ChemFOnt: Showing chemical card for 2-Hydroxy-6-tridecylbenzoic acid (CFc000019421)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:10:22 UTC

Chemfont ID

CFc000019421

Molecule Identification

Common Name

2-Hydroxy-6-tridecylbenzoic acid

Definition

2-Hydroxy-6-tridecylbenzoic acid is found in fats and oils. 2-Hydroxy-6-tridecylbenzoic acid is isolated from pistachio shells. 2-Hydroxy-6-tridecylbenzoic acid is isolated from Ginkgo biloba (ginkgo).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-6-tridecylbenzoate	Generator
6-Tridecyl phenol	ChEMBL, HMDB
2-Hydroxy-6-tridecyl-benzoic acid	HMDB
6-N-Tridecylsalicylic acid	HMDB, MeSH
6-Tridecyl-salicylic acid	HMDB
6-Tridecylsalicylic acid	HMDB
Salicylic acid, 6-tridecyl- (8ci)	HMDB
6-N-TDSCA	MeSH

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.4663

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

2-hydroxy-6-tridecylbenzoic acid

Traditional Name

2-hydroxy-6-tridecylbenzoic acid

CAS Registry Number

20261-38-5

SMILES

CCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

InChI Key

VEPUCZUJLKAVNM-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

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038520)
Cell membrane (HMDB: HMDB0038520)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038520)

Source

Exogenous

Exogenous (HMDB: HMDB0038520)

Food

Food (HMDB: HMDB0038520)

Nut

Nuts (FooDB: FOOD00869)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0038520)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038520)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	7.24	ALOGPS
logP	7.83	ChemAxon
logS	-5.4	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	13	ChemAxon
Refractivity	95.55 m³·mol⁻¹	ChemAxon
Polarizability	39.86 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

HMDB0038520

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017903

KNApSAcK ID

C00054403

Chemspider ID

141696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161306

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-tridecylbenzoic acid (CFc000019421)

MOL for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)

3D MOL for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)

3D SDF for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)

3D-SDF for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)

PDB for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)

3D PDB for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)

SMILES for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)

INCHI for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)

Structure for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)

3D Structure for CFc000019421 (2-Hydroxy-6-tridecylbenzoic acid)