ChemFOnt: Showing chemical card for Quercetin 3-O-rhamnodiglucoside (CFc000281951)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:50 UTC

Chemfont ID

CFc000281951

Molecule Identification

Common Name

Quercetin 3-O-rhamnodiglucoside

Definition

Quercetin 3-o-rhamnodiglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-rhamnodiglucoside can be found in tea, which makes quercetin 3-o-rhamnodiglucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

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-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-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](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(50-9)48-7-16-20(39)24(43)27(46)32(52-16)49-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(34)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1

InChI Key

SYFFHZSTXDTJOS-YQJBXTIASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302435)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.23 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-2.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.56 m³·mol⁻¹	ChemAxon
Polarizability	72.28 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

HMDB0302435

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004576

KNApSAcK ID

Not Available

Chemspider ID

59696328

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-rhamnodiglucoside (CFc000281951)

MOL for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)

3D MOL for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)

3D SDF for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)

3D-SDF for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)

PDB for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)

3D PDB for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)

SMILES for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)

INCHI for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)

Structure for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)

3D Structure for CFc000281951 (Quercetin 3-O-rhamnodiglucoside)