ContaminantDB: Glycerol 1-hexadecanoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:54:34 UTC

Update Date

2016-11-09 01:17:35 UTC

Accession Number

CHEM022806

Identification

Common Name

Glycerol 1-hexadecanoate

Class

Small Molecule

Description

A 1-monoglyceride that has palmitoyl as the acyl group. A natural product found in Neolitsea daibuensis.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hexadecanoylglycerol	ChEBI
1-Palmitoylglycerol	ChEBI
2,3-Dihydroxypropyl hexadecanoate	ChEBI
alpha-Monopalmitin	ChEBI
Glycerol 1-monopalmitate	ChEBI
Glycerol 1-palmitate	ChEBI
Glycerol 3-palmitate	ChEBI
Glyceryl palmitate	ChEBI
Hexadecanoic acid, 2,3-dihydroxypropyl ester	ChEBI
Palmitic acid alpha-monoglyceride	ChEBI
Palmitin, 1-mono	ChEBI
2,3-Dihydroxypropyl hexadecanoic acid	Generator
a-Monopalmitin	Generator
Α-monopalmitin	Generator
Glycerol 1-monopalmitic acid	Generator
Glycerol 1-palmitic acid	Generator
Glycerol 3-palmitic acid	Generator
Glyceryl palmitic acid	Generator
Hexadecanoate, 2,3-dihydroxypropyl ester	Generator
Palmitate a-monoglyceride	Generator
Palmitate alpha-monoglyceride	Generator
Palmitate α-monoglyceride	Generator
Palmitic acid a-monoglyceride	Generator
Palmitic acid α-monoglyceride	Generator
Glycerol 1-hexadecanoic acid	Generator
(+-)-2,3-Dihydroxypropyl hexadecanoate	HMDB
(1)-2,3-Dihydroxypropyl palmitate	HMDB
(C16-C22)Trialkyl glyceride	HMDB
(S)-2,3-Dihydroxypropyl palmitate	HMDB
1,2,3-Propanetriol 1-hexandecanoyl ester	HMDB
1-Hexadecanoyl-sn-glycerol	HMDB
1-mono-Palmitin	HMDB
1-Monohexadecanoyl-rac-glycerol	HMDB, MeSH
1-Monohexadecanoylglycerol	HMDB, MeSH
1-Monopalmitin	HMDB, MeSH
1-MONOPALMITOYL-rac-glycerol	HMDB
1-Monopalmitoylglycerol	HMDB
1-O-Hexadecanoylglycerol	HMDB
2,3-Dihydroxypropyl ester(.+/-.)-hexadecanoic acid	HMDB
2,3-Dihydroxypropyl palmitate	HMDB
alpha -Monopalmitin	HMDB
DL-alpha-Palmitin	HMDB
Glycerol 1-monohexadecanoate	HMDB
Glycerol alpha -palmitate	HMDB
Glycerol palmitate	HMDB
Glyceryl monopalmitate	HMDB
Hexadecanoic acid, 2,3-bishydroxy propyl ester	HMDB
Hexadexanoic acid 2,3-dihydroxypropyl ester	HMDB
L-(-)-alpha-Monopalmitin	HMDB
Monopalmitin	HMDB
Palmitic acid alpha -monoglyceride	HMDB
Palmitin, 1-mono- (8ci)	HMDB
Palmitoyl glycerol	HMDB, MeSH
rac-1-Palmitoylglycerol	HMDB
rac-Glycerol 1-palmitate	HMDB
1-Glyceryl hexadecanoate	MeSH
rac-1(3)-Palmitoyl glycerol	MeSH
Palmitoyl glycerol, (+,-)-isomer	MeSH
Palmitoyl glycerol, hexadecanoic-1-(14)C-labeled CPD, (R)-isomer	MeSH
Glycerol-1-monopalmitic acid	Generator

Chemical Formula

C₁₉H₃₈O₄

Average Molecular Mass

330.503 g/mol

Monoisotopic Mass

330.277 g/mol

CAS Registry Number

542-44-9

IUPAC Name

2,3-dihydroxypropyl hexadecanoate

Traditional Name

2,3-dihydroxypropyl hexadecanoate

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3

InChI Key

QHZLMUACJMDIAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-monoglyceride (CHEBI:69081 )
Monoacylglycerols (LMGL01010001 )
a monoacylglycerol (CPD-8508 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0047 g/L	ALOGPS
logP	5.73	ALOGPS
logP	5.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	94.11 m³·mol⁻¹	ChemAxon
Polarizability	42.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0uea-2910000000-f1031676aa288445a347	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0zmi-9781100000-643946c96e7c9a486a11	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0090000000-3e613a4e3ee483f835c9	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-03di-0049000000-2a39c54b8033653c69e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-03di-0049000000-70e1c125397bed5f2694	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0006-0092000000-9bf156711d669b1dab93	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0006-0092000000-4ec67077af975d704c39	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-009i-0289000000-391b59aa3e60691a5b20	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-002r-0298000000-ea8ffde3f454427747f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-08g1-9556000000-2c8f5c705ddc7dd8b952	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-1129000000-1637a0fcc4fa06e173ae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03dr-4379000000-ede4a1180b2f165b635c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-88db68411e5bedb3a55c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-88db68411e5bedb3a55c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dk2-0069000000-4cd25b8eb39adecd2a0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-4df7dd7681471e9d0873	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0009000000-4df7dd7681471e9d0873	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-9005000000-f3dbf30f4ae866c98cfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-b1b02dccfe951d4c740d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-b1b02dccfe951d4c740d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08h0-0089000000-814ad25b0adf991e28f2	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031074

FooDB ID

FDB003076

Phenol Explorer ID

Not Available

KNApSAcK ID

C00042063

BiGG ID

Not Available

BioCyc ID

CPD-8508

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

14201

ChEBI ID

69081

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB21534

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15357000

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22148193

Glycerol 1-hexadecanoate (CHEM022806)

Structure for CHEM022806: Glycerol 1-hexadecanoate