ChemFOnt: Showing chemical card for 2-O-p-Coumaroyltartronic acid (CFc000014055)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:37 UTC

Chemfont ID

CFc000014055

Molecule Identification

Common Name

2-O-p-Coumaroyltartronic acid

Definition

2-O-p-Coumaroyltartronic acid is found in pulses. 2-O-p-Coumaroyltartronic acid is a constituent of Vigna radiata (mung bean).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-O-p-Coumaroyltartronate	Generator
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanedioate	HMDB

Chemical Formula

C₁₂H₁₀O₇

Average Molecular Weight

266.2036

Monoisotopic Molecular Weight

266.042652674

IUPAC Name

2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanedioic acid

Traditional Name

2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanedioic acid

CAS Registry Number

95519-23-6

SMILES

OC(=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C12H10O7/c13-8-4-1-7(2-5-8)3-6-9(14)19-10(11(15)16)12(17)18/h1-6,10,13H,(H,15,16)(H,17,18)/b6-3+

InChI Key

RWROLZXFRYSDLG-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Benzenoid
Fatty acyl
1,3-dicarbonyl compound
Monocyclic benzene moiety
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032956)
Cytoplasm (HMDB: HMDB0032956)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032956)

Source

Exogenous

Exogenous (HMDB: HMDB0032956)

Food

Food (HMDB: HMDB0032956)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0032956)
Fabaceae (HMDB: HMDB0032956)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032956)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	1.78	ALOGPS
logP	1.68	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.3	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.87 m³·mol⁻¹	ChemAxon
Polarizability	24.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032956

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010942

KNApSAcK ID

C00054039

Chemspider ID

30776963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92012255

PDB ID

Not Available

ChEBI ID

174489

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-O-p-Coumaroyltartronic acid (CFc000014055)

MOL for CFc000014055 (2-O-p-Coumaroyltartronic acid)

3D MOL for CFc000014055 (2-O-p-Coumaroyltartronic acid)

3D SDF for CFc000014055 (2-O-p-Coumaroyltartronic acid)

3D-SDF for CFc000014055 (2-O-p-Coumaroyltartronic acid)

PDB for CFc000014055 (2-O-p-Coumaroyltartronic acid)

3D PDB for CFc000014055 (2-O-p-Coumaroyltartronic acid)

SMILES for CFc000014055 (2-O-p-Coumaroyltartronic acid)

INCHI for CFc000014055 (2-O-p-Coumaroyltartronic acid)

Structure for CFc000014055 (2-O-p-Coumaroyltartronic acid)

3D Structure for CFc000014055 (2-O-p-Coumaroyltartronic acid)