ChemFOnt: Showing chemical card for Dihydroxystearic acid (CFc000281800)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:33 UTC

Chemfont ID

CFc000281800

Molecule Identification

Common Name

Dihydroxystearic acid

Definition

Dihydroxystearic acid, also known as dihydroxystearate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Dihydroxystearic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Dihydroxystearic acid can be found in peanut, which makes dihydroxystearic acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Dihydroxyoctadecanoate	Generator
Dihydroxystearate	Generator

Chemical Formula

C₁₈H₃₆O₄

Average Molecular Weight

316.482

Monoisotopic Molecular Weight

316.261359639

IUPAC Name

2,2-dihydroxyoctadecanoic acid

Traditional Name

2,2-dihydroxyoctadecanoic acid

CAS Registry Number

None

SMILES

CCCCCCCCCCCCCCCCC(O)(O)C(O)=O

InChI Identifier

InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20/h21-22H,2-16H2,1H3,(H,19,20)

InChI Key

SXNBVULTHKFMNO-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
Hydroxy acid
Alpha-hydroxy acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carbonyl hydrate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302284)

Food

Nut

Peanut (FooDB: FOOD00016)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	5.64	ALOGPS
logP	6.01	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	89.43 m³·mol⁻¹	ChemAxon
Polarizability	40.15 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

HMDB0302284

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004024

KNApSAcK ID

Not Available

Chemspider ID

10820489

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dihydroxystearic acid (CFc000281800)

MOL for CFc000281800 (Dihydroxystearic acid)

3D MOL for CFc000281800 (Dihydroxystearic acid)

3D SDF for CFc000281800 (Dihydroxystearic acid)

3D-SDF for CFc000281800 (Dihydroxystearic acid)

PDB for CFc000281800 (Dihydroxystearic acid)

3D PDB for CFc000281800 (Dihydroxystearic acid)

SMILES for CFc000281800 (Dihydroxystearic acid)

INCHI for CFc000281800 (Dihydroxystearic acid)

Structure for CFc000281800 (Dihydroxystearic acid)

3D Structure for CFc000281800 (Dihydroxystearic acid)