ChemFOnt: Showing chemical card for 3-hydroxytridecanoic acid (CFc000042071)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:23 UTC

Chemfont ID

CFc000042071

Molecule Identification

Common Name

3-hydroxytridecanoic acid

Definition

3-Hydroxytridecanoic acid is a long-chain hydroxy fatty acid. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxytridecanoate	Generator
3-Hydroxy-tridecanoate	Generator

Chemical Formula

C₁₃H₂₆O₃

Average Molecular Weight

230.3437

Monoisotopic Molecular Weight

230.188194698

IUPAC Name

3-hydroxytridecanoic acid

Traditional Name

3-hydroxytridecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(O)CC(O)=O

InChI Identifier

InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)

InChI Key

CWSNHZHHWHLJIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Hydroxy acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy fatty acids (LMFA01050172 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061655)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.079 g/L	ALOGPS
logP	4.15	ALOGPS
logP	3.69	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-2.8	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	11	ChemAxon
Refractivity	64.8 m³·mol⁻¹	ChemAxon
Polarizability	28.72 Å³	ChemAxon
Number of Rings	0	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

HMDB0061655

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312749

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxytridecanoic acid (CFc000042071)

MOL for CFc000042071 (3-hydroxytridecanoic acid)

3D MOL for CFc000042071 (3-hydroxytridecanoic acid)

3D SDF for CFc000042071 (3-hydroxytridecanoic acid)

3D-SDF for CFc000042071 (3-hydroxytridecanoic acid)

PDB for CFc000042071 (3-hydroxytridecanoic acid)

3D PDB for CFc000042071 (3-hydroxytridecanoic acid)

SMILES for CFc000042071 (3-hydroxytridecanoic acid)

INCHI for CFc000042071 (3-hydroxytridecanoic acid)

Structure for CFc000042071 (3-hydroxytridecanoic acid)

3D Structure for CFc000042071 (3-hydroxytridecanoic acid)