Showing Compound Palmidrol (FDB001087)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:50 UTC

Update date

2019-11-26 02:55:54 UTC

Primary ID

FDB001087

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Palmidrol

Description

Palmitoylethanolamide, also known as palmidrol or anandamide (16:0), belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Thus, palmitoylethanolamide is considered to be a fatty amide. Palmitoylethanolamide has been detected, but not quantified in, several different foods, such as nuts, domestic pigs (Sus scrofa domestica), anatidaes (Anatidae), pulses, and chickens (Gallus gallus). This could make palmitoylethanolamide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Palmitoylethanolamide.

CAS Number

544-31-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Anandamide (16:0)	ChEBI
Hexadecanamide, N-(2-hydroxyethyl)-	biospider
Hexadecanoyl ethanolamide	ChEBI
Hydroxyethylpalmitamide	ChEBI
Impulsin	MeSH
Loramine P 256	HMDB
MimyX	MeSH
Monoethanolamine palmitate amide	Generator
Monoethanolamine palmitic acid amide	ChEBI
N-(2-Hydroxyethyl)hexadecanamide	HMDB

Showing 1 to 10 of 35 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.74	ALOGPS
logP	4.98	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.46	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	90.09 m³·mol⁻¹	ChemAxon
Polarizability	40.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H37NO2

IUPAC name

N-(2-hydroxyethyl)hexadecanamide

InChI Identifier

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)

InChI Key

HXYVTAGFYLMHSO-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)NCCO

Average Molecular Weight

299.4919

Monoisotopic Molecular Weight

299.282429433

Classification

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-(long-chain-acyl)ethanolamine (CHEBI:71464 )
endocannabinoid (CHEBI:71464 )
N-(saturated fatty acyl)ethanolamine (CHEBI:71464 )
N-acyl ethanolamines (endocannabinoids) (LMFA08040013 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Fabaceae

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

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	C 72.19%; H 12.45%; N 4.68%; O 10.68%	DFC
Melting Point	Mp 98-99°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Palmidrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01ot-9550000000-2a81c82885f59140f22b	Spectrum
Predicted GC-MS	Palmidrol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-9342000000-ad8530134ab4732a0f8c	Spectrum
Predicted GC-MS	Palmidrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Palmidrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0198000000-1cff41413d7ea5aa691e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-9150000000-f699f2ee45fd83d20176	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0w29-7179000000-22766d934944105dccf9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9130000000-c6d2bfc2e68da1f5b0d2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9410000000-d078025cabaaf62c59b9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1090000000-5224a67dd0daaea79191	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-5090000000-dd9396934201d60f5af2	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9010000000-d5bf936e945bfc965dfe	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-86444a8ba84f59241172	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3190000000-31bf9918e08d5134f37c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9120000000-95f7b48f422a8476addb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0w29-9008000000-4fe7f397e16e4c5cdf0f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9000000000-e26f03daa120b23660dc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6cd5890dca5525a7b1e2	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02100

CRC / DFC (Dictionary of Food Compounds) ID

BSN94-W:BSN94-W

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

Processing...

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 Palmidrol (FDB001087)

Structure for FDB001087 (Palmidrol)