ChemFOnt: Showing chemical card for 2-Hydroxy-6-pentadecylbenzoic acid (CFc000010916)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:30 UTC

Chemfont ID

CFc000010916

Molecule Identification

Common Name

2-Hydroxy-6-pentadecylbenzoic acid

Definition

793

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Anacardic acid	Kegg
Anacardate	Generator
2-Hydroxy-6-pentadecylbenzoate	Generator
(15:0)-Anacardic acid	HMDB
2-Hydroxy-6-pentadecyl-benzoic acid	HMDB
22:0-Anacardic acid	HMDB
6-Pentadecylsalicylic acid	HMDB, MeSH
Cyclogallipharic acid	HMDB
Hydrogenated anacardic acid	HMDB
Hydroginkgolic acid	HMDB
6-(8(Z),11(Z),14-Pentadecatrienyl)salicylic acid	MeSH, HMDB
6-(8,11,14-Pentadecatrienyl)salicylic acid	MeSH, HMDB
6-Nonadecyl salicylic acid	MeSH, HMDB
6-Pentadecyl salicylate	Generator
6-Pentadecyl salicylic acid	MeSH

Chemical Formula

C₂₂H₃₆O₃

Average Molecular Weight

348.5194

Monoisotopic Molecular Weight

348.266445018

IUPAC Name

2-hydroxy-6-pentadecylbenzoic acid

Traditional Name

6-pentadecylsalicylic acid

CAS Registry Number

16611-84-0

SMILES

CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O

InChI Identifier

InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)

InChI Key

ADFWQBGTDJIESE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxybenzoic acid (CHEBI:2696 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029683)
Cell membrane (HMDB: HMDB0029683)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029683)

Source

Endogenous

Endogenous (HMDB: HMDB0029683)

Plant

Plant (HMDB: HMDB0029683)

Exogenous

Food

Food (HMDB: HMDB0029683)

Nut

Cashew nut (FooDB: FOOD00011)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0029683)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0003 g/L	ALOGPS
logP	8.13	ALOGPS
logP	8.71	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-6.3	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	15	ChemAxon
Refractivity	104.75 m³·mol⁻¹	ChemAxon
Polarizability	44.1 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

HMDB0029683

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

167551

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-6-pentadecylbenzoic acid (CFc000010916)

MOL for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)

3D MOL for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)

3D SDF for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)

3D-SDF for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)

PDB for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)

3D PDB for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)

SMILES for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)

INCHI for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)

Structure for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)

3D Structure for CFc000010916 (2-Hydroxy-6-pentadecylbenzoic acid)