ContaminantDB: Nonadeca-10(Z)-enoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:54:36 UTC

Update Date

2016-11-09 01:17:35 UTC

Accession Number

CHEM022807

Identification

Common Name

Nonadeca-10(Z)-enoic acid

Class

Small Molecule

Description

The (Z)-stereoisomer of 10-nonadecenoic acid.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10Z-Nonadecenoate	Generator
10(Z)-Nonadecenoate	HMDB
10(Z)-Nonadecenoic acid	HMDB
(10Z)-10-Nonadecenoic acid	HMDB
(Z)-10-Nonadecenoic acid	HMDB
cis-10-Nonadecenoic acid	HMDB
Nonadeca-10(Z)-enoic acid	HMDB
10-Nonadecenoic acid (19:1n9)	HMDB
10-Nonadecenoate (19:1n9)	HMDB
FA(19:1(10Z))	HMDB
10-Nonadecenoic acid	HMDB
10-Nonadecenoate	HMDB
Nonadeca-10(Z)-enoate	Generator

Chemical Formula

C₁₉H₃₆O₂

Average Molecular Mass

296.488 g/mol

Monoisotopic Mass

296.272 g/mol

CAS Registry Number

67228-95-9

IUPAC Name

(10Z)-nonadec-10-enoic acid

Traditional Name

(10Z)-nonadec-10-enoic acid

SMILES

CCCCCCCC\C=C/CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-

InChI Key

BBOWBNGUEWHNQZ-KTKRTIGZSA-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
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

10-nonadecenoic acid (CHEBI:83051 )
Unsaturated fatty acids (LMFA01030362 )

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	7.6e-05 g/L	ALOGPS
logP	8.06	ALOGPS
logP	7.23	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	5.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	92 m³·mol⁻¹	ChemAxon
Polarizability	39.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0f6x-9540000000-1eb933452e99246ec90e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-9551000000-c1badd35ef765a8f70d6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-0002-0090000000-2967752d5d1d14615cc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0090000000-8cbfa0bf13b0b55d94b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ug1-3590000000-a754ed1c1b5d25a0e297	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9840000000-4822205f2b7bae6724c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-cfa5c2e05e2814d485d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-1090000000-d5cb943ae3d65bb14a7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9240000000-e9599a8c1e5f1ae2f9ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-2190000000-64aeb7b6c2b3d2d6b090	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6s-9650000000-8a9166404c0b82d9f5a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-ac3ab5fc8abdd23adfab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-e99ebb24cd572d390238	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-1090000000-f28d1258598b5e893dde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9120000000-526daf3f27ff45558250	Spectrum