ChemFOnt: Showing chemical card for (2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid (CFc000113581)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:18 UTC

Chemfont ID

CFc000113581

Molecule Identification

Common Name

(2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid

Definition

(2z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2z)-2-(phenylmethylidene)heptanoic acid. It is generated by cyp2b6 and cyp2c9 enzymes via a m-hydroxylation-of-monosubstituted-benzene reaction. This m-hydroxylation-of-monosubstituted-benzene occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z)-2-[(3-Hydroxyphenyl)methylidene]heptanoate	Generator

Chemical Formula

C₁₄H₁₈O₃

Average Molecular Weight

234.295

Monoisotopic Molecular Weight

234.12559444

IUPAC Name

(2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid

Traditional Name

(2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid

CAS Registry Number

None

SMILES

[H]\C(=C(/CCCCC)C(O)=O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C14H18O3/c1-2-3-4-7-12(14(16)17)9-11-6-5-8-13(15)10-11/h5-6,8-10,15H,2-4,7H2,1H3,(H,16,17)/b12-9-

InChI Key

XVIGXKMQHVYZPA-XFXZXTDPSA-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

Substituents

Cinnamic acid
Coumaric acid
Coumaric acid or derivatives
Hydroxycinnamic acid
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Phenol
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133172)

Plant

Plant (HMDB: HMDB0133172)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.58	ALOGPS
logP	4.01	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	67.8 m³·mol⁻¹	ChemAxon
Polarizability	26.33 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

HMDB0133172

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090223

KNApSAcK ID

Not Available

Chemspider ID

74853199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837125

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid (CFc000113581)

MOL for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)

3D MOL for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)

3D SDF for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)

3D-SDF for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)

PDB for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)

3D PDB for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)

SMILES for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)

INCHI for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)

Structure for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)

3D Structure for CFc000113581 ((2Z)-2-[(3-hydroxyphenyl)methylidene]heptanoic acid)