Livestock Metabolome Database: Showing metabocard for 9E, 11E-Octadecadienoic acid (LMDB01000)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-08-06 05:38:51 UTC

Update Date

2016-08-06 20:10:46 UTC

Lmdb

LMDB01000

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9E, 11E-Octadecadienoic acid

Description

Bovinic acid, also known as rumenic acid or rumenate, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on Bovinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(9Z,11E)-Octadecadienoic acid	ChEBI
(Z,e)-Octadeca-9,11-dienoic acid	ChEBI
9(Z),11(e)-Octadecadienoic acid	ChEBI
9,11-cis,trans-Octadecanoic acid	ChEBI
9-cis-11-trans-Linoleic acid	ChEBI
C18:2, N-7,9 trans,cis	ChEBI
cis-9,trans-11 Conjugated linoleic acid	ChEBI
cis-9,trans-11-CLA	ChEBI
Rumenic acid	ChEBI
9-cis,11-trans-Octadecadienoate	Kegg
(9Z,11E)-Octadecadienoate	Generator
(Z,e)-Octadeca-9,11-dienoate	Generator
9(Z),11(e)-Octadecadienoate	Generator
9,11-cis,trans-Octadecanoate	Generator
9-cis-11-trans-Linoleate	Generator
cis-9,trans-11 Conjugated linoleate	Generator
Rumenate	Generator
9-cis,11-trans-Octadecadienoic acid	Generator
Bovinate	Generator
(9Z,11E)-Conjugated linoleic acid	HMDB
(9Z,11E)-Octadeca-9,11-dienoate	HMDB
(9Z,11E)-Octadeca-9,11-dienoic acid	HMDB
9-cis,11-trans-Octadecadienoic acid solution	HMDB
9Z,11E-CLA	HMDB
9Z,11E-Octadecadienoate	HMDB
9Z,11E-Octadecadienoic acid	HMDB
cis-9, trans-11-Octadecadienoate	HMDB
cis-9, trans-11-Octadecadienoic acid	HMDB
Conjugated (9Z,11E)-linoleic acid solution	HMDB
(9Z,11E)-9,11-Octadecadienoic acid	HMDB
9,11-Linoleic acid	HMDB
9,11-Linoleic acid, (Z,e)-isomer	HMDB
cis-9-trans-11-Octadecadienoic acid	HMDB
9,11-Isolinoleic acid	HMDB
9,11-Octadecadienoic acid	HMDB
9-cis-11-trans-Octadecadienoic acid	HMDB
Octadeca-9,11-dienoic acid	HMDB
9,11-Octadecadienoate	HMDB
c9t11 CLA	HMDB
9-cis,11-trans-Linoleic acid	HMDB
FA(18:2(9Z,11E))	HMDB
cis-9,trans-11-Octadecadienoic acid	HMDB
trans-11-cis-9-Octadecadienoic acid	HMDB
Bovinic acid	HMDB

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Weight

280.4455

Monoisotopic Molecular Weight

280.240230268

IUPAC Name

(9Z,11E)-octadeca-9,11-dienoic acid

Traditional Name

cis-9,trans-11-CLA

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C\C=C\CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+

InChI Key

JBYXPOFIGCOSSB-XBLVEGMJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
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

octadeca-9,11-dienoic acid (CHEBI:32798 )
Polyunsaturated fatty acids (C04056 )
Unsaturated fatty acids (LMFA01030118 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.11	ALOGPS
logP	6.42	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.99	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	14	ChemAxon
Refractivity	88.52 m³·mol⁻¹	ChemAxon
Polarizability	36.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9550000000-f91f775c11691e572339	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9531000000-ff0f0a6283e777000b03	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004i-0090000000-e92f42e010cf8de7d842	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-004i-0090000000-b39dc5a43bb0b5730a2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-004i-0090000000-5eb9e4ae49ad1fb539cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-004i-0091010000-52cb4af6370469644ffa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-004i-0090000000-e92f42e010cf8de7d842	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-004i-0090000000-b39dc5a43bb0b5730a2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-004i-0090000000-5eb9e4ae49ad1fb539cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-e92f42e010cf8de7d842	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-5eb9e4ae49ad1fb539cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0090000000-b39dc5a43bb0b5730a2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-f1e9e4b543f7d4f48bf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ti-0090000000-665523c6142ff4e39c96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9230000000-b43315d97b9995f922a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-03fd7d53d39127d02766	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1090000000-c03baa3d5c1c48e8c45c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9310000000-07f427d77d98dab09f40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-f2c6c9de24118516f0db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022j-5690000000-f4c090f44fe34f660b19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9830000000-42ee75da80e6ee682b90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01qa-5590000000-6740409ad0ee9d0c387c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-9510000000-78bd3b0ecfca1dab2bac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apm-9000000000-98f6af2debd76c0c3c6e	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Milk

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	Park, Y. W; Juáre...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Ovine	Park, Y. W; Juáre...	details