ChemFOnt: Showing chemical card for Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside (CFc000282366)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:39 UTC

Chemfont ID

CFc000282366

Molecule Identification

Common Name

Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside

Definition

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.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Quercetin 3-O-b-robinoside 7-O-a-L-rhamnopyranoside	Generator
Quercetin 3-O-β-robinoside 7-O-α-L-rhamnopyranoside	Generator

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

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

Traditional Name

CAS Registry Number

None

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

InChI Identifier

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

InChI Key

BFCXCFJUDBNEMU-QAHAMGMOSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
6-oxosteroid
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302850)

Food

Pulse

Bean

Common bean (FooDB: FOOD00134)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.58 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-2.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.75 m³·mol⁻¹	ChemAxon
Polarizability	72.41 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0302850

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006539

KNApSAcK ID

Not Available

Chemspider ID

59696404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside (CFc000282366)

MOL for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D MOL for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D SDF for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D-SDF for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

PDB for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D PDB for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

SMILES for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

INCHI for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

Structure for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D Structure for CFc000282366 (Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)