Bovine Metabolome Database: Showing metabocard for MG(16:0/0:0/0:0) (BMDB0011564)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:20:50 UTC

Update Date

2020-05-11 19:18:38 UTC

BMDB ID

BMDB0011564

Secondary Accession Numbers

BMDB11564

Metabolite Identification

Common Name

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

Description

MG(16:0/0:0/0:0) 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(16:0/0:0/0:0) is made up of one hexadecanoyl(R1).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-1-O-Hexadecanoylglycerol	ChEBI
(2S)-1-O-Palmitoylglycerol	ChEBI
(S)-1-Monopalmitin	ChEBI
(S)-2,3-Dihydroxypropyl N-hexadecanoate	ChEBI
MG (16:0/0:0/0:0)	ChEBI
sn-1-Palmitoylmonoglyceride	ChEBI
sn-1-Palmitoylmonoglycerol	ChEBI
(S)-2,3-Dihydroxypropyl N-hexadecanoic acid	Generator
1-Glyceryl hexadecanoate	HMDB
Palmitoyl glycerol, (+,-)-isomer	HMDB
rac-1(3)-Palmitoyl glycerol	HMDB
1-Monohexadecanoylglycerol	HMDB
1-Monohexadecanoyl-rac-glycerol	HMDB
1-Monopalmitin	HMDB
Palmitoyl glycerol	HMDB
Palmitoyl glycerol, hexadecanoic-1-(14)C-labeled CPD, (R)-isomer	HMDB
1-Hexadecanoylglycerol	HMDB
1-Palmitoylglycerol	HMDB
2,3-Dihydroxypropyl hexadecanoate	HMDB
alpha-Monopalmitin	HMDB
Glycerol 1-monopalmitate	HMDB
Glycerol 1-palmitate	HMDB
Glycerol 3-palmitate	HMDB
Glyceryl palmitate	HMDB
Hexadecanoic acid, 2,3-dihydroxypropyl ester	HMDB
Palmitic acid alpha-monoglyceride	HMDB
Palmitin, 1-mono	HMDB
Glycerol 1-hexadecanoic acid	HMDB
2,3-Dihydroxypropyl hexadecanoic acid	HMDB
a-Monopalmitin	HMDB
Α-monopalmitin	HMDB
Glycerol 1-monopalmitic acid	HMDB
Glycerol 1-palmitic acid	HMDB
Glycerol 3-palmitic acid	HMDB
Glyceryl palmitic acid	HMDB
Hexadecanoate, 2,3-dihydroxypropyl ester	HMDB
Palmitate a-monoglyceride	HMDB
Palmitate alpha-monoglyceride	HMDB
Palmitate α-monoglyceride	HMDB
Palmitic acid a-monoglyceride	HMDB
Palmitic acid α-monoglyceride	HMDB
(+-)-2,3-Dihydroxypropyl hexadecanoate	HMDB
(1)-2,3-Dihydroxypropyl palmitate	HMDB
(C16-C22)Trialkyl glyceride	HMDB
(S)-2,3-Dihydroxypropyl palmitate	HMDB
1,2,3-Propanetriol 1-hexandecanoyl ester	HMDB
1-Hexadecanoyl-sn-glycerol	HMDB
1-mono-Palmitin	HMDB
1-MONOPALMITOYL-rac-glycerol	HMDB
1-Monopalmitoylglycerol	HMDB
1-O-Hexadecanoylglycerol	HMDB
2,3-Dihydroxypropyl ester(.+/-.)-hexadecanoic acid	HMDB
2,3-Dihydroxypropyl palmitate	HMDB
alpha -Monopalmitin	HMDB
DL-alpha-Palmitin	HMDB
Glycerol 1-monohexadecanoate	HMDB
Glycerol alpha -palmitate	HMDB
Glycerol palmitate	HMDB
Glyceryl monopalmitate	HMDB
Hexadecanoic acid, 2,3-bishydroxy propyl ester	HMDB
Hexadexanoic acid 2,3-dihydroxypropyl ester	HMDB
L-(-)-alpha-Monopalmitin	HMDB
Monopalmitin	HMDB
Palmitic acid alpha -monoglyceride	HMDB
Palmitin, 1-mono- (8ci)	HMDB
rac-1-Palmitoylglycerol	HMDB
rac-Glycerol 1-palmitate	HMDB
Glycerol 1-hexadecanoate	HMDB
(±)-1-hexadecanoylglycerol	HMDB
(±)-1-monopalmitin	HMDB
(±)-1-O-hexadecanoylglycerol	HMDB
1-Glycerol hexadecanoates	HMDB
1-Glyceryl monohexadecanoate	HMDB
1-O-Palmitoyl-DL-glycerol	HMDB
1-O-Palmitoylglycerol	HMDB
1-Palmitoyl-rac-glycerol	HMDB
DL-1-Monopalmitin	HMDB
Hexadecanoic acid alpha-monoglyceride	HMDB
Hexadecanoic acid α-monoglyceride	HMDB

Chemical Formula

C₁₉H₃₈O₄

Average Molecular Weight

330.5026

Monoisotopic Molecular Weight

330.277009704

IUPAC Name

(2S)-2,3-dihydroxypropyl hexadecanoate

Traditional Name

(2S)-2,3-dihydroxypropyl hexadecanoate

CAS Registry Number

32899-41-5

SMILES

[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1

InChI Key

QHZLMUACJMDIAE-SFHVURJKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-acyl-sn-glycerol (CHEBI:75542 )
1-monopalmitoylglycerol (CHEBI:75542 )
monoacylglycerol 16:0 (CHEBI:75542 )
Monoacylglycerols (LMGL01010009 )

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	5.73	ALOGPS
logP	5.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.62	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	42.31 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	splash10-0zmi-9781100000-643946c96e7c9a486a11	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	splash10-0002-0009000000-88db68411e5bedb3a55c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-88db68411e5bedb3a55c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dk2-0069000000-4cd25b8eb39adecd2a0d	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, Negative	splash10-0550-9066000000-78af63eb52ddf9b0ac3c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052u-8090000000-220a7d02ad345f51897f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-5690000000-51b2b64e2130bad51e8d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ei-2389000000-2c0af96214a3ce74dc03	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06tr-9342000000-dd91d178a3d73619f3f1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-3109eaa4295582af27b4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-4df7dd7681471e9d0873	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0009000000-4df7dd7681471e9d0873	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-9005000000-f3dbf30f4ae866c98cfd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-b1b02dccfe951d4c740d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-b1b02dccfe951d4c740d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08h0-0089000000-814ad25b0adf991e28f2	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

All Tissues
Liver
Mammary Gland

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
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31867104	details
Liver	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
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0011564

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028277

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-8508

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084463

PDB ID

Not Available

ChEBI ID

75542

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for MG(16:0/0:0/0:0) (BMDB0011564)

Structure for BMDB0011564 (MG(16:0/0:0/0:0))