ChemFOnt: Showing chemical card for 9-hydroxyoctadecanoic acid (CFc000042077)

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

CFc000042077

Molecule Identification

Common Name

9-hydroxyoctadecanoic acid

Definition

9-Hydroxyoctadecanoic 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
9-Hydroxystearic acid	ChEBI
9-Hydroxystearate	Generator
9-Hydroxyoctadecanoate	Generator
DL-9-Hydroxy stearate	HMDB
9-Hydroxystearic acid, (R)-isomer	HMDB
9-Hydroxystearic acid, (S)-isomer	HMDB
18:0(9-OH)	HMDB
9-hydroxystearic acid	HMDB
9-DL-Hydroxystearic acid	HMDB
9-hydroxyoctadecanoic acid	SMPDB, ChEMBL

Chemical Formula

C₁₈H₃₆O₃

Average Molecular Weight

300.4766

Monoisotopic Molecular Weight

300.266445018

IUPAC Name

9-hydroxyoctadecanoic acid

Traditional Name

DL-9-hydroxy stearic acid

CAS Registry Number

3384-24-5

SMILES

CCCCCCCCCC(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

InChI Key

RKHXDCVAPIMDMG-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

Other Octadecanoids (LMFA02000127 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061661)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	6.6	ALOGPS
logP	5.76	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.62	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	16	ChemAxon
Refractivity	87.96 m³·mol⁻¹	ChemAxon
Polarizability	39.4 Å³	ChemAxon
Number of Rings	0	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

HMDB0061661

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

9570127

PDB ID

Not Available

ChEBI ID

136638

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-hydroxyoctadecanoic acid (CFc000042077)

MOL for CFc000042077 (9-hydroxyoctadecanoic acid)

3D MOL for CFc000042077 (9-hydroxyoctadecanoic acid)

3D SDF for CFc000042077 (9-hydroxyoctadecanoic acid)

3D-SDF for CFc000042077 (9-hydroxyoctadecanoic acid)

PDB for CFc000042077 (9-hydroxyoctadecanoic acid)

3D PDB for CFc000042077 (9-hydroxyoctadecanoic acid)

SMILES for CFc000042077 (9-hydroxyoctadecanoic acid)

INCHI for CFc000042077 (9-hydroxyoctadecanoic acid)

Structure for CFc000042077 (9-hydroxyoctadecanoic acid)

3D Structure for CFc000042077 (9-hydroxyoctadecanoic acid)