ChemFOnt: Showing chemical card for 2-O-Feruloyltartronic acid (CFc000014056)

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

CFc000014056

Molecule Identification

Common Name

2-O-Feruloyltartronic acid

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-O-Feruloyltartronate	Generator
2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanedioate	HMDB

Chemical Formula

C₁₃H₁₂O₈

Average Molecular Weight

296.2296

Monoisotopic Molecular Weight

296.05321736

IUPAC Name

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

Traditional Name

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

CAS Registry Number

95519-25-8

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC(C(O)=O)C(O)=O)=C1

InChI Identifier

InChI=1S/C13H12O8/c1-20-9-6-7(2-4-8(9)14)3-5-10(15)21-11(12(16)17)13(18)19/h2-6,11,14H,1H3,(H,16,17)(H,18,19)/b5-3+

InChI Key

ZWXOJLRXYPVVQY-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
1,3-dicarbonyl compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
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: HMDB0032957)
Cytoplasm (HMDB: HMDB0032957)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032957)

Source

Exogenous

Exogenous (HMDB: HMDB0032957)

Food

Food (HMDB: HMDB0032957)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0032957)
Fabaceae (HMDB: HMDB0032957)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032957)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.53	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.16	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.34 m³·mol⁻¹	ChemAxon
Polarizability	27.28 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

HMDB0032957

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010943

KNApSAcK ID

Not Available

Chemspider ID

30776964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751352

PDB ID

Not Available

ChEBI ID

174811

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-O-Feruloyltartronic acid (CFc000014056)

MOL for CFc000014056 (2-O-Feruloyltartronic acid)

3D MOL for CFc000014056 (2-O-Feruloyltartronic acid)

3D SDF for CFc000014056 (2-O-Feruloyltartronic acid)

3D-SDF for CFc000014056 (2-O-Feruloyltartronic acid)

PDB for CFc000014056 (2-O-Feruloyltartronic acid)

3D PDB for CFc000014056 (2-O-Feruloyltartronic acid)

SMILES for CFc000014056 (2-O-Feruloyltartronic acid)

INCHI for CFc000014056 (2-O-Feruloyltartronic acid)

Structure for CFc000014056 (2-O-Feruloyltartronic acid)

3D Structure for CFc000014056 (2-O-Feruloyltartronic acid)