ChemFOnt: Showing chemical card for Cyanidin 3-triglucoside (CFc000282242)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:25 UTC

Chemfont ID

CFc000282242

Molecule Identification

Common Name

Cyanidin 3-triglucoside

Definition

Cyanidin 3-triglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-triglucoside can be found in flaxseed, which makes cyanidin 3-triglucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁O₂₁

Average Molecular Weight

773.666

Monoisotopic Molecular Weight

773.214033374

IUPAC Name

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

Traditional Name

CAS Registry Number

None

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-8-19-22(40)25(43)28(46)32(53-19)49-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-14(37)4-11(35)5-16(12)50-30(17)10-1-2-13(36)15(38)3-10/h1-6,18-29,31-34,39-47H,7-9H2,(H3-,35,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1

InChI Key

DGZPGMKPAASQNQ-PQFOCHFESA-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

Oligosaccharide
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
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302726)

Food

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.07 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-3.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	351.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.08 m³·mol⁻¹	ChemAxon
Polarizability	72.21 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

HMDB0302726

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005942

KNApSAcK ID

Not Available

Chemspider ID

30780101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101866420

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cyanidin 3-triglucoside (CFc000282242)

MOL for CFc000282242 (Cyanidin 3-triglucoside)

3D MOL for CFc000282242 (Cyanidin 3-triglucoside)

3D SDF for CFc000282242 (Cyanidin 3-triglucoside)

3D-SDF for CFc000282242 (Cyanidin 3-triglucoside)

PDB for CFc000282242 (Cyanidin 3-triglucoside)

3D PDB for CFc000282242 (Cyanidin 3-triglucoside)

SMILES for CFc000282242 (Cyanidin 3-triglucoside)

INCHI for CFc000282242 (Cyanidin 3-triglucoside)

Structure for CFc000282242 (Cyanidin 3-triglucoside)

3D Structure for CFc000282242 (Cyanidin 3-triglucoside)