Bovine Metabolome Database: Showing metabocard for MG(0:0/16:0/0:0) (BMDB0011533)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:20:14 UTC

Update Date

2020-05-21 16:27:02 UTC

BMDB ID

BMDB0011533

Secondary Accession Numbers

BMDB11533

Metabolite Identification

Common Name

MG(0:0/16:0/0:0)

Description

MG(0:0/16:0/0:0) 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(0:0/16:0/0:0) is made up of one hexadecanoyl(R2).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Dihydroxypropan-2-yl palmitate	ChEBI
2-Hexadecanoylglycerol	ChEBI
2-Monopalmitin	ChEBI
2-Monopalmitoylglycerol	ChEBI
2-O-Palmitoylglycerol	ChEBI
MG (0:0/16:0/0:0)	ChEBI
1,3-Dihydroxypropan-2-yl palmitic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-Hexadecanoyl-rac-glycerol	HMDB
2-Palmitoyl-glycerol	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/16:0)	HMDB
MAG(16:0)	HMDB
MG(0:0/16:0)	HMDB
MG(16:0)	HMDB
2-Palm-GL	HMDB
2-Palmitoylglycerol	MeSH

Chemical Formula

C₁₉H₃₈O₄

Average Molecular Weight

330.5026

Monoisotopic Molecular Weight

330.277009704

IUPAC Name

1,3-dihydroxypropan-2-yl hexadecanoate

Traditional Name

1,3-dihydroxypropan-2-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3

InChI Key

BBNYCLAREVXOSG-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:75455 )
Monoacylglycerols (LMGL01010025 )
a monoacylglycerol (CPD66-43 )

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	5.77	ALOGPS
logP	5.08	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	94.11 m³·mol⁻¹	ChemAxon
Polarizability	42.12 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)	splash10-0fba-1920000000-134607514f54b5fa383a	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fba-1920000000-134607514f54b5fa383a	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fy9-8690000000-42e670eb7d2b93c2cf13	View in MoNA
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 - LC-ESI-QTOF 35V, positive	splash10-0abd-9201000000-13c26a3dfbe9c2c0ee82	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-001i-0009000000-3fbc80e8b1a6c4769b57	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-03di-0009000000-ab66c5fcbc1ccb42abd0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-0a4i-2590000000-fbd516b957b730aa1e61	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-014i-9000000000-fb41d95361a6747c1394	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-03di-3009000000-1461fc327f550f36fd64	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-08fr-9105000000-5ff0ac490f9e9eb2fd3a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, positive	splash10-0ab9-9101000000-543e82e44e10c0bafe1b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-0a4i-9000000000-42345c34104efaffa9e5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, positive	splash10-0a4i-9000000000-10f9ae2324888d282fe8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, positive	splash10-0a4i-9000000000-168d6d9e105e242d5381	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 24V, positive	splash10-0a4i-9000000000-788ea5a75eccdebbb706	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, positive	splash10-0a4i-9000000000-f5d8bcb715bb7c4eec96	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 36V, positive	splash10-0a4i-9000000000-bebf6a01d91a3cefd039	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 44V, positive	splash10-0a4i-9000000000-158d88e5fdd09f1bfc44	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 53V, positive	splash10-0a4i-9000000000-e48e57dbfb8d67f5c722	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-0a4i-3890000000-dc3e6fa9504ad7732b36	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-014i-9000000000-fb41d95361a6747c1394	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-0kps-4910000000-366e65362ec66509aff9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-0f79-2910000000-96991d9805c0c30dbaf4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 23V, positive	splash10-004i-9000000000-2b3b5490150f8c42c1ef	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4m-9201000000-1493642eda69722aa926	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-88db68411e5bedb3a55c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001k-0009000000-3ea7f1cea75ce9907e95	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00f2-0049000000-f01e41d62e6fdf3b791b	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

All Tissues
Mammary Gland

Pathways

Name	SMPDB/Pathwhiz	KEGG
Glycerolipid Metabolism		Not Available

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
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0011533

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003077

KNApSAcK ID

Not Available

Chemspider ID

110006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123409

PDB ID

Not Available

ChEBI ID

75455

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Hepatic triacylglycerol lipase

General function:: Involved in heparin binding
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin (By similarity).
Gene Name:: LIPC
Uniprot ID:: Q3SZ79
Molecular weight:: 56826.0

Reactions

DG(16:0/16:0/0:0) + Water → Palmitic acid + MG(0:0/16:0/0:0)	details
MG(0:0/16:0/0:0) + Water → Glycerol + Palmitic acid	details

Showing metabocard for MG(0:0/16:0/0:0) (BMDB0011533)

Structure for BMDB0011533 (MG(0:0/16:0/0:0))

Enzymes

Reactions