ChemFOnt: Showing chemical card for (2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (CFc000121667)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:46:27 UTC

Chemfont ID

CFc000121667

Molecule Identification

Common Name

(2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Definition

(2z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (6z)-6-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione. It is generated by unspecified-gutmicro enzyme via a keto-hydrolysis-pattern1 reaction. This keto-hydrolysis-pattern1 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Hydroxyferulate	Generator
a-Hydroxyferulic acid	Generator
alpha-Hydroxyferulate	Generator
Α-hydroxyferulate	Generator
Α-hydroxyferulic acid	Generator
(2Z)-2-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	Generator

Chemical Formula

C₁₀H₁₀O₅

Average Molecular Weight

210.185

Monoisotopic Molecular Weight

210.052823422

IUPAC Name

(2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Traditional Name

(2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

CAS Registry Number

None

SMILES

[H]\C(=C(\O)C(O)=O)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-5,11-12H,1H3,(H,13,14)/b8-4-

InChI Key

LVXPBVUWWHAFEP-YWEYNIOJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Enol-phenylpyruvate
Methoxyphenol
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Enol
Ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0141258)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	1.18	ALOGPS
logP	1.16	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.47 m³·mol⁻¹	ChemAxon
Polarizability	20.11 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

HMDB0141258

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093276

KNApSAcK ID

Not Available

Chemspider ID

35780612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15938908

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (CFc000121667)

MOL for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D MOL for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D SDF for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D-SDF for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)

PDB for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D PDB for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)

SMILES for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)

INCHI for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)

Structure for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D Structure for CFc000121667 ((2Z)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid)