ChemFOnt: Showing chemical card for 2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid (CFc000148023)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:42 UTC

Chemfont ID

CFc000148023

Molecule Identification

Common Name

2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid

Definition

2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioate	Generator

Chemical Formula

C₂₀H₁₈O₁₄

Average Molecular Weight

482.35

Monoisotopic Molecular Weight

482.06965526

IUPAC Name

2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid

Traditional Name

2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxochromen-3-yl}-2-hydroxypropanedioic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=CC=CC3=C2C(=O)C(=C(O3)C=C)C(O)(C(O)=O)C(O)=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C20H18O14/c1-2-6-10(20(31,18(27)28)19(29)30)11(21)9-7(32-6)4-3-5-8(9)33-17-14(24)12(22)13(23)15(34-17)16(25)26/h2-5,12-15,17,22-24,31H,1H2,(H,25,26)(H,27,28)(H,29,30)

InChI Key

UAEUDXQPYLQSSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyranone
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Vinylogous ester
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Carbonyl group
Organic oxide
Aromatic alcohol
Hydrocarbon derivative
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	1.12 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.68 m³·mol⁻¹	ChemAxon
Polarizability	42.7 Å³	ChemAxon
Number of Rings	3	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

HMDB0167615

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 2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid (CFc000148023)

MOL for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)

3D MOL for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)

3D SDF for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)

3D-SDF for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)

PDB for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)

3D PDB for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)

SMILES for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)

INCHI for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)

Structure for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)

3D Structure for CFc000148023 (2-{5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-ethenyl-4-oxo-4H-chromen-3-yl}-2-hydroxypropanedioic acid)