Showing Compound MG(0:0/i-17:0/0:0) (FDB044853)

Record Information

Version

1.0

Creation date

2019-08-08 07:52:57 UTC

Update date

2020-04-06 23:40:23 UTC

Primary ID

FDB044853

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

MG(0:0/i-17:0/0:0)

Description

MG(0:0/i-17:0/0:0) 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(0:0/i-17:0/0:0) is made up of one 15-methylhexadecanoyl(R2).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-Monoacylglyceride	MetBuilder, HMDB
1-Monoacylglycerol	MetBuilder, HMDB
2-15-Methylhexadecanoyl-sn-glycerol	MetBuilder, HMDB
Glycerolipid	MetBuilder, HMDB
Glycerolipid(0:0/i-17:0/0:0)	MetBuilder, HMDB
MAG(0:0)	MetBuilder, HMDB
MAG(0:0/i-17:0/0:0)	MetBuilder, HMDB
MG(0:0)	MetBuilder, HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	6.09	ALOGPS
logP	5.37	ChemAxon
logS	-4.9	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	18	ChemAxon
Refractivity	98.66 m³·mol⁻¹	ChemAxon
Polarizability	43.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H40O4

IUPAC name

1,3-dihydroxypropan-2-yl 15-methylhexadecanoate

InChI Identifier

InChI=1S/C20H40O4/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(23)24-19(16-21)17-22/h18-19,21-22H,3-17H2,1-2H3

InChI Key

MIDSCAWCKLVDBQ-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

344.536

Monoisotopic Molecular Weight

344.292659768

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Cell membrane

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

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(0:0/i-17:0/0:0), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0v03-9570000000-c87f9b1bcdeea1890ba0	Spectrum
Predicted GC-MS	MG(0:0/i-17:0/0:0), 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, Positive	splash10-03di-0009000000-40e46287cec0cda0efc6	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03do-0009000000-fdecc9a36edaaa1e14ff	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e6-0049000000-09ddbaf28991c90d9474	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-ba8b38547b7d11649983	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-ba8b38547b7d11649983	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aox-0059000000-f103665abb9c4817a56e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-7bd4835b4b395128ab2a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dk-0079000000-192a4c4f0040e9eacbbd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i0-0095000000-2d1ed5b979d6ade742a5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-99aaa08ead9814d93e18	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-0009000000-d847f95971667919af7c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000o-0079000000-09474bcb9e528f6f3fb2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-9042000000-39f2e47f684f25f483b6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-5090000000-f986fb94775bbea58873	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-6390000000-750ccf9cffc69626442e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound MG(0:0/i-17:0/0:0) (FDB044853)

Structure for FDB044853 (MG(0:0/i-17:0/0:0))