Bovine Metabolome Database: Showing metabocard for MG(0:0/16:1(9Z)/0:0) (BMDB0011534)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:20:15 UTC

Update Date

2020-05-11 19:18:14 UTC

BMDB ID

BMDB0011534

Secondary Accession Numbers

BMDB11534

Metabolite Identification

Common Name

MG(0:0/16:1(9Z)/0:0)

Description

MG(0:0/16:1(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(0:0/16:1(9Z)/0:0) is made up of one 9Z-hexadecenoyl(R2).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Palmitoleoyl-glycerol	ChEBI
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-(9Z-Hexadecenoyl)-rac-glycerol	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/16:1)	HMDB
MAG(0:0/16:1n7)	HMDB
MAG(0:0/16:1W7)	HMDB
MAG(16:1)	HMDB
MG(0:0/16:1)	HMDB
MG(0:0/16:1n7)	HMDB
MG(0:0/16:1W7)	HMDB
MG(16:1)	HMDB
MG(0:0/16:1(9Z)/0:0)	ChEBI

Chemical Formula

C₁₉H₃₆O₄

Average Molecular Weight

328.4867

Monoisotopic Molecular Weight

328.26135964

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-

InChI Key

CXUXMSACCLYMBI-FPLPWBNLSA-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:87254 )
monoacylglycerol 16:1 (CHEBI:87254 )

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	5.22	ALOGPS
logP	4.72	ChemAxon
logS	-4.6	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	17	ChemAxon
Refractivity	95.22 m³·mol⁻¹	ChemAxon
Polarizability	40.8 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 (Non-derivatized) - 70eV, Positive	splash10-0ae9-8890000000-cdc096cbbd2a3042969d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0l0i-7790100000-8267c3287f6eccdc6fc5	View in MoNA
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	splash10-004i-9067000000-7982cc272a0cd7ef494f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9241000000-4747305ca1130b7e313f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054p-9320000000-b5fac5e955d6f88583f5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fi0-7069000000-2ffe2f9b11ec131f10c6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0596-9042000000-e5db8add78348505e6df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9030000000-41380bc83b67aa8ea7de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-9041000000-c1fc5cf88250b3f3cc65	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-7090000000-91f06d2c4a3b8c7921dd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-7790000000-eb0051cea9499ac3ae0d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-a4ada7fd48cc8b3a3003	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-0009000000-61904e9642c4fcb5b724	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00i0-0079000000-8bd53ada09f6a2aa482d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-a585810fee02ab96f0dd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a90-0097000000-47ec6b89d7d43707f26b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bti-0094000000-8d3be7f0d1987df53c76	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-76220814874c9dd6bc6c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-76220814874c9dd6bc6c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbf-0093000000-7447e8c7b914495177a7	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

HMDB0011534

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028249

KNApSAcK ID

Not Available

Chemspider ID

24765769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480960

PDB ID

Not Available

ChEBI ID

87254

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for MG(0:0/16:1(9Z)/0:0) (BMDB0011534)

Structure for BMDB0011534 (MG(0:0/16:1(9Z)/0:0))