ChemFOnt: Showing chemical card for 3-(3,4,5-Trimethoxyphenyl)propanoic acid (CFc000011468)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:14 UTC

Chemfont ID

CFc000011468

Molecule Identification

Common Name

3-(3,4,5-Trimethoxyphenyl)propanoic acid

Definition

3-(3,4,5-Trimethoxyphenyl)propanoic acid is found in herbs and spices. 3-(3,4,5-Trimethoxyphenyl)propanoic acid is a constituent of Piper longum (long pepper) and Piper retrofractum (Javanese long pepper)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trimethoxyphenylpropionic acid	ChEBI
3-(3',4',5'-Trimethoxyphenyl)propionic acid	ChEBI
beta-(3,4,5-Trimethoxy phenyl)propionic acid	ChEBI
3,4,5-Trimethoxyphenylpropionate	Generator
3-(3',4',5'-Trimethoxyphenyl)propionate	Generator
b-(3,4,5-Trimethoxy phenyl)propionate	Generator
b-(3,4,5-Trimethoxy phenyl)propionic acid	Generator
beta-(3,4,5-Trimethoxy phenyl)propionate	Generator
Β-(3,4,5-trimethoxy phenyl)propionate	Generator
Β-(3,4,5-trimethoxy phenyl)propionic acid	Generator
3-(3,4,5-Trimethoxyphenyl)propanoate	Generator
3,4,5-Trimethoxy-benzenepropanoic acid	HMDB
3,4,5-Trimethoxydihydrocinnamic acid	HMDB
3,4,5-Trimethoxyhydrocinnamic acid	HMDB
3-(3,4,5-Trimethoxyphenyl)propionic acid	HMDB
beta -(3,4,5-Trimethoxy phenyl)propionic acid	HMDB
3,4,5-Trimethoxydihydrocinnamate	HMDB
3-(3,4,5-Trimethoxyphenyl)propanoic acid	ChEBI

Chemical Formula

C₁₂H₁₆O₅

Average Molecular Weight

240.2524

Monoisotopic Molecular Weight

240.099773622

IUPAC Name

3-(3,4,5-trimethoxyphenyl)propanoic acid

Traditional Name

3-(3,4,5-trimethoxyphenyl)propanoic acid

CAS Registry Number

25173-72-2

SMILES

COC1=CC(CCC(O)=O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)

InChI Key

ZCYXGVJUZBKJAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:583580 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19812218)

Excreta

Biofluid or Excreta

Urine (PMID: 19812218)

Cellular substructure

Extracellular (HMDB: HMDB0030254)
Cytoplasm (HMDB: HMDB0030254)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030254)

Source

Endogenous

Endogenous (HMDB: HMDB0030254)

Plant

Plant (HMDB: HMDB0030254)

Exogenous

Food

Food (HMDB: HMDB0030254)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030254)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.58	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.36 m³·mol⁻¹	ChemAxon
Polarizability	24.78 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

HMDB0030254

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002078

KNApSAcK ID

C00058054

Chemspider ID

58390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

64860

PDB ID

Not Available

ChEBI ID

583580

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4,5-Trimethoxyphenyl)propanoic acid (CFc000011468)

MOL for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)

3D MOL for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)

3D SDF for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)

3D-SDF for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)

PDB for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)

3D PDB for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)

SMILES for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)

INCHI for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)

Structure for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)

3D Structure for CFc000011468 (3-(3,4,5-Trimethoxyphenyl)propanoic acid)