ChemFOnt: Showing chemical card for Cyanidin 3-rhamnosyl-glucosyl-glucoside (CFc000333427)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:30 UTC

Chemfont ID

CFc000333427

Molecule Identification

Common Name

Cyanidin 3-rhamnosyl-glucosyl-glucoside

Definition

Cyanidin 3-rhamnosyl-glucosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-rhamnosyl-glucosyl-glucoside can be found in asparagus and olive, which makes cyanidin 3-rhamnosyl-glucosyl-glucoside a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁O₂₀

Average Molecular Weight

757.6666

Monoisotopic Molecular Weight

757.219118752

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}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=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/C33H40O20/c1-10-21(38)24(41)27(44)31(49-10)47-8-19-22(39)25(42)28(45)32(52-19)48-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-15(36)5-12(34)6-17(13)50-30(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-29,31-33,38-46H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1

InChI Key

ONPXBHKDTXCGMG-HWKLKBEVSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.06 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-2.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	331.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.54 m³·mol⁻¹	ChemAxon
Polarizability	71.55 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

HMDB0302725

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005940

KNApSAcK ID

Not Available

Chemspider ID

30780098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009948

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cyanidin 3-rhamnosyl-glucosyl-glucoside (CFc000333427)

MOL for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)

3D MOL for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)

3D SDF for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)

3D-SDF for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)

PDB for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)

3D PDB for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)

SMILES for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)

INCHI for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)

Structure for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)

3D Structure for CFc000333427 (Cyanidin 3-rhamnosyl-glucosyl-glucoside)