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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 04:36:38 UTC

Update Date

2016-11-09 01:21:03 UTC

Accession Number

CHEM034025

Identification

Common Name

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

Class

Small Molecule

Description

(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).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical 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 Mass

184.232 g/mol

Monoisotopic Mass

184.110 g/mol

CAS Registry Number

69152-89-2

IUPAC Name

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

Traditional Name

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-015c-9300000000-9ba1d9d238ebbb349016	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01dr-8900000000-52cb2210412a945d39d8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-5636c7fa97e43c71da88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-3900000000-0a0b93a683a693696437	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-4fa24d0119a991ea6117	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-be0ea94924eba4b8b4ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05o9-0900000000-d2e008d57f8bfdec636b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-0098d374b89fa6bd70f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00o1-9800000000-fde2d602d29d39eb8186	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05o0-9100000000-bdfb2b9106e53a164d2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0693-9000000000-dcee5609ed5c0664d637	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-2e93d1c5703e7f81c0db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0le9-1900000000-e26c2f41727dca1e719a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9200000000-8ee8de87558c58f3fe32	Spectrum