Showing Compound Palmitoylglycine (FDB029260)

Record Information

Version

1.0

Creation date

2011-09-21 01:52:47 UTC

Update date

2015-07-21 06:59:40 UTC

Primary ID

FDB029260

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Palmitoylglycine

Description

Palmitoylglycine is an acylglycine with C-16 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycineMCoA + Nacylglycine [HMDB]

CAS Number

158305-64-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(Hexadecanoylamino)acetate	Generator
2-(Hexadecanoylamino)acetic acid	ChEBI
2-Hexadecanamidoacetate	Generator
2-Hexadecanamidoacetic acid	ChEBI
Elmirate	Generator
Elmiric acid	ChEBI
Glycine stearamide	HMDB
Glycine steatamide	HMDB
Hexadecanoylglycine	ChEBI
N-(1-Oxooctadecyl)-glycine	HMDB

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00071 g/L	ALOGPS
logP	6.18	ALOGPS
logP	5.15	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	89.89 m³·mol⁻¹	ChemAxon
Polarizability	39.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H35NO3

IUPAC name

2-hexadecanamidoacetic acid

InChI Identifier

InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

InChI Key

KVTFEOAKFFQCCX-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)NCC(O)=O

Average Molecular Weight

313.4754

Monoisotopic Molecular Weight

313.261693991

Classification

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl amines (LMFA08020079 )

Ontology

Endogenous

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

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	Palmitoylglycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0076-9360000000-2a0af588dc4e37b866d1	Spectrum
Predicted GC-MS	Palmitoylglycine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9331000000-c159b66a279c8e8b4a24	Spectrum
Predicted GC-MS	Palmitoylglycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Palmitoylglycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-9033000000-57403e5fe27cbe995896	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-9020000000-dbbfa21e9caffe5316c6	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-9100000000-ebcbf87a4ab068432d85	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1049000000-07220efdb799e121343c	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-5195000000-f6fb63d57a7f702a6206	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9110000000-9267cd745c6423e569b3	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2019000000-8de876370da2f2308c8e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9011000000-222680c92d1b99ab035c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-25e5315d765107a9843a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-7019000000-df13937db5e905605f9c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9121000000-7240db89247af4055e38	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-14e413dddfd9e3645e1b	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

133100

ChEMBL ID

CHEMBL226117

KEGG Compound ID

Not Available

Pubchem Compound ID

151008

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB03440

HMDB ID

HMDB13034

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

140

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 Palmitoylglycine (FDB029260)

Structure for FDB029260 (Palmitoylglycine)