ChemFOnt: Showing chemical card for 10,20-Dihydroxyeicosanoic acid (CFc000013101)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:23 UTC

Chemfont ID

CFc000013101

Molecule Identification

Common Name

10,20-Dihydroxyeicosanoic acid

Definition

10,20-Dihydroxyeicosanoic acid is found in fruits. 10,20-Dihydroxyeicosanoic acid is isolated from the leaf cutin of Limonia acidissima (wood apple

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10,20-Dihydroxyeicosanoate	Generator
10,20-Dihydroxyicosanoate	HMDB

Chemical Formula

C₂₀H₄₀O₄

Average Molecular Weight

344.5292

Monoisotopic Molecular Weight

344.292659768

IUPAC Name

10,20-dihydroxyicosanoic acid

Traditional Name

10,20-dihydroxyicosanoic acid

CAS Registry Number

120727-26-6

SMILES

OCCCCCCCCCCC(O)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H40O4/c21-18-14-10-6-2-1-3-7-11-15-19(22)16-12-8-4-5-9-13-17-20(23)24/h19,21-22H,1-18H2,(H,23,24)

InChI Key

RIIQXYZWFWMFSB-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
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031923)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031923)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031923)

Source

Endogenous

Endogenous (HMDB: HMDB0031923)

Plant

Plant (HMDB: HMDB0031923)

Animal

Animal (HMDB: HMDB0031923)

Exogenous

Food

Food (HMDB: HMDB0031923)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031923)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031923)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031923)

Lipid metabolism pathway (HMDB: HMDB0031923)

Cellular process

Cell signaling (HMDB: HMDB0031923)

Biochemical process

Lipid transport (HMDB: HMDB0031923)

Role

Biological role

Energy source (HMDB: HMDB0031923)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031923)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0048 g/L	ALOGPS
logP	6.06	ALOGPS
logP	5.21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.2	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	19	ChemAxon
Refractivity	99.09 m³·mol⁻¹	ChemAxon
Polarizability	44.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031923

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008611

KNApSAcK ID

C00056634

Chemspider ID

35013414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14259007

PDB ID

Not Available

ChEBI ID

172568

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 10,20-Dihydroxyeicosanoic acid (CFc000013101)

MOL for CFc000013101 (10,20-Dihydroxyeicosanoic acid)

3D MOL for CFc000013101 (10,20-Dihydroxyeicosanoic acid)

3D SDF for CFc000013101 (10,20-Dihydroxyeicosanoic acid)

3D-SDF for CFc000013101 (10,20-Dihydroxyeicosanoic acid)

PDB for CFc000013101 (10,20-Dihydroxyeicosanoic acid)

3D PDB for CFc000013101 (10,20-Dihydroxyeicosanoic acid)

SMILES for CFc000013101 (10,20-Dihydroxyeicosanoic acid)

INCHI for CFc000013101 (10,20-Dihydroxyeicosanoic acid)

Structure for CFc000013101 (10,20-Dihydroxyeicosanoic acid)

3D Structure for CFc000013101 (10,20-Dihydroxyeicosanoic acid)