Showing Compound MG(22:0/0:0/0:0) (FDB028294)

Record Information

Version

1.0

Creation date

2011-09-21 01:37:30 UTC

Update date

2020-09-17 15:37:07 UTC

Primary ID

FDB028294

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

MG(22:0/0:0/0:0)

Description

MG(22:0/0:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(22:0/0:0/0:0) is made up of one docosanoyl(R1).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Behenoyl-glycerol	HMDB
1-behenoyl-glycerol	hmdb
1-Docosanoyl-rac-glycerol	HMDB
1-docosanoyl-rac-glycerol	hmdb
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
a-Monoacylglycerol	HMDB
alpha-Monoacylglycerol	HMDB
MAG(22:0)	HMDB
MAG(22:0/0:0)	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	8.39	ALOGPS
logP	7.75	ChemAxon
logS	-6.4	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	24	ChemAxon
Refractivity	121.71 m³·mol⁻¹	ChemAxon
Polarizability	55.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C25H50O4

IUPAC name

(2S)-2,3-dihydroxypropyl docosanoate

InChI Identifier

InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3/t24-/m0/s1

InChI Key

OKMWKBLSFKFYGZ-DEOSSOPVSA-N

Isomeric SMILES

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

Average Molecular Weight

414.6621

Monoisotopic Molecular Weight

414.370910088

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Tissue and substructures:

All tissues

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	MG(22:0/0:0/0:0), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fdo-9661130000-471db53a51e46f5adae8	Spectrum
Predicted GC-MS	MG(22:0/0:0/0:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-074i-9007600000-fd65b37e60d011929642	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-8009000000-034a1f4786bf92ea3652	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-5219000000-6d9ed716515f0c4ecf57	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-356f2dfed446131f500b	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-356f2dfed446131f500b	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01jq-0009600000-50a94876c6299ccef6d2	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-b08741e760a012438ea7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-b08741e760a012438ea7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9000500000-1e675b795fc7ad3ab140	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-1a480cd10b5ae555bc32	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-1a480cd10b5ae555bc32	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xw-0009200000-1d6529967204a0484e37	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xs-1009200000-2f0d31f52a5950cb1be1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-7029100000-78f5a096b3ffc36d0ead	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-0c19a12638c20ffe7403	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

24765799

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53480989

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11581

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
2-acylglycerol O-acyltransferase 1	MOGAT1	Q96PD6
2-acylglycerol O-acyltransferase 2	MOGAT2	Q3SYC2
2-acylglycerol O-acyltransferase 3	MOGAT3	Q86VF5
Ectonucleotide pyrophosphatase/phosphodiesterase family member 6	ENPP6	Q6UWR7
Lysophosphatidic acid phosphatase type 6	ACP6	Q9NPH0
Monoglyceride lipase	MGLL	Q99685