ChemFOnt: Showing chemical card for 3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid (CFc000121737)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:46:34 UTC

Chemfont ID

CFc000121737

Molecule Identification

Common Name

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

Definition

3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4,5-trimethoxyphenyl)propanoic acid. It is generated by cyp2c9 enzyme via a hydroxylation-of-aliphatic-non-terminal-carbon-adjacent-to-aromatic-ring reaction. This hydroxylation-of-aliphatic-non-terminal-carbon-adjacent-to-aromatic-ring occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-3-(3,4,5-trimethoxyphenyl)propanoate	Generator

Chemical Formula

C₁₂H₁₆O₆

Average Molecular Weight

256.254

Monoisotopic Molecular Weight

256.094688235

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C12H16O6/c1-16-9-4-7(8(13)6-11(14)15)5-10(17-2)12(9)18-3/h4-5,8,13H,6H2,1-3H3,(H,14,15)

InChI Key

RNHAKYOYXCWNHW-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
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Aromatic alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0141328)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.52 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.51	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	62.72 m³·mol⁻¹	ChemAxon
Polarizability	25.04 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

HMDB0141328

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093281

KNApSAcK ID

Not Available

Chemspider ID

26728852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62395117

PDB ID

Not Available

ChEBI ID

168549

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid (CFc000121737)

MOL for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)

3D MOL for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)

3D SDF for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)

3D-SDF for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)

PDB for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)

3D PDB for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)

SMILES for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)

INCHI for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)

Structure for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)

3D Structure for CFc000121737 (3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid)