ChemFOnt: Showing chemical card for Malvidin 3-alpha-L-galactoside (CFc000282554)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:01 UTC

Chemfont ID

CFc000282554

Molecule Identification

Common Name

Malvidin 3-alpha-L-galactoside

Definition

Malvidin 3-alpha-l-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-alpha-l-galactoside can be found in highbush blueberry, which makes malvidin 3-alpha-l-galactoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Malvidin 3-a-L-galactoside	Generator
Malvidin 3-α-L-galactoside	Generator

Chemical Formula

C₂₅H₂₇O₁₀

Average Molecular Weight

487.4759

Monoisotopic Molecular Weight

487.160422084

IUPAC Name

2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

CAS Registry Number

328-39-2

SMILES

COC1=C(C)C(C=C)=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C25H26O10/c1-4-12-5-13(6-17(32-3)11(12)2)24-19(9-15-16(28)7-14(27)8-18(15)33-24)34-25-23(31)22(30)21(29)20(10-26)35-25/h4-9,20-23,25-26,29-31H,1,10H2,2-3H3,(H-,27,28)/p+1/t20-,21+,22+,23-,25-/m0/s1

InChI Key

ALKNIMHUPXLKRN-GCSUUFGQSA-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
3p-methoxyflavonoid-skeleton
7-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Toluene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303038)

Food

Fruit

Berry

Highbush blueberry (FooDB: FOOD00191)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0303038)
Antioxidant (HMDB: HMDB0303038)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.07	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	162.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.49 m³·mol⁻¹	ChemAxon
Polarizability	49.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0303038

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007424

KNApSAcK ID

Not Available

Chemspider ID

30780107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157010023

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Malvidin 3-alpha-L-galactoside (CFc000282554)

MOL for CFc000282554 (Malvidin 3-alpha-L-galactoside)

3D MOL for CFc000282554 (Malvidin 3-alpha-L-galactoside)

3D SDF for CFc000282554 (Malvidin 3-alpha-L-galactoside)

3D-SDF for CFc000282554 (Malvidin 3-alpha-L-galactoside)

PDB for CFc000282554 (Malvidin 3-alpha-L-galactoside)

3D PDB for CFc000282554 (Malvidin 3-alpha-L-galactoside)

SMILES for CFc000282554 (Malvidin 3-alpha-L-galactoside)

INCHI for CFc000282554 (Malvidin 3-alpha-L-galactoside)

Structure for CFc000282554 (Malvidin 3-alpha-L-galactoside)

3D Structure for CFc000282554 (Malvidin 3-alpha-L-galactoside)