ChemFOnt: Showing chemical card for (2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid (CFc000113583)

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

CFc000113583

Molecule Identification

Common Name

(2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid

Definition

(2z)-6-hydroxy-2-(phenylmethylidene)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, cyp2c8, and cyp2c9 enzymes via a hydroxylation-of-aliphatic-secondary-penultimate-carbon reaction. This hydroxylation-of-aliphatic-secondary-penultimate-carbon occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z)-6-Hydroxy-2-(phenylmethylidene)heptanoate	Generator

Chemical Formula

C₁₄H₁₈O₃

Average Molecular Weight

234.295

Monoisotopic Molecular Weight

234.12559444

IUPAC Name

(2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid

Traditional Name

(2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C14H18O3/c1-11(15)6-5-9-13(14(16)17)10-12-7-3-2-4-8-12/h2-4,7-8,10-11,15H,5-6,9H2,1H3,(H,16,17)/b13-10-

InChI Key

DKTCKLLEOIFXAP-RAXLEYEMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acids

Direct Parent

Cinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Medium-chain hydroxy acid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133174)

Plant

Plant (HMDB: HMDB0133174)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-1.6	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	67.57 m³·mol⁻¹	ChemAxon
Polarizability	26.36 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

HMDB0133174

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090225

KNApSAcK ID

Not Available

Chemspider ID

74853201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837127

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid (CFc000113583)

MOL for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)

3D MOL for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)

3D SDF for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)

3D-SDF for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)

PDB for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)

3D PDB for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)

SMILES for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)

INCHI for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)

Structure for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)

3D Structure for CFc000113583 ((2Z)-6-hydroxy-2-(phenylmethylidene)heptanoic acid)