ContaminantDB: MG(18:0/0:0/0:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 19:25:22 UTC

Update Date

2016-11-09 01:22:10 UTC

Accession Number

CHEM039966

Identification

Common Name

MG(18:0/0:0/0:0)

Class

Small Molecule

Description

A 1-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 1-acyl group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2,3-Dihydroxypropyl octadecanoate	ChEBI
(S)-(+)-1-O-Stearoylglycerol	ChEBI
(S)-1-Monostearin	ChEBI
1-Octadecanoyl-sn-glycerol	ChEBI
MG (18:0/0:0/0:0)	ChEBI
sn-1-Octadecanoyl-monoglyceride	ChEBI
(2S)-2,3-Dihydroxypropyl octadecanoic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
1-Octadecanoyl-rac-glycerol	HMDB
1-Stearoyl-glycerol	HMDB
a-Monoacylglycerol	HMDB
alpha-Monoacylglycerol	HMDB
MAG(18:0)	HMDB
MAG(18:0/0:0)	HMDB
MG(18:0)	HMDB
MG(18:0/0:0)	HMDB
Glycerol 1-octadecanoate	HMDB
1-Octadecanoylglycerol	ChEBI, HMDB
Glyceryl monostearate	ChEBI, HMDB
Glycerol 1-octadecanoic acid	Generator, HMDB
Glyceryl monostearic acid	Generator, HMDB
(1)-2,3-Dihydroxypropyl stearate	HMDB
1,2,3-Propanetriol 1-octadecanoyl ester	HMDB
1,2,3-Propanetriol monooctadecanoate	HMDB
1,2,3-Propanetriol, homopolymer, isooctadecanoate	HMDB
1-Glyceryl stearate	HMDB
1-mono-Stearin	HMDB
1-Monooctadecanoyl-rac-glycerol	HMDB
1-Monostearin	HMDB
1-Monostearoylglycerol	HMDB
1-O-Octadecanoylglycerol	HMDB
1-O-Stearoylglycerol	HMDB
1-Stearoyl-rac-glycerol	HMDB
2,3-Dihydroxypropyl stearate	HMDB
3-Stearoyloxy-1,2-propanediol	HMDB
a-Monostearin	HMDB
alpha-Monostearin	HMDB
Cefatin	HMDB
Dermagine	HMDB
FEMA 2527	HMDB
Glycerin 1-monostearate	HMDB
Glycerin 1-stearate	HMDB
Glycerol 1-monostearate	HMDB
Glycerol 1-stearate	HMDB
Glycerol alpha -monostearate	HMDB
Glycerol alpha -sterate	HMDB
Glycerol alpha-monostearate	HMDB
Glyceryl 1-monostearate	HMDB
Glyceryl-1-monostearate	HMDB
Octadecanoic acid 2,3-dihydroxypropyl ester	HMDB
Octadecanoic acid, 2,3-dihydroxypropyl ester	HMDB
Octadecanoic acid, ester with 1,2,3-propanetriol	HMDB
Stearic acid 1-monoglyceride	HMDB
Stearic acid alpha -monoglyceride	HMDB
Stearic acid alpha-monoglyceride	HMDB
1-Stearoylglycerol	HMDB
(±)-2,3-Dihydroxypropyl octadecanoate	HMDB
1-Monooctadecanoylglycerol	HMDB
1-O-Octadecanoyl-sn-glycerol	HMDB
1-monostearoyl-rac-glycerol	HMDB
2,3-Dihydroxypropyl octadecanoate	HMDB
Glycerol α-monostearate	HMDB
Glyceryl 1-octadecanoate	HMDB
Stearic acid α-monoglyceride	HMDB
α-Monostearin	HMDB
1-GMS	PhytoBank
Octadecanoic acid-2,3-dihydroxypropyl ester	PhytoBank
Glycerol monostearate	PhytoBank
GMS	PhytoBank

Chemical Formula

C₂₁H₄₂O₄

Average Molecular Mass

358.556 g/mol

Monoisotopic Mass

358.308 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-2,3-dihydroxypropyl octadecanoate

Traditional Name

(2S)-2,3-dihydroxypropyl octadecanoate

SMILES

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

InChI Identifier

InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1

InChI Key

VBICKXHEKHSIBG-FQEVSTJZSA-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-acyl-sn-glycerol (CHEBI:75550 )
1-monostearoylglycerol (CHEBI:75550 )

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	0.0011 g/L	ALOGPS
logP	6.73	ALOGPS
logP	5.97	ChemAxon
logS	-5.5	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	20	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	46.48 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	splash10-000i-9670300000-c997fc24da788ae94c35	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	splash10-004i-0009000000-2580e940ca1f2f1cbca3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-2580e940ca1f2f1cbca3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0be6-0069000000-6f7c44088fdbecb9e384	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-026fbec0f6407de8e2ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-026fbec0f6407de8e2ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9005000000-e028cc5d6c2346a05df2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066u-2179000000-d89ad1f7041af7ca70b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06fr-9374000000-6e9b2f1885f95c975566	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c9fb1ba8b26bbe6a7cc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-9066000000-290de81cb17b28ab282f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-8090000000-24c902aeb2bf2c0a3988	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-067i-5490000000-693b21cabc4379777e21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-5210059a7b8013bca3ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-5210059a7b8013bca3ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0676-0089000000-9f2768696bd76725446e	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