ChemFOnt: Showing chemical card for (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid (CFc000020121)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:22 UTC

Chemfont ID

CFc000020121

Molecule Identification

Common Name

(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid

Definition

(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid is found in fats and oils. (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid is a constituent of Ginkgo biloba (ginkgo).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoate	Generator
1-(8-Methoxy-4,8-dimethylnonyl)-4-(1-methylethyl)-benzene	HMDB
1-(8-Methoxy-4,8-dimethylnonyl)-4-(1-methylethyl)benzene	HMDB
pro-Drone	HMDB
2,4-Dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoate	Generator

Chemical Formula

C₂₂H₃₄O₄

Average Molecular Weight

362.503

Monoisotopic Molecular Weight

362.245709576

IUPAC Name

2,4-dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

Traditional Name

2,4-dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

CAS Registry Number

62071-06-1

SMILES

CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O

InChI Identifier

InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7+

InChI Key

ACSAQPSTIMIXGH-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039226)
Cell membrane (HMDB: HMDB0039226)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039226)

Source

Exogenous

Exogenous (HMDB: HMDB0039226)

Food

Food (HMDB: HMDB0039226)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039226)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	7.05	ALOGPS
logP	8.05	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	107.85 m³·mol⁻¹	ChemAxon
Polarizability	44.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039226

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018759

KNApSAcK ID

Not Available

Chemspider ID

11531310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22665100

PDB ID

Not Available

ChEBI ID

174853

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid (CFc000020121)

MOL for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D MOL for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D SDF for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D-SDF for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

PDB for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D PDB for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

SMILES for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

INCHI for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

Structure for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D Structure for CFc000020121 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)