Showing chemical card for 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid (CFc000018568)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:09:05 UTC

Chemfont ID

CFc000018568

Molecule Identification

Common Name

3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid

Definition

3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid is found in common wheat. 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid is present in wheat shoots.

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

COC1=CC=CC(\C=C\C(O)=O)=C1O

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INCHI for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

InChI=1S/C10H10O4/c1-14-8-4-2-3-7(10(8)13)5-6-9(11)12/h2-6,13H,1H3,(H,11,12)/b6-5+

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Structure for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

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3D Structure for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

Synonyms

Value	Source
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoate	Generator
2-Hydroxy-3-methoxycinnamic acid	HMDB
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid, 9ci	HMDB
O-Ferulic acid	HMDB
Orthoferulic acid	HMDB
(2E)-3-(2-Hydroxy-3-methoxyphenyl)prop-2-enoate	Generator
O-Ferulate	Generator

Chemical Formula

C₁₀H₁₀O₄

Average Molecular Weight

194.184

Monoisotopic Molecular Weight

194.057908808

IUPAC Name

(2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Traditional Name

(2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid

CAS Registry Number

3626-94-6

SMILES

COC1=CC=CC(\C=C\C(O)=O)=C1O

InChI Identifier

InChI=1S/C10H10O4/c1-14-8-4-2-3-7(10(8)13)5-6-9(11)12/h2-6,13H,1H3,(H,11,12)/b6-5+

InChI Key

VZFPHVWLPRCAGD-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Coumaric acids and derivatives
Cinnamic acids
Methoxyphenols
Styrenes
Phenoxy compounds
Methoxybenzenes
Anisoles
Alkyl aryl ethers
1-hydroxy-4-unsubstituted benzenoids
Monocarboxylic acids and derivatives
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds

Substituents

Cinnamic acid
Coumaric acid or derivatives
Hydroxycinnamic acid
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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: HMDB0037644)
Cytoplasm (HMDB: HMDB0037644)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037644)

Source

Exogenous

Exogenous (HMDB: HMDB0037644)

Food

Food (HMDB: HMDB0037644)

Cereal and cereal product

Cereal

Common wheat (FooDB: FOOD00187)

Endogenous

Plant

Plant (HMDB: HMDB0037644)
Poaceae (HMDB: HMDB0037644)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037644)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.08 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.67	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.5 m³·mol⁻¹	ChemAxon
Polarizability	19.21 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

HMDB0037644

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016760

KNApSAcK ID

Not Available

Chemspider ID

4575887

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5463156

PDB ID

Not Available

ChEBI ID

173938

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid (CFc000018568)

MOL for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

3D MOL for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

3D SDF for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

3D-SDF for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

PDB for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

3D PDB for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

SMILES for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

INCHI for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

Structure for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

3D Structure for CFc000018568 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)