ChemFOnt: Showing chemical card for 3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium (CFc000126319)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:34 UTC

Chemfont ID

CFc000126319

Molecule Identification

Common Name

3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Definition

3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 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. Based on a literature review very few articles have been published on 3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₉H₂₉O₁₉

Average Molecular Weight

681.531

Monoisotopic Molecular Weight

681.129755134

IUPAC Name

3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)C(C2OC(C(O)C(O)C2O)C(O)=O)C(O)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C29H28O19/c30-9-4-12(32)10-6-15(23(45-14(10)5-9)8-1-2-11(31)13(33)3-8)46-29-22(38)18(34)16(47-29)7-44-28(43)17(26(39)40)24-20(36)19(35)21(37)25(48-24)27(41)42/h1-6,16-22,24-25,29,34-38H,7H2,(H5-,30,31,32,33,39,40,41,42)/p+1

InChI Key

ZFSPOEWLYYETPR-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
C-glucuronide
Glucuronic acid or derivatives
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Catechol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
1,3-dicarbonyl compound
Pyran
Oxane
Hydroxy acid
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Polyol
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145910)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	0.6	ALOGPS
logP	-1.2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	323.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	158.31 m³·mol⁻¹	ChemAxon
Polarizability	61.12 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

HMDB0145910

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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 3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium (CFc000126319)

MOL for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D MOL for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D SDF for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D-SDF for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

PDB for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D PDB for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

SMILES for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

INCHI for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

Structure for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D Structure for CFc000126319 (3-{[5-({[2-carboxy-2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)acetyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)