ChemFOnt: Showing chemical card for (S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid (CFc000019892)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:02 UTC

Chemfont ID

CFc000019892

Molecule Identification

Common Name

(S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid

Definition

(S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid is found in nuts. (S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid is isolated from Coula edulis.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-17-Hydroxy-9,11,13,15-octadecatetraynoate	Generator
Minquartynoic acid	HMDB
17-Hydroxyoctadeca-9,11,13,15-tetraynoate	Generator

Chemical Formula

C₁₈H₂₀O₃

Average Molecular Weight

284.3496

Monoisotopic Molecular Weight

284.141244506

IUPAC Name

17-hydroxyoctadeca-9,11,13,15-tetraynoic acid

Traditional Name

17-hydroxyoctadeca-9,11,13,15-tetraynoic acid

CAS Registry Number

123154-43-8

SMILES

CC(O)C#CC#CC#CC#CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H20O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)

InChI Key

MTWGWIOCIREVRF-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
Unsaturated 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

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0038995)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038995)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038995)

Source

Endogenous

Endogenous (HMDB: HMDB0038995)

Plant

Plant (HMDB: HMDB0038995)

Animal

Animal (HMDB: HMDB0038995)

Exogenous

Food

Food (HMDB: HMDB0038995)

Nut

Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0038995)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038995)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038995)

Lipid metabolism pathway (HMDB: HMDB0038995)

Cellular process

Cell signaling (HMDB: HMDB0038995)

Biochemical process

Lipid transport (HMDB: HMDB0038995)

Role

Biological role

Energy source (HMDB: HMDB0038995)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038995)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.2	ALOGPS
logP	4.18	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-3.6	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	12	ChemAxon
Refractivity	85.32 m³·mol⁻¹	ChemAxon
Polarizability	34.75 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

HMDB0038995

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018483

KNApSAcK ID

C00046157

Chemspider ID

4059

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4204

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid (CFc000019892)

MOL for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)

3D MOL for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)

3D SDF for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)

3D-SDF for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)

PDB for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)

3D PDB for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)

SMILES for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)

INCHI for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)

Structure for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)

3D Structure for CFc000019892 ((S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid)