ContaminantDB: Glycerol 2-hexadecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:07:22 UTC

Update Date

2016-11-09 01:18:00 UTC

Accession Number

CHEM025075

Identification

Common Name

Glycerol 2-hexadecanoate

Class

Small Molecule

Description

A 2-monoglyceride where the acyl group is hexadecanoyl (palmitoyl).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Dihydroxypropan-2-yl palmitate	ChEBI
2-Hexadecanoylglycerol	ChEBI
2-Monopalmitin	ChEBI
2-Monopalmitoylglycerol	ChEBI
2-O-Palmitoylglycerol	ChEBI
MG (0:0/16:0/0:0)	ChEBI
1,3-Dihydroxypropan-2-yl palmitic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-Hexadecanoyl-rac-glycerol	HMDB
2-Palmitoyl-glycerol	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/16:0)	HMDB
MAG(16:0)	HMDB
MG(0:0/16:0)	HMDB
MG(16:0)	HMDB
2-Palm-GL	HMDB
2-Palmitoylglycerol	MeSH

Chemical Formula

C₁₉H₃₈O₄

Average Molecular Mass

330.503 g/mol

Monoisotopic Mass

330.277 g/mol

CAS Registry Number

23470-00-0

IUPAC Name

1,3-dihydroxypropan-2-yl hexadecanoate

Traditional Name

1,3-dihydroxypropan-2-yl hexadecanoate

SMILES

[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

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

InChI Key

BBNYCLAREVXOSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

2-monoacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-monoglyceride (CHEBI:75455 )
Monoacylglycerols (LMGL01010025 )
a monoacylglycerol (CPD66-43 )

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	0.0045 g/L	ALOGPS
logP	5.77	ALOGPS
logP	5.08	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.28	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	42.12 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)	splash10-0fba-1920000000-134607514f54b5fa383a	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fba-1920000000-134607514f54b5fa383a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fy9-8690000000-42e670eb7d2b93c2cf13	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-0abd-9201000000-13c26a3dfbe9c2c0ee82	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-001i-0009000000-3fbc80e8b1a6c4769b57	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-03di-0009000000-ab66c5fcbc1ccb42abd0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-0a4i-2590000000-fbd516b957b730aa1e61	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-014i-9000000000-fb41d95361a6747c1394	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-03di-3009000000-1461fc327f550f36fd64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-08fr-9105000000-5ff0ac490f9e9eb2fd3a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, positive	splash10-0ab9-9101000000-543e82e44e10c0bafe1b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-0a4i-9000000000-42345c34104efaffa9e5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, positive	splash10-0a4i-9000000000-10f9ae2324888d282fe8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, positive	splash10-0a4i-9000000000-168d6d9e105e242d5381	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 24V, positive	splash10-0a4i-9000000000-788ea5a75eccdebbb706	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, positive	splash10-0a4i-9000000000-f5d8bcb715bb7c4eec96	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 36V, positive	splash10-0a4i-9000000000-bebf6a01d91a3cefd039	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 44V, positive	splash10-0a4i-9000000000-158d88e5fdd09f1bfc44	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 53V, positive	splash10-0a4i-9000000000-e48e57dbfb8d67f5c722	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-0a4i-3890000000-dc3e6fa9504ad7732b36	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-014i-9000000000-fb41d95361a6747c1394	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-0kps-4910000000-366e65362ec66509aff9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-0f79-2910000000-96991d9805c0c30dbaf4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-004i-9000000000-2b3b5490150f8c42c1ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4m-9201000000-1493642eda69722aa926	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	splash10-001k-0009000000-3ea7f1cea75ce9907e95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00f2-0049000000-f01e41d62e6fdf3b791b	Spectrum