ChemFOnt: Showing chemical card for (E)-8-Hydroxy-2-octene-4,6-diynoic acid (CFc000012701)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:51 UTC

Chemfont ID

CFc000012701

Molecule Identification

Common Name

(E)-8-Hydroxy-2-octene-4,6-diynoic acid

Definition

(E)-8-Hydroxy-2-octene-4,6-diynoic acid is found in mushrooms. (E)-8-Hydroxy-2-octene-4,6-diynoic acid is a metabolite of Camarophyllus virgineus (snowy wax cap

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-8-Hydroxy-2-octene-4,6-diynoate	Generator
(2Z)-8-Hydroxyoct-2-en-4,6-diynoate	HMDB

Chemical Formula

C₈H₆O₃

Average Molecular Weight

150.1314

Monoisotopic Molecular Weight

150.031694058

IUPAC Name

(2Z)-8-hydroxyoct-2-en-4,6-diynoic acid

Traditional Name

(2Z)-8-hydroxyoct-2-en-4,6-diynoic acid

CAS Registry Number

65367-65-9

SMILES

OCC#CC#C\C=C/C(O)=O

InChI Identifier

InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6-8(10)11/h4,6,9H,7H2,(H,10,11)/b6-4-

InChI Key

GKFXZHLOGJDYKO-XQRVVYSFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Straight chain fatty acid
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: HMDB0031515)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031515)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031515)

Source

Endogenous

Endogenous (HMDB: HMDB0031515)

Plant

Plant (HMDB: HMDB0031515)

Animal

Animal (HMDB: HMDB0031515)

Exogenous

Food

Food (HMDB: HMDB0031515)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0031515)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031515)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031515)

Lipid metabolism pathway (HMDB: HMDB0031515)

Biochemical process

Lipid transport (HMDB: HMDB0031515)

Role

Biological role

Energy source (HMDB: HMDB0031515)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.59	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-3.9	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	4	ChemAxon
Refractivity	41.87 m³·mol⁻¹	ChemAxon
Polarizability	14.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031515

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008109

KNApSAcK ID

Not Available

Chemspider ID

30776905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751174

PDB ID

Not Available

ChEBI ID

168113

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E)-8-Hydroxy-2-octene-4,6-diynoic acid (CFc000012701)

MOL for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)

3D MOL for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)

3D SDF for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)

3D-SDF for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)

PDB for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)

3D PDB for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)

SMILES for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)

INCHI for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)

Structure for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)

3D Structure for CFc000012701 ((E)-8-Hydroxy-2-octene-4,6-diynoic acid)