ChemFOnt: Showing chemical card for Cyanidin 3,5-digalactoside (CFc000282667)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:14 UTC

Chemfont ID

CFc000282667

Molecule Identification

Common Name

Cyanidin 3,5-digalactoside

Definition

Cyanidin 3,5-digalactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3,5-digalactoside can be found in carrot and wild carrot, which makes cyanidin 3,5-digalactoside a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁O₁₆

Average Molecular Weight

611.5254

Monoisotopic Molecular Weight

611.161209944

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

CAS Registry Number

None

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19+,20+,21+,22+,23-,24-,26-,27-/m1/s1

InChI Key

RDFLLVCQYHQOBU-KRHPSDBHSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303151)

Food

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.34 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-2.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	272.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.4 m³·mol⁻¹	ChemAxon
Polarizability	58.54 Å³	ChemAxon
Number of Rings	5	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

HMDB0303151

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007982

KNApSAcK ID

Not Available

Chemspider ID

4589960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5488735

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cyanidin 3,5-digalactoside (CFc000282667)

MOL for CFc000282667 (Cyanidin 3,5-digalactoside)

3D MOL for CFc000282667 (Cyanidin 3,5-digalactoside)

3D SDF for CFc000282667 (Cyanidin 3,5-digalactoside)

3D-SDF for CFc000282667 (Cyanidin 3,5-digalactoside)

PDB for CFc000282667 (Cyanidin 3,5-digalactoside)

3D PDB for CFc000282667 (Cyanidin 3,5-digalactoside)

SMILES for CFc000282667 (Cyanidin 3,5-digalactoside)

INCHI for CFc000282667 (Cyanidin 3,5-digalactoside)

Structure for CFc000282667 (Cyanidin 3,5-digalactoside)

3D Structure for CFc000282667 (Cyanidin 3,5-digalactoside)