ChemFOnt: Showing chemical card for (2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid (CFc000114553)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:44 UTC

Chemfont ID

CFc000114553

Molecule Identification

Common Name

(2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid

Definition

(2z)-3-hydroxy-2-(phenylmethylidene)octanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2z)-2-(phenylmethylidene)octanoic acid. It is generated by cyp2b6 enzyme via an allylic-hydroxylation reaction. This allylic-hydroxylation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z)-3-Hydroxy-2-(phenylmethylidene)octanoate	Generator

Chemical Formula

C₁₅H₂₀O₃

Average Molecular Weight

248.322

Monoisotopic Molecular Weight

248.141244504

IUPAC Name

(2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid

Traditional Name

(2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C15H20O3/c1-2-3-5-10-14(16)13(15(17)18)11-12-8-6-4-7-9-12/h4,6-9,11,14,16H,2-3,5,10H2,1H3,(H,17,18)/b13-11-

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134144)

Plant

Plant (HMDB: HMDB0134144)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.26	ALOGPS
logP	3.52	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-3.1	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	7	ChemAxon
Refractivity	71.94 m³·mol⁻¹	ChemAxon
Polarizability	28.24 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

HMDB0134144

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091160

KNApSAcK ID

Not Available

Chemspider ID

74853596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837888

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid (CFc000114553)

MOL for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)

3D MOL for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)

3D SDF for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)

3D-SDF for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)

PDB for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)

3D PDB for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)

SMILES for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)

INCHI for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)

Structure for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)

3D Structure for CFc000114553 ((2Z)-3-hydroxy-2-(phenylmethylidene)octanoic acid)