ECMDB: Glycerol-1-monopalmitate (ECMDB21534) (M2MDB001929)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References XML

Record Information

Version

2.0

Creation Date

2012-08-09 09:25:21 -0600

Update Date

2015-06-03 17:21:44 -0600

Secondary Accession Numbers

ECMDB21534

Identification

Name:

Glycerol-1-monopalmitate

Description

Glycerol-1-monopalmitate is a member of the chemical class known as Monoacylglycerols. These are glycerides consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI

Synonyms:

(.+/-.)-2,3-Dihydroxypropyl hexadecanoate
(.+/-.)-2,3-Dihydroxypropyl hexadecanoic acid
1-Glycerol hexadecanoate
1-Glycerol hexadecanoic acid
1-Mono-Palmitin
1-Monopalmitin
1-Monopalmitoylglycerol
1-Palmitoylglycerol
2,3-Dihydroxypropyl palmitate
2,3-Dihydroxypropyl palmitate (ACD/Name 4.0)
2,3-Dihydroxypropyl palmitic acid
2,3-Dihydroxypropyl palmitic acid (ACD/Name 4.0)
a-Monopalmitin
Alpha-Monopalmitin
Glycerol 1-monopalmitate
Glycerol 1-monopalmitic acid
Glycerol 1-palmitate
Glycerol 1-palmitic acid
Glycerol 3-palmitate
Glycerol 3-palmitic acid
Glycerol a-palmitate
Glycerol a-palmitic acid
Glycerol alpha-palmitate
Glycerol alpha-palmitic acid
Glycerol α-palmitate
Glycerol α-palmitic acid
Glycerol-1-monopalmitic acid
Glyceryl palmitate
Glyceryl palmitic acid
Hexadecanoate, 2,3-dihydroxypropyl ester
Hexadecanoic acid, 2,3-dihydroxypropyl ester
Monopalmitin-monoglyceride
Palmitate &alpha
Palmitate a-monoglyceride
Palmitate alpha-monoglyceride
Palmitate α-monoglyceride
Palmitic acid &alpha
Palmitic acid a-monoglyceride
Palmitic acid alpha-monoglyceride
Palmitic acid α-monoglyceride
α-Monopalmitin

Chemical Formula:

C₁₉H₃₈O₄

Weight:

Average: 330.5026
Monoisotopic: 330.277009704

InChI Key:

QHZLMUACJMDIAE-UHFFFAOYSA-N

InChI:

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

CAS number:

542-44-9

IUPAC Name:

2,3-dihydroxypropyl hexadecanoate

Traditional IUPAC Name:

2,3-dihydroxypropyl hexadecanoate

SMILES:

CCCCCCCCCCCCCCCC(=O)OCC(O)CO

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 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

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	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Membrane

Reactions:

SMPDB Pathways:

Not Available

KEGG Pathways:

Not Available

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

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

References

References:

van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	69081
HMDB ID	HMDB0031074
Pubchem Compound ID	1321
Kegg ID	Not Available
ChemSpider ID	14201
Wikipedia ID	Not Available
BioCyc ID	Not Available

Glycerol-1-monopalmitate (ECMDB21534) (M2MDB001929)

Structure for #<Compound:0x8497136c>