Showing Compound Elaidic acid (FDB002951)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:35 UTC

Update date

2019-11-26 02:58:13 UTC

Primary ID

FDB002951

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Elaidic acid

Description

Elaidic acid, also known as elaidinsaure or trans-elaidate, 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. Based on a literature review a significant number of articles have been published on Elaidic acid.

CAS Number

112-79-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(9E)-Octadecenoic acid	ChEBI
(e)-Oleic acid	ChEBI
9-OCTADECENOIC ACID	ChEBI
9-trans-Octadecenoic acid	ChEBI
Acide elaidique	ChEBI
D9-trans-Octadecenoic acid	ChEBI
Elaidinsaure	ChEBI
Elaidinsaeure	ChEBI
trans-9-Octadecenoic acid	ChEBI
trans-D9-Octadecenoic acid	ChEBI
trans-Delta(9)-Octadecenoic acid	ChEBI
trans-Elaidic acid	ChEBI
trans-Oleic acid	ChEBI
(9E)-Octadecenoate	Generator
(e)-Oleate	Generator
9-OCTADECENOate	Generator
9-trans-Octadecenoate	Generator
D9-trans-Octadecenoate	Generator
trans-9-Octadecenoate	Generator
trans-D9-Octadecenoate	Generator
trans-delta(9)-Octadecenoate	Generator
trans-Δ(9)-octadecenoate	Generator
trans-Δ(9)-octadecenoic acid	Generator
trans-Elaidate	Generator
trans-Oleate	Generator
Elaidate	Generator
FA(18:1(9E))	HMDB
9-Elaidate	HMDB
18:1 N-9	HMDB
C18:1 N-9	HMDB
Octadec-9-enoic acid	HMDB
Octadec-9-enoate	HMDB
9,10-Octadecenoate	HMDB
9,10-Octadecenoic acid	HMDB
Acid, 9-octadecenoic	HMDB
9 Octadecenoic acid	HMDB
(9E)-9-Octadecenoic acid	HMDB
(e)-9-Octadecenoic acid	HMDB
9-trans-Oleic acid	HMDB
Elaidinic acid	HMDB
delta9-trans-Octadecenoic acid	HMDB
trans-delta9-Octadecenoic acid	HMDB
trans-Δ9-octadecenoic acid	HMDB
Δ9-trans-octadecenoic acid	HMDB
Elaidic acid	KEGG
(9e)-Octadecenoate	Generator
(e)-9-octadecenoic acid	biospider
(E)-Oleic acid	manual
9-Octadecenoic acid, (E)-	biospider
9-trans-octadecenoic acid	biospider
trans-9-octadecenoic acid	biospider
Trans-elaidic acid	biospider
trans-Octadec-9-enoic acid	biospider
trans-δ(9)-octadecenoate	Generator
trans-δ(9)-octadecenoic acid	Generator

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	7.68	ALOGPS
logP	6.78	ChemAxon
logS	-6.4	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	15	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.64 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

C18H34O2

IUPAC name

(9E)-octadec-9-enoic acid

InChI Identifier

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

InChI Key

ZQPPMHVWECSIRJ-MDZDMXLPSA-N

Isomeric SMILES

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

Average Molecular Weight

282.4614

Monoisotopic Molecular Weight

282.255880332

Classification

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

octadec-9-enoic acid (CHEBI:27997 )
Unsaturated fatty acids (C01712 )
Monounsaturated fatty acids (C01712 )
Unsaturated fatty acids (LMFA01030073 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Tissue and substructures:

Adipose tissue

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Cell:

Fibroblast

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Foods

Dairy products

Meats:

Red meat

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 76.54%; H 12.13%; O 11.33%	DFC
Melting Point	Mp 45-45.5°	DFC
Boiling Point	Bp0.8 180-185°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	-1
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-052f-9100000000-350dc6d7ac541a3c5b67	2014-09-20	View Spectrum
GC-MS	Elaidic acid, 1 TMS, GC-MS Spectrum	splash10-00nb-5900000000-3ba79fbe1b1b3b18c0ff	Spectrum
GC-MS	Elaidic acid, non-derivatized, GC-MS Spectrum	splash10-00nb-5900000000-3ba79fbe1b1b3b18c0ff	Spectrum
GC-MS	Elaidic acid, non-derivatized, GC-MS Spectrum	splash10-00mk-3900000000-26468e9cc1331164ac25	Spectrum
Predicted GC-MS	Elaidic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f6x-9640000000-29b5681d79890854ef2b	Spectrum
Predicted GC-MS	Elaidic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fe0-9431000000-1879934642ac672cb401	Spectrum
Predicted GC-MS	Elaidic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Elaidic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001m-9570000000-3794dff1c5c1baa2e7a1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-4690000000-393df6433d9c0c1e4357	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-07vi-9660000000-38c5c2044b6ae347c0b7	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0090000000-755e8d1537818580a2fd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-4690000000-ca39c5846217fe093227	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9830000000-fcb2923d448d11c54559	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-e809fd7222cf63431b77	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-1090000000-9c340e3d19cbe7013ccd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9230000000-6e517cda629fcd4df07d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-8b8562cadde7e7a8ba4f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-1090000000-827ccf4b0fb321cd543d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9220000000-1a90bd2c4041fc8d39eb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-3290000000-e57551fac255cafaf4fd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067j-9410000000-40bef334a898843c3baf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9000000000-96ff3dec9c358c726e35	2021-09-22	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

27997

Phenol-Explorer ID

Not Available

DrugBank ID

DB04224

HMDB ID

HMDB00573

CRC / DFC (Dictionary of Food Compounds) ID

BGT64-L:CPM55-W

EAFUS ID

Not Available

Dr. Duke ID

ELAIDIC-ACID

BIGG ID

38213

KNApSAcK ID

Not Available

HET ID

OLA

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Elaidic acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
Anti-inflammatory	35472	An agent that reduces inflammation, playing a biological role in suppressing immune responses and therapeutic applications in managing pain, swelling, and redness. Key medical uses include treating arthritis, allergies, and autoimmune disorders, as well as relieving symptoms of conditions such as asthma and dermatitis.	DUKE
Anti leukotriene-D4	35222	An agent that blocks the action of leukotriene D4, reducing inflammation and bronchoconstriction. Therapeutically, it's used to treat asthma, allergic rhinitis, and other respiratory disorders by inhibiting leukotriene-mediated responses, providing relief from symptoms such as wheezing, coughing, and shortness of breath.	DUKE