ChemFOnt: Showing chemical card for (R)-2-Hydroxysterculic acid (CFc000012262)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:16 UTC

Chemfont ID

CFc000012262

Molecule Identification

Common Name

(R)-2-Hydroxysterculic acid

Definition

(R)-2-Hydroxysterculic acid is found in nuts. (R)-2-Hydroxysterculic acid is a constituent of seed oils of Pachira aquatica (Malabar chestnut)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-2-Hydroxysterculate	Generator
2-Hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoate;	HMDB

Chemical Formula

C₁₉H₃₄O₃

Average Molecular Weight

310.4715

Monoisotopic Molecular Weight

310.250794954

IUPAC Name

2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

Traditional Name

2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

CAS Registry Number

14602-38-1

SMILES

CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1

InChI Identifier

InChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22)

InChI Key

NIMPMJIXSJYVEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Fatty alcohol
Medium-chain fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Biological location

Cellular substructure

Biofluid or Excreta

Urine (HMDB: HMDB0031060)

Route of exposure

Ingestion (HMDB: HMDB0031060)

Endogenous (HMDB: HMDB0031060)

Plant (HMDB: HMDB0031060)

Animal (HMDB: HMDB0031060)

Food (HMDB: HMDB0031060)

Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0031060)

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031060)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031060)

Lipid metabolism pathway (HMDB: HMDB0031060)

Cellular process

Cell signaling (HMDB: HMDB0031060)

Biochemical process

Lipid transport (HMDB: HMDB0031060)

Biological role

Energy source (HMDB: HMDB0031060)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant (HMDB: HMDB0031060)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0054 g/L	ALOGPS
logP	5.46	ALOGPS
logP	5.49	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-3.8	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	15	ChemAxon
Refractivity	91.06 m³·mol⁻¹	ChemAxon
Polarizability	39.51 Å³	ChemAxon
Number of Rings	1	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

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available