ChemFOnt: Showing chemical card for 13-Hydroxyhexadecanoic acid (CFc000092600)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:03:35 UTC

Chemfont ID

CFc000092600

Molecule Identification

Common Name

13-Hydroxyhexadecanoic acid

Definition

13-Hydroxyhexadecanoic acid is a 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
13-Hydroxyhexadecanoate	Generator
16:0(13-OH)	HMDB
13-Hydroxypalmitic acid	HMDB
13-Hydroxypalmitate	HMDB
13-hydroxyhexadecanoic acid	SMPDB

Chemical Formula

C₁₆H₃₂O₃

Average Molecular Weight

272.429

Monoisotopic Molecular Weight

272.23514489

IUPAC Name

13-hydroxyhexadecanoic acid

Traditional Name

13-hydroxyhexadecanoic acid

CAS Registry Number

59642-39-6

SMILES

CCCC(O)CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H32O3/c1-2-12-15(17)13-10-8-6-4-3-5-7-9-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)

InChI Key

RPTGBPWFRSJPOM-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
Hydroxy fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0112191)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	5.65	ALOGPS
logP	4.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.3	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	14	ChemAxon
Refractivity	78.75 m³·mol⁻¹	ChemAxon
Polarizability	35.13 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

HMDB0112191

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74849809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15569769

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 13-Hydroxyhexadecanoic acid (CFc000092600)

MOL for CFc000092600 (13-Hydroxyhexadecanoic acid)

3D MOL for CFc000092600 (13-Hydroxyhexadecanoic acid)

3D SDF for CFc000092600 (13-Hydroxyhexadecanoic acid)

3D-SDF for CFc000092600 (13-Hydroxyhexadecanoic acid)

PDB for CFc000092600 (13-Hydroxyhexadecanoic acid)

3D PDB for CFc000092600 (13-Hydroxyhexadecanoic acid)

SMILES for CFc000092600 (13-Hydroxyhexadecanoic acid)

INCHI for CFc000092600 (13-Hydroxyhexadecanoic acid)

Structure for CFc000092600 (13-Hydroxyhexadecanoic acid)

3D Structure for CFc000092600 (13-Hydroxyhexadecanoic acid)