ChemFOnt: Showing chemical card for (E)-10-Oxo-8-decenoic acid (CFc000021750)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:40 UTC

Chemfont ID

CFc000021750

Molecule Identification

Common Name

(E)-10-Oxo-8-decenoic acid

Definition

(E)-10-Oxo-8-decenoic acid is found in mushrooms. (E)-10-Oxo-8-decenoic acid is a constituent of the mushroom Agaricus bisporus (button mushroom).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-10-oxo-8-Decenoate	Generator
10-oxo-8E-Decenoic acid	HMDB
10-oxo-trans-8-Decenoic acid	MeSH, HMDB
10-oxo-8-Decenoic acid	MeSH, HMDB

Chemical Formula

C₁₀H₁₆O₃

Average Molecular Weight

184.2322

Monoisotopic Molecular Weight

184.109944378

IUPAC Name

(8E)-10-oxodec-8-enoic acid

Traditional Name

(8E)-10-oxodec-8-enoic acid

CAS Registry Number

69152-89-2

SMILES

OC(=O)CCCCCC\C=C\C=O

InChI Identifier

InChI=1S/C10H16O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,9H,1-4,6,8H2,(H,12,13)/b7-5+

InChI Key

YUAQBOMIASXPQW-FNORWQNLSA-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
Unsaturated fatty acid
Straight chain fatty acid
Enal
Alpha,beta-unsaturated aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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: HMDB0040883)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040883)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040883)

Source

Endogenous

Endogenous (HMDB: HMDB0040883)

Plant

Plant (HMDB: HMDB0040883)

Animal

Animal (HMDB: HMDB0040883)

Exogenous

Food

Food (HMDB: HMDB0040883)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0040883)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040883)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040883)

Lipid metabolism pathway (HMDB: HMDB0040883)

Biochemical process

Lipid transport (HMDB: HMDB0040883)

Role

Biological role

Energy source (HMDB: HMDB0040883)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040883)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.11	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	51.31 m³·mol⁻¹	ChemAxon
Polarizability	21.05 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

HMDB0040883

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020719

KNApSAcK ID

C00000396

Chemspider ID

13402333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12431569

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E)-10-Oxo-8-decenoic acid (CFc000021750)

MOL for CFc000021750 ((E)-10-Oxo-8-decenoic acid)

3D MOL for CFc000021750 ((E)-10-Oxo-8-decenoic acid)

3D SDF for CFc000021750 ((E)-10-Oxo-8-decenoic acid)

3D-SDF for CFc000021750 ((E)-10-Oxo-8-decenoic acid)

PDB for CFc000021750 ((E)-10-Oxo-8-decenoic acid)

3D PDB for CFc000021750 ((E)-10-Oxo-8-decenoic acid)

SMILES for CFc000021750 ((E)-10-Oxo-8-decenoic acid)

INCHI for CFc000021750 ((E)-10-Oxo-8-decenoic acid)

Structure for CFc000021750 ((E)-10-Oxo-8-decenoic acid)

3D Structure for CFc000021750 ((E)-10-Oxo-8-decenoic acid)