ChemFOnt: Showing chemical card for Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)" (CFc000281397)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:44 UTC

Chemfont ID

CFc000281397

Molecule Identification

Common Name

Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)"

Definition

compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyanidin 3-o-(2"-xylosyl-6"-glucosyl-galactoside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-o-(2"-xylosyl-6"-glucosyl-galactoside) can be found in carrot and wild carrot, which makes cyanidin 3-o-(2"-xylosyl-6"-glucosyl-galactoside) a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉O₂₀

Average Molecular Weight

743.6401

Monoisotopic Molecular Weight

743.203468688

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](OCC3O[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H38O20/c33-7-18-21(38)24(41)27(44)31(51-18)47-9-20-22(39)25(42)29(46-8-19-23(40)26(43)30(45)49-19)32(52-20)50-17-6-12-14(36)4-11(34)5-16(12)48-28(17)10-1-2-13(35)15(37)3-10/h1-6,18-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t18-,19?,20-,21-,22+,23+,24+,25+,26-,27-,29-,30-,31-,32-/m1/s1

InChI Key

NAGIWHJSMHJSTH-DYOFAWRSSA-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
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Hemiacetal
Ether
Dialkyl ether
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.05 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-3.2	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	10	ChemAxon
Refractivity	175.12 m³·mol⁻¹	ChemAxon
Polarizability	70.91 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

HMDB0301881

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001566

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

157009768

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)" (CFc000281397)

MOL for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D MOL for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D SDF for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D-SDF for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

PDB for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D PDB for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

SMILES for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

INCHI for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

Structure for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")

3D Structure for CFc000281397 (Cyanidin 3-O-(2-xylosyl-6"-glucosyl-galactoside)")