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Palmidrol (FDB001087)

Record Information
Version1.0
Creation date2010-04-08 22:04:50 UTC
Update date2019-11-26 02:55:54 UTC
Primary IDFDB001087
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePalmidrol
DescriptionPalmitoylethanolamide, 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 Number544-31-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP5.74ALOGPS
logP4.98ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)15.46ChemAxon
pKa (Strongest Basic)-0.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity90.09 m³·mol⁻¹ChemAxon
Polarizability40.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H37NO2
IUPAC nameN-(2-hydroxyethyl)hexadecanamide
InChI IdentifierInChI=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 KeyHXYVTAGFYLMHSO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCC(=O)NCCO
Average Molecular Weight299.4919
Monoisotopic Molecular Weight299.282429433
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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCarboximidic 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 72.19%; H 12.45%; N 4.68%; O 10.68%DFC
Melting PointMp 98-99°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPalmidrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ot-9550000000-2a81c82885f59140f22bSpectrum
Predicted GC-MSPalmidrol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-9342000000-ad8530134ab4732a0f8cSpectrum
Predicted GC-MSPalmidrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPalmidrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0198000000-1cff41413d7ea5aa691e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03e9-9150000000-f699f2ee45fd83d201762021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-7179000000-22766d934944105dccf92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9130000000-c6d2bfc2e68da1f5b0d22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9410000000-d078025cabaaf62c59b92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1090000000-5224a67dd0daaea791912015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-5090000000-dd9396934201d60f5af22015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9010000000-d5bf936e945bfc965dfe2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-86444a8ba84f592411722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3190000000-31bf9918e08d5134f37c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9120000000-95f7b48f422a8476addb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-9008000000-4fe7f397e16e4c5cdf0f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9000000000-e26f03daa120b23660dc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6cd5890dca5525a7b1e22021-09-22View Spectrum
NMRNot Available
ChemSpider ID4509
ChEMBL IDCHEMBL417675
KEGG Compound IDC16512
Pubchem Compound ID4671
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02100
CRC / DFC (Dictionary of Food Compounds) IDBSN94-W:BSN94-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference