Showing Compound 10E,12Z-Octadecadienoic acid (FDB023610)

Record Information

Version

1.0

Creation date

2011-09-21 00:32:22 UTC

Update date

2019-11-26 03:21:09 UTC

Primary ID

FDB023610

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

10E,12Z-Octadecadienoic acid

Description

Conjugated linoleic acid (CLA) is a collective term for a mixture of positional and geometric isomers of linoleic acid (18:2) in which the two double bonds are conjugated. CLA has been suggested to have effects on human health, including effects on body composition, blood lipids, liver metabolism, insulin sensitivity and immune function, with mixed results. Some reported data suggest that the effects of the substance may be isomer dependent and that cis-9,trans-11 and trans-10,cis-12 conjugated linoleic acids have opposing effects, the later (trans-10,cis-12 CLA) having a relative detrimental effect on blood lipids. (PMID 16477173) [HMDB]

CAS Number

2420-56-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(10E,12Z)-10,12-Octadecadienoate	hmdb
(10E,12Z)-10,12-Octadecadienoic acid	hmdb
(9E,11E)-9,11-Octadecadienoate	Generator
(9E,11E)-9,11-Octadecadienoic acid	ChEBI
(9E,11E)-Octadecadienoate	Generator
(9E,11E)-Octadecadienoic acid	HMDB
(e,e)-9,11-Octadecadienoate	Generator
(e,e)-9,11-Octadecadienoic acid	ChEBI
(e,e)-Isolinoleate	Generator
(e,e)-Isolinoleic acid	ChEBI

Showing 1 to 10 of 56 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
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	37.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H32O2

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

280.4455

Monoisotopic Molecular Weight

280.240230268

Classification

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

Unsaturated fatty acids (LMFA01030119 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	9E,11E-Octadecadienoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9550000000-f91f775c11691e572339	Spectrum
Predicted GC-MS	9E,11E-Octadecadienoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-9531000000-ff0f0a6283e777000b03	Spectrum
Predicted GC-MS	9E,11E-Octadecadienoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-004i-0090000000-d3517fc9c425686f3f47	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004i-0090000000-dfad2b4819a8e09aeb74	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004i-0093020000-3713e3e16e9fc8ff9d4e	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-004i-0090000000-1ab95baf25a47f7edbbe	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-004i-0091000000-88b67552039f5c14c7ea	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-004i-0090000000-d3517fc9c425686f3f47	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-004i-0090000000-dfad2b4819a8e09aeb74	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-004i-0090000000-1ab95baf25a47f7edbbe	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-d3517fc9c425686f3f47	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-dfad2b4819a8e09aeb74	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0090000000-1ab95baf25a47f7edbbe	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-f2c6c9de24118516f0db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022j-5690000000-f4c090f44fe34f660b19	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9830000000-42ee75da80e6ee682b90	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-f1e9e4b543f7d4f48bf8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ti-0090000000-665523c6142ff4e39c96	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9230000000-b43315d97b9995f922a3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01qa-5590000000-6740409ad0ee9d0c387c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-9510000000-78bd3b0ecfca1dab2bac	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apm-9000000000-98f6af2debd76c0c3c6e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-03fd7d53d39127d02766	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1090000000-c03baa3d5c1c48e8c45c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9310000000-07f427d77d98dab09f40	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4508489

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5351472

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB05048

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 10E,12Z-Octadecadienoic acid (FDB023610)

Structure for FDB023610 (10E,12Z-Octadecadienoic acid)