ContaminantDB: MG(24:0/0:0/0:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:34:08 UTC

Update Date

2016-11-09 01:22:14 UTC

Accession Number

CHEM040354

Identification

Common Name

MG(24:0/0:0/0:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Lignoceroyl-glycerol	HMDB
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
1-Tetracosanoyl-rac-glycerol	HMDB
a-Monoacylglycerol	HMDB
alpha-Monoacylglycerol	HMDB
MAG(24:0)	HMDB
MAG(24:0/0:0)	HMDB
MG(24:0)	HMDB
MG(24:0/0:0)	HMDB
(2S)-2,3-Dihydroxypropyl tetracosanoic acid	HMDB

Chemical Formula

C₂₇H₅₄O₄

Average Molecular Mass

442.715 g/mol

Monoisotopic Mass

442.402 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-2,3-dihydroxypropyl tetracosanoate

Traditional Name

(2S)-2,3-dihydroxypropyl tetracosanoate

SMILES

[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h26,28-29H,2-25H2,1H3/t26-/m0/s1

InChI Key

KIWLCEXSSGNBJU-SANMLTNESA-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

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	9.1e-05 g/L	ALOGPS
logP	8.97	ALOGPS
logP	8.64	ChemAxon
logS	-6.7	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	26	ChemAxon
Refractivity	130.92 m³·mol⁻¹	ChemAxon
Polarizability	59.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0fk9-9643130000-ba14e320c6aef381ee17	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000900000-0cb80257567fee3511f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000900000-0cb80257567fee3511f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0z06-0006900000-7955cc66df89e6073c95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufu-2007900000-968882f1f6579130bf41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kdi-7009300000-744f78f47e473e7ba0f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-2347abcfae21b15b887d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000900000-fc8d7dab76718c5ea31c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000900000-fc8d7dab76718c5ea31c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000500000-0b3999216fbe30b7e027	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000900000-20a89712285a59d579d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000900000-20a89712285a59d579d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v2c-0008900000-e2720c6a14c59325eac4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9006600000-64e46e62b51f84a71edb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ke-8009000000-91057ce745c625022d53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-5209000000-f3071ccf8fa0503c4e9d	Spectrum