Bovine Metabolome Database: Showing metabocard for DG(20:1(11Z)/24:0/0:0) (BMDB0007412)

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

Record Information

Version

1.0

Creation Date

2016-09-30 23:36:50 UTC

Update Date

2020-05-21 16:26:41 UTC

BMDB ID

BMDB0007412

Secondary Accession Numbers

BMDB07412

Metabolite Identification

Common Name

DG(20:1(11Z)/24:0/0:0)

Description

DG(20:1(11Z)/24:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(20:1(11Z)/24:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diacylglycerol(20:1/24:0)	HMDB
DG(44:1)	HMDB
DAG(44:1)	HMDB
Diacylglycerol(44:1)	HMDB
Diglyceride	HMDB
Diacylglycerol	HMDB
DAG(20:1/24:0)	HMDB
DG(20:1/24:0)	HMDB
1-(11-Eicosenoyl)-2-tetracosanoyl-sn-glycerol	HMDB
1-Eicosenoyl-2-lignoceroyl-sn-glycerol	HMDB
DG(20:1(11Z)/24:0/0:0)	Lipid Annotator

Chemical Formula

C₄₇H₉₀O₅

Average Molecular Weight

735.2145

Monoisotopic Molecular Weight

734.67882599

IUPAC Name

(2S)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl tetracosanoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20,45,48H,3-17,19,21-44H2,1-2H3/b20-18-/t45-/m0/s1

InChI Key

MOPXVXUEFWXBFK-YNNWIYJUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
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

Not Available

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	10.85	ALOGPS
logP	16.98	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	224.03 m³·mol⁻¹	ChemAxon
Polarizability	99.74 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 (TMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053r-0009000400-faae4b0ba6fe657445f5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0avm-2019100100-9c950cf8e4c7d114ba14	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-1129000000-557367e9a6362ee34e8a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-a71aaa6fb3e10457c401	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-0009900900-9bb956d05416204eadda	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gdi-0009900900-2ff9f65e580f2822badf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-aa565a65b652b3004744	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000900-aa565a65b652b3004744	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000k-0009600100-eb5fb216a0a8d395d623	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-1119300700-8c8694ce1b1889d0586a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1119100100-72ebf65fadd583db7a52	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufu-7829200000-0a819577a5c84afb881d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-761ef4df176044482b7b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-0008800900-060dfaf4364a2fe3ae54	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gdi-0008800900-b99929cac0538df164ea	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

All Tissues

Pathways

Name	SMPDB/Pathwhiz	KEGG
De Novo Triacylglycerol Biosynthesis TG(20:1(11Z)/24:0/24:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(20:1(11Z)/24:0/24:1(15Z))		Not Available
Phosphatidylcholine Biosynthesis PC(20:1(11Z)/24:0)		Not Available
Phosphatidylethanolamine Biosynthesis PE(20:1(11Z)/24:0)		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

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0007412

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024605

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478217

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Ethanolaminephosphotransferase 1

General function:: Involved in ethanolaminephosphotransferase activity
Specific function:: Catalyzes phosphatidylethanolamine biosynthesis from CDP-ethanolamine. It thereby plays a central role in the formation and maintenance of vesicular membranes. Involved in the foramtion of phosphatidylethanolamine via 'Kennedy' pathway (By similarity).
Gene Name:: SELENOI
Uniprot ID:: Q17QM4
Molecular weight:: 45214.0

Reactions

CDP-Ethanolamine + DG(20:1(11Z)/24:0/0:0) → Cytidine monophosphate + PE(20:1(11Z)/24:0)	details

Showing metabocard for DG(20:1(11Z)/24:0/0:0) (BMDB0007412)

Structure for BMDB0007412 (DG(20:1(11Z)/24:0/0:0))

Enzymes

Reactions