ContaminantDB: MG(0:0/15:0/0:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:26:31 UTC

Update Date

2016-11-09 01:22:14 UTC

Accession Number

CHEM040301

Identification

Common Name

MG(0:0/15:0/0:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-Pentadecanoyl-glycerol	HMDB
2-Pentadecanoyl-rac-glycerol	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/15:0)	HMDB
MAG(15:0)	HMDB
MG(0:0/15:0)	HMDB
MG(15:0)	HMDB
1,3-Dihydroxypropan-2-yl pentadecanoic acid	HMDB

Chemical Formula

C₁₈H₃₆O₄

Average Molecular Mass

316.476 g/mol

Monoisotopic Mass

316.261 g/mol

CAS Registry Number

Not Available

IUPAC Name

1,3-dihydroxypropan-2-yl pentadecanoate

Traditional Name

1,3-dihydroxypropan-2-yl pentadecanoate

SMILES

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

InChI Identifier

InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-17(15-19)16-20/h17,19-20H,2-16H2,1H3

InChI Key

SJUYTIGRIZBTCI-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

Not Available

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	0.013 g/L	ALOGPS
logP	5.3	ALOGPS
logP	4.64	ChemAxon
logS	-4.4	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	17	ChemAxon
Refractivity	89.51 m³·mol⁻¹	ChemAxon
Polarizability	40.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-016r-9870000000-075d0874541cf1baca73	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-376273c297dac2084ed9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0160-0009000000-cc44f710dbe02018b008	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04ji-0049000000-bde372a6a133a00938ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-4763efb61a121321c45d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-0009000000-75fc27d0b888e5c1fcb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04i0-0079000000-bed86c48cc9411f815d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-8d2b85b90b3bbed59004	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014o-0097000000-3151df4cd93bf94b8a3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002g-0090000000-bb2a73bc302425c59f85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-9042000000-17ba6c374a5df5bf21e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-5090000000-79fce35ed2b9cc7c5338	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-6590000000-6f1c28b01e366bef0dbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-d2466a605c1967d8839e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0009000000-d2466a605c1967d8839e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0169-0093000000-cea5db71e9df5baed34b	Spectrum