Bovine Metabolome Database: Showing metabocard for MG(0:0/14:0/0:0) (BMDB0011530)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:20:10 UTC

Update Date

2020-05-11 19:18:11 UTC

BMDB ID

BMDB0011530

Secondary Accession Numbers

BMDB11530

Metabolite Identification

Common Name

MG(0:0/14:0/0:0)

Description

MG(0:0/14:0/0:0) 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(0:0/14:0/0:0) is made up of one tetradecanoyl(R2).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Monomyristin	ChEBI
2-Monotetradecanoylglycerol	ChEBI
2-Myristoyloxy-propane-1,3-diol	ChEBI
Glycerin monomyristate	ChEBI
Glyceryl 2-myristate	ChEBI
MG (0:0/14:0/0:0)	ChEBI
Glycerin monomyristic acid	Generator
Glyceryl 2-myristic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-Myristoyl-glycerol	HMDB
2-Tetradecanoyl-rac-glycerol	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/14:0)	HMDB
MAG(14:0)	HMDB
MG(0:0/14:0)	HMDB
MG(14:0)	HMDB

Chemical Formula

C₁₇H₃₄O₄

Average Molecular Weight

302.4495

Monoisotopic Molecular Weight

302.245709576

IUPAC Name

1,3-dihydroxypropan-2-yl tetradecanoate

Traditional Name

1,3-dihydroxypropan-2-yl tetradecanoate

CAS Registry Number

3443-83-2

SMILES

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

InChI Identifier

InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,18-19H,2-15H2,1H3

InChI Key

TVIMZSOUQXNWHO-UHFFFAOYSA-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:75454 )
monoacylglycerol 14:0 (CHEBI:75454 )

Ontology

Status

Expected 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	4.81	ALOGPS
logP	4.19	ChemAxon
logS	-4	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	16	ChemAxon
Refractivity	84.91 m³·mol⁻¹	ChemAxon
Polarizability	37.98 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0i6r-9770000000-f2780fb7524ad64e7b4f	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
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4s-9210000000-1486be53150d5660faf8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-a70c7a86edb95732b1c5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ur0-0009000000-2610ac90416fdb74d7eb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ur2-0049000000-d898f026dfd8767c2541	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-7ef545773611e149d033	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-7ef545773611e149d033	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0vk9-0093000000-36e74e421ee370ec3b31	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fu-9042000000-c65ddbd56845f4de02e5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-5090000000-8f42b0ae69130f7d6ce4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6690000000-eaade6d8cb28482b0be3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-7ab2aaf91ff92150ef68	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ui0-0097000000-6ea33b761b7812285cbf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ti-0090000000-e6910d068101f526b94d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-dc7d52e79bdd38ca3703	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-0009000000-bfc8db49ebf75dd78495	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udk-0079000000-4ba57dfa1a9d879e290a	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

All Tissues

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

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0011530

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028246

KNApSAcK ID

Not Available

Chemspider ID

121585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137938

PDB ID

Not Available

ChEBI ID

75454

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for MG(0:0/14:0/0:0) (BMDB0011530)

Structure for BMDB0011530 (MG(0:0/14:0/0:0))