Bovine Metabolome Database: Showing metabocard for MG(0:0/18:1(9Z)/0:0) (BMDB0011537)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:20:18 UTC

Update Date

2020-05-11 19:18:17 UTC

BMDB ID

BMDB0011537

Secondary Accession Numbers

BMDB11537

Metabolite Identification

Common Name

MG(0:0/18:1(9Z)/0:0)

Description

MG(0:0/18:1(9Z)/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(0:0/18:1(9Z)/0:0) is made up of one 9Z-octadecenoyl(R2).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Dihydroxypropan-2-yl oleate	ChEBI
2-(9Z-Octadecenoyl)-glycerol	ChEBI
2-Glyceryl monooleate	ChEBI
2-mono-C18:1	ChEBI
2-Monoolein	ChEBI
2-Monooleoylglycerol	ChEBI
2-Oleoyl-glycerol	ChEBI
UNII-9a2389K694	ChEBI
1,3-Dihydroxypropan-2-yl oleic acid	Generator
2-Glyceryl monooleic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-(9Z-Octadecenoyl)-rac-glycerol	HMDB
2-OG	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/18:1)	HMDB
MAG(0:0/18:1n9)	HMDB
MAG(0:0/18:1W9)	HMDB
MAG(18:1)	HMDB
MG(0:0/18:1)	HMDB
MG(0:0/18:1n9)	HMDB
MG(0:0/18:1W9)	HMDB
MG(18:1)	HMDB
2-Oleoylglycerol	HMDB
2-OG lipid	HMDB
2-Oleyl glycerol ether	MeSH

Chemical Formula

C₂₁H₄₀O₄

Average Molecular Weight

356.5399

Monoisotopic Molecular Weight

356.292659768

IUPAC Name

1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate

Traditional Name

2-oleoylglycerol

CAS Registry Number

3443-84-3

SMILES

[H]C(CO)(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C21H40O4/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/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-

InChI Key

UPWGQKDVAURUGE-KTKRTIGZSA-N

Chemical Taxonomy

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

2-monoglyceride (CHEBI:73990 )
monooleoylglycerol (CHEBI:73990 )
Monoacylglycerols (LMGL01010024 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.25	ALOGPS
logP	5.61	ChemAxon
logS	-5.3	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	19	ChemAxon
Refractivity	104.43 m³·mol⁻¹	ChemAxon
Polarizability	44.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0ufr-0910000000-eae865712b7d7da1d608	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0ufr-0910000000-eae865712b7d7da1d608	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0gbi-7490100000-17a91662a09d82407144	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-6278c7e8ab10862172da	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ai0-0009000000-45f46bcc6990e467f6a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14vi-0009000000-24b3555f78e2b4f20c1d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-cc238bb7da1f77e77f77	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a60-0079000000-9fb06cc189135750e3ec	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00m0-0095000000-ef13f63d89ab916a1581	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-042235628a7aadecee31	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-042235628a7aadecee31	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ak9-0009000000-573d41353820631bd368	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-9041000000-8622d3cfa7e5d11b64c5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-7091000000-c9d6be8fd12127a87daf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gi-7390000000-2f08cdd54b69aea8474d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-c35afa1f2479930b2418	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-0009000000-3e36bf86c8a663891fa1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14i0-0009000000-4bdf3d68fca3766dcc03	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

All Tissues
Blood
Urine

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
All Tissues	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 25599412	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 25599412	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0011537

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009514

KNApSAcK ID

Not Available

Chemspider ID

4478086

KEGG Compound ID

Not Available

BioCyc ID

CPD0-1812

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319879

PDB ID

Not Available

ChEBI ID

73990

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for MG(0:0/18:1(9Z)/0:0) (BMDB0011537)

Structure for BMDB0011537 (MG(0:0/18:1(9Z)/0:0))