Livestock Metabolome Database: Showing metabocard for Elaidic acid (LMDB00182)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:44:09 UTC

Update Date

2016-08-01 19:10:44 UTC

Lmdb

LMDB00182

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elaidic acid

Description

Oleic acid, also known as oleate or 18:1 N-9, 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. Oleic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Oleic acid is a potentially toxic compound.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(9Z)-Octadecenoic acid	ChEBI
(Z)-Octadec-9-enoic acid	ChEBI
18:1 N-9	ChEBI
18:1DElta9cis	ChEBI
C18:1 N-9	ChEBI
cis-9-Octadecenoic acid	ChEBI
cis-Delta(9)-Octadecenoic acid	ChEBI
cis-Oleic acid	ChEBI
FA 18:1	ChEBI
Octadec-9-enoic acid	ChEBI
Oelsaeure	ChEBI
Oleate	ChEBI
(9Z)-Octadecenoate	Generator
(Z)-Octadec-9-enoate	Generator
cis-9-Octadecenoate	Generator
cis-delta(9)-Octadecenoate	Generator
cis-Δ(9)-octadecenoate	Generator
cis-Δ(9)-octadecenoic acid	Generator
cis-Oleate	Generator
Octadec-9-enoate	Generator
(9Z)-9-Octadecenoate	HMDB
(9Z)-9-Octadecenoic acid	HMDB
(Z)-9-Octadecanoate	HMDB
(Z)-9-Octadecanoic acid	HMDB
9,10-Octadecenoate	HMDB
9,10-Octadecenoic acid	HMDB
9-(Z)-Octadecenoate	HMDB
9-(Z)-Octadecenoic acid	HMDB
9-Octadecenoate	HMDB
9-Octadecenoic acid	HMDB
Century CD fatty acid	HMDB
cis-Octadec-9-enoate	HMDB
cis-Octadec-9-enoic acid	HMDB
Distoline	HMDB
Emersol 210	HMDB
Emersol 211	HMDB
Emersol 213	HMDB
Emersol 220 white oleate	HMDB
Emersol 220 white oleic acid	HMDB
Emersol 221 low titer white oleate	HMDB
Emersol 221 low titer white oleic acid	HMDB
Emersol 233LL	HMDB
Emersol 6321	HMDB
Emersol 6333 NF	HMDB
Emersol 7021	HMDB
Glycon ro	HMDB
Glycon wo	HMDB
Groco 2	HMDB
Groco 4	HMDB
Groco 5l	HMDB
Groco 6	HMDB
Industrene 104	HMDB
Industrene 105	HMDB
Industrene 205	HMDB
Industrene 206	HMDB
L'acide oleique	HMDB
Metaupon	HMDB
Oelsauere	HMDB
Oleic acid extra pure	HMDB
Oleinate	HMDB
Oleinic acid	HMDB
Pamolyn	HMDB
Pamolyn 100	HMDB
Pamolyn 100 FG	HMDB
Pamolyn 100 FGK	HMDB
Pamolyn 125	HMDB
Priolene 6900	HMDB
Red oil	HMDB
Tego-oleic 130	HMDB
Vopcolene 27	HMDB
Wecoline oo	HMDB
Z-9-Octadecenoate	HMDB
Z-9-Octadecenoic acid	HMDB
Acid, 9-octadecenoic	HMDB
Acid, oleic	HMDB
9 Octadecenoic acid	HMDB
Acid, cis-9-octadecenoic	HMDB
cis 9 Octadecenoic acid	HMDB
FA(18:1(9Z))	HMDB
FA(18:1n9)	HMDB

Chemical Formula

C₁₈H₃₄O₂

Average Molecular Weight

282.4614

Monoisotopic Molecular Weight

282.255880332

IUPAC Name

(9Z)-octadec-9-enoic acid

Traditional Name

oleic acid

CAS Registry Number

112-79-8

SMILES

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

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

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

octadec-9-enoic acid (CHEBI:16196 )
Unsaturated fatty acids (C00712 )
Monounsaturated fatty acids (C00712 )
Unsaturated fatty acids (LMFA01030002 )

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	7.68	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	37.09 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)	splash10-00vi-9500000000-cdb5366d3ece43c3e166	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-00nb-5900000000-fc03835c9c8fddb27970	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9100000000-7618883a87bd14687fd5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00vi-9500000000-cdb5366d3ece43c3e166	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00nb-5900000000-fc03835c9c8fddb27970	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-9640000000-29b5681d79890854ef2b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fe0-9431000000-1879934642ac672cb401	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 (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00ls-4790000000-d753b2905852ca2a8cbd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0apm-9100000000-8d5c8ecf0c7a7cc3ccf6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0aou-9000000000-64594906d693e8a08650	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)	splash10-00l2-4790000000-aefa66e9f83fcb24ead6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)	splash10-0apm-9100000000-a71c58b95cb65487eeed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)	splash10-0aou-9000000000-5889cbe3dd606123df50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - FAB-EBEB (JMS-HX/HX 110A, JEOL) , Negative	splash10-001i-0090000000-89531b488fbe899c09e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (Unknown) , Positive	splash10-052f-9100000000-de078efada08e691dbb8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004i-0092000000-b8aabbdc61f9b89ac359	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-004i-0092000000-b8aabbdc61f9b89ac359	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-004i-0092000000-b8aabbdc61f9b89ac359	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-004i-0092000000-b8aabbdc61f9b89ac359	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-001i-0090000000-92096c6b229762c5295f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-001i-0090000000-5fe8495a19b387bf702c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-001i-0090000000-5d40399b1c736b476445	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-001i-0090000000-45785aeb659bd8a09240	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-001i-0091000000-3946ac7663105c7c2700	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-001i-0090000000-ce1372cb3b5e84122349	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-001i-0090000000-92096c6b229762c5295f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0090000000-755e8d1537818580a2fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-4690000000-ca39c5846217fe093227	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9830000000-fcb2923d448d11c54559	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-e809fd7222cf63431b77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-1090000000-9c340e3d19cbe7013ccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9230000000-6e517cda629fcd4df07d	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9100000000-350dc6d7ac541a3c5b67	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Milk
Muscle
Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	20855010	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Muscle	Detected but not Quantified	Not Applicable	Not Available	Bovine	23871026	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Bovine	24070026	details