Showing Compound MG(0:0/18:2(9Z,12Z)/0:0) (FDB028252)

Record Information

Version

1.0

Creation date

2011-09-21 01:36:52 UTC

Update date

2020-09-17 15:37:04 UTC

Primary ID

FDB028252

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

MG(0:0/18:2(9Z,12Z)/0:0)

Description

2-Linoleoyl Glycerol belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review very few articles have been published on 2-Linoleoyl Glycerol.

CAS Number

3443-82-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(9Z,12Z-Octadecadienoyl)-glycerol	ChEBI
2-(9Z,12Z-octadecadienoyl)-rac-glycerol	hmdb
2-Glyceryl 9,12-octadecadienoate	ChEBI
2-Glyceryl 9,12-octadecadienoic acid	Generator
2-LG	hmdb
2-linoleoyl-glycerol	hmdb
2-Linoleoylglycerol	ChEBI
2-Monolinolein	ChEBI
2-Monolinoleoylglycerol	ChEBI
b-Monolinolein	Generator

Showing 1 to 10 of 23 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	5.55	ALOGPS
logP	5.25	ChemAxon
logS	-5.2	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	105.54 m³·mol⁻¹	ChemAxon
Polarizability	43.18 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

C21H38O4

IUPAC name

1,3-dihydroxypropan-2-yl octadeca-9,12-dienoate

InChI Identifier

InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3

InChI Key

IEPGNWMPIFDNSD-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO

Average Molecular Weight

354.524

Monoisotopic Molecular Weight

354.277009704

Classification

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
2-acyl-sn-glycerol
Monoacylglycerol
Monoradylglycerol
Fatty acid ester
Glycerolipid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

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(0:0/18:2(9Z,12Z)/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	MG(0:0/18:2(9Z,12Z)/0:0), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	MG(0:0/18:2(9Z,12Z)/0:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00b9-9351000000-fd7d9e2151e56e4839dd	Spectrum
Predicted GC-MS	MG(0:0/18:2(9Z,12Z)/0:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	MG(0:0/18:2(9Z,12Z)/0:0), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	MG(0:0/18:2(9Z,12Z)/0:0), TBDMS_2_1, 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	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
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, Positive	splash10-0a4i-0009000000-7576e9a93decb205b917	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a60-0079000000-11aafdbcc3a9f1b745ac	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00m0-0095000000-68d3cbb969a305b258bf	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-d4b014a8be99c56b502c	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-d4b014a8be99c56b502c	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0vk9-0009000000-b4845377406e5a3601a8	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-86c837f82a8c5364a0ef	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-0009000000-6ebd7569bf1decd5f400	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udk-0079000000-4d6fc90517feb1318d5a	2021-10-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4517636

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5365676

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11538

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