-glucosyl)glucoside; Quercetin 3-O-[β-D-glucosyl-(1→6)-β-D-glucoside]; Quercetin 3-O-gentiobioside; Quercetin 3-O-β-gentiobioside; Quercetin 3β-gentiobioside

Technical Data

IUPAC Name:	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Description:	A derivative of Quercetin. Quercetin is a flavonol found in many fruits, vegetables, leaves, and grains. It can be used as an ingredient in supplements, beverages, or foods.
Molecular Weight:	626.52
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)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
InChI:	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
InChI Key:	FDRQPMVGJOQVTL-DEFKTLOSSA-N
Purity:	>95%
LogP:	-2.71470

Complexity:	1040
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	10
Defined Bond Stereocenter Count:	0
Exact Mass:	626.14829948
Formal Charge:	0
Heavy Atom Count:	44
Hydrogen Bond Acceptor Count:	17
Hydrogen Bond Donor Count:	11
Isotope Atom Count:	0
Monoisotopic Mass:	626.14829948
Rotatable Bond Count:	7
Topological Polar Surface Area:	286
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.8