Showing Compound Palmitelaidic acid (FDB028947)

Record Information

Version

1.0

Creation date

2011-09-21 01:47:49 UTC

Update date

2019-11-26 03:21:30 UTC

Primary ID

FDB028947

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Palmitelaidic acid

Description

Palmitelaidic acid is a trans fatty acid (the trans isomer of palmitoleic acid). Trans fatty acids are known to cause changes in plasma lipids and lipoprotein phenotypes, but the mechanisms involved are unknown. The major dietary sources of trans fatty acids are partly hydrogenated vegetable oils, mainly elaidic acid (t-18:1D9). Additional sources are animal and dairy fats [palmitelaidic acid (t-16:1D9) and t-vaccenic acid (t-18:1D11)] and partly hydrogenated fish oils (very-long-chain trans fatty acids, ie, >C22) (PMID: 9734731). Palmitelaidic acid has been reported as the predominant trans-16:1 isomer in cheeses made with goat and ewe milks (PMID: 11026624). [HMDB]

CAS Number

10030-73-6

Structure

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

Synonyms

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Search:

Synonym	Source
(9E)-9-Hexadecenoate	HMDB
(9E)-9-Hexadecenoic acid	HMDB
(9E)-Hexadecenoate	Generator
(9e)-Hexadecenoate	Generator
(9E)-Hexadecenoic acid	ChEBI
(9e)-Hexadecenoic acid	ChEBI
(e)-9-Hexadecenoate	HMDB
(E)-9-Hexadecenoate	hmdb
(e)-9-Hexadecenoic acid	HMDB
(E)-9-Hexadecenoic acid	hmdb

Showing 1 to 10 of 40 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00045 g/L	ALOGPS
logP	6.71	ALOGPS
logP	5.89	ChemAxon
logS	-5.8	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	13	ChemAxon
Refractivity	78.2 m³·mol⁻¹	ChemAxon
Polarizability	33.37 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

C16H30O2

IUPAC name

(9E)-hexadec-9-enoic acid

InChI Identifier

InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+

InChI Key

SECPZKHBENQXJG-BQYQJAHWSA-N

Isomeric SMILES

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

Average Molecular Weight

254.4082

Monoisotopic Molecular Weight

254.224580204

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

long-chain fatty acid (CHEBI:59265 )
monounsaturated fatty acid (CHEBI:59265 )
Unsaturated fatty acids (LMFA01030057 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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	Palmitelaidic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-8910000000-20fcd1fc2d9e095b2c24	Spectrum
Predicted GC-MS	Palmitelaidic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-9630000000-7eda678c0ecd65b2e479	Spectrum
Predicted GC-MS	Palmitelaidic 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 , Negative	splash10-004i-0093020000-3713e3e16e9fc8ff9d4e	2017-08-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0udi-0091010000-7210516a6de9436dfaef	2017-08-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0udi-0091010000-7210516a6de9436dfaef	2017-08-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-0udi-1590500110-437a071e7d08786be604	2017-08-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0udi-0090000000-15955555bad036fe5887	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0udi-0091010000-7210516a6de9436dfaef	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0udi-0090000000-dc1afa2b2526cfadca3b	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0udi-0090000000-e0fb9e9cfc066f8f8275	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-0udi-1590500110-437a071e7d08786be604	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0udi-0090000000-dc1afa2b2526cfadca3b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0udi-0090000000-e0fb9e9cfc066f8f8275	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0udi-1590500110-437a071e7d08786be604	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-e0fb9e9cfc066f8f8275	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-1590300110-1fd83ca98726c802644e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-03xr-9100000000-753b931fdaad64d31b10	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-03di-9100000000-95d9bf8269a7484bde2b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0udi-0090000000-ba595d75ac5ffd8e39a1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0udi-0090000000-6798051e8e1a3c6902b0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-03xu-9400000000-97d42bdb3850c52e063b	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0190000000-b90e88fd05f27a8c6a11	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-8890000000-9443f26541262f6a5367	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9600000000-48491c01799873ccfd89	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-66b803b008379629bb01	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-1090000000-14c3fbae6fab6e807e87	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9320000000-9d124393fa8133067dd9	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4445872

ChEMBL ID

CHEMBL3182018

KEGG Compound ID

Not Available

Pubchem Compound ID

5282745

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB04257

HMDB ID

HMDB12328

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

Milk (Cow)	Expected but not quantified	Not Available	19038946, 28219465, 29570652

Showing 1 to 1 of 1 entries

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 Palmitelaidic acid (FDB028947)

Structure for FDB028947 (Palmitelaidic acid)