ChemFOnt: Showing chemical card for Cyanidin 3-(6''-acetyl-galactoside) (CFc000010482)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:56 UTC

Chemfont ID

CFc000010482

Molecule Identification

Common Name

Cyanidin 3-(6''-acetyl-galactoside)

Definition

Cyanidin 3-(6''-acetyl-galactoside) is found in highbush blueberry. Cyanidin 3-(6''-acetyl-galactoside) is a constituent of the leaves of Nymphaea alba [CCD]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cyanidin 3-(6-acetylgalactoside)	HMDB
Cyanidin 3-O-(6''-acetyl-galactoside)	HMDB

Chemical Formula

C₂₃H₂₃O₁₂

Average Molecular Weight

491.4215

Monoisotopic Molecular Weight

491.1189512

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

CAS Registry Number

350602-26-5

SMILES

[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1

InChI Key

HBXXDBKJLPLXPR-DLBZZEGUSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029236)
Cytoplasm (HMDB: HMDB0029236)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029236)

Source

Endogenous

Endogenous (HMDB: HMDB0029236)

Plant

Plant (HMDB: HMDB0029236)

Exogenous

Food

Food (HMDB: HMDB0029236)

Fruit

Berry

Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)

Exogenous (HMDB: HMDB0029236)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.82	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	199.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.41 m³·mol⁻¹	ChemAxon
Polarizability	47.4 Å³	ChemAxon
Number of Rings	4	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

HMDB0029236

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB000004

KNApSAcK ID

Not Available

Chemspider ID

30776739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122396785

PDB ID

Not Available

ChEBI ID

168391

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cyanidin 3-(6''-acetyl-galactoside) (CFc000010482)

MOL for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))

3D MOL for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))

3D SDF for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))

3D-SDF for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))

PDB for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))

3D PDB for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))

SMILES for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))

INCHI for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))

Structure for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))

3D Structure for CFc000010482 (Cyanidin 3-(6''-acetyl-galactoside))