ChemFOnt: Showing chemical card for Delphinidin 3-(6"-acetylgalactoside) (CFc000283328)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:29 UTC

Chemfont ID

CFc000283328

Molecule Identification

Common Name

Delphinidin 3-(6"-acetylgalactoside)

Definition

Delphinidin 3-(6-acetylgalactoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Delphinidin 3-(6"-acetylgalactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-(6"-acetylgalactoside) can be found in highbush blueberry and lowbush blueberry

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃O₁₃

Average Molecular Weight

507.4209

Monoisotopic Molecular Weight

507.113865822

IUPAC Name

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

Traditional Name

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

CAS Registry Number

617-45-8

SMILES

CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303812)

Food

Fruit

Berry

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

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.51 g/L	ALOGPS
logP	1.75	ALOGPS
logP	0.53	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	219.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.39 m³·mol⁻¹	ChemAxon
Polarizability	47.3 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

HMDB0303812

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021734

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 Delphinidin 3-(6"-acetylgalactoside) (CFc000283328)

MOL for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))

3D MOL for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))

3D SDF for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))

3D-SDF for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))

PDB for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))

3D PDB for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))

SMILES for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))

INCHI for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))

Structure for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))

3D Structure for CFc000283328 (Delphinidin 3-(6"-acetylgalactoside))