ChemFOnt: Showing chemical card for 9,10,13-Trihydroxystearic acid (CFc000012139)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:07 UTC

Chemfont ID

CFc000012139

Molecule Identification

Common Name

9,10,13-Trihydroxystearic acid

Definition

9,10,13-Trihydroxystearic acid is a constituent of Phaseolus vulgaris (kidney bean) roots

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9,10,13-Trihydroxystearate	Generator
9,10,13-Trihydroxy-octadecanoate	HMDB

Chemical Formula

C₁₈H₃₆O₅

Average Molecular Weight

332.4754

Monoisotopic Molecular Weight

332.256274262

IUPAC Name

9,10,13-trihydroxyoctadecanoic acid

Traditional Name

9,10,13-trihydroxyoctadecanoic acid

CAS Registry Number

50439-74-2

SMILES

CCCCCC(O)CCC(O)C(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)

InChI Key

CDWBHGXGXFTKRD-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
Polyol
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0030935)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030935)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030935)

Source

Endogenous

Endogenous (HMDB: HMDB0030935)

Plant

Fabaceae (HMDB: HMDB0030935)

Animal

Animal (HMDB: HMDB0030935)

Exogenous

Food

Food (HMDB: HMDB0030935)

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Exogenous (HMDB: HMDB0030935)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030935)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030935)

Lipid metabolism pathway (HMDB: HMDB0030935)

Cellular process

Cell signaling (HMDB: HMDB0030935)

Biochemical process

Lipid transport (HMDB: HMDB0030935)

Role

Biological role

Energy source (HMDB: HMDB0030935)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030935)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	3.72	ALOGPS
logP	3.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	90.99 m³·mol⁻¹	ChemAxon
Polarizability	40.68 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

HMDB0030935

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002904

KNApSAcK ID

C00058123

Chemspider ID

24022689

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 9,10,13-Trihydroxystearic acid (CFc000012139)

MOL for CFc000012139 (9,10,13-Trihydroxystearic acid)

3D MOL for CFc000012139 (9,10,13-Trihydroxystearic acid)

3D SDF for CFc000012139 (9,10,13-Trihydroxystearic acid)

3D-SDF for CFc000012139 (9,10,13-Trihydroxystearic acid)

PDB for CFc000012139 (9,10,13-Trihydroxystearic acid)

3D PDB for CFc000012139 (9,10,13-Trihydroxystearic acid)

SMILES for CFc000012139 (9,10,13-Trihydroxystearic acid)

INCHI for CFc000012139 (9,10,13-Trihydroxystearic acid)

Structure for CFc000012139 (9,10,13-Trihydroxystearic acid)

3D Structure for CFc000012139 (9,10,13-Trihydroxystearic acid)