Bovine Metabolome Database: Showing metabocard for DG(20:1(11Z)/24:1(15Z)/0:0) (BMDB0007413)

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 23:36:51 UTC

Update Date

2020-05-21 16:26:41 UTC

BMDB ID

BMDB0007413

Secondary Accession Numbers

BMDB07413

Metabolite Identification

Common Name

DG(20:1(11Z)/24:1(15Z)/0:0)

Description

DG(20:1(11Z)/24:1(15Z)/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)/24:1(15Z)/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
1-Eicosenoyl-2-nervonoyl-sn-glycerol	HMDB
DAG(20:1/24:1)	HMDB
DAG(20:1N9/24:1N9)	HMDB
DAG(20:1W9/24:1W9)	HMDB
DAG(44:2)	HMDB
DG(20:1/24:1)	HMDB
DG(20:1N9/24:1N9)	HMDB
DG(20:1W9/24:1W9)	HMDB
DG(44:2)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(20:1/24:1)	HMDB
Diacylglycerol(20:1n9/24:1n9)	HMDB
Diacylglycerol(20:1W9/24:1W9)	HMDB
Diacylglycerol(44:2)	HMDB
Diglyceride	HMDB
1-(11-Eicosenoyl)-2-(15Z-tetracosanoyl)-sn-glycerol	HMDB
DG(20:1(11Z)/24:1(15Z)/0:0)	Lipid Annotator

Chemical Formula

C₄₇H₈₈O₅

Average Molecular Weight

733.1986

Monoisotopic Molecular Weight

732.663175926

IUPAC Name

(2S)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C47H88O5/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/h17-20,45,48H,3-16,21-44H2,1-2H3/b19-17-,20-18-/t45-/m0/s1

InChI Key

DOBBBDWFEQVEFW-DZSRQPACSA-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	10.84	ALOGPS
logP	16.61	ChemAxon
logS	-7.9	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	44	ChemAxon
Refractivity	225.14 m³·mol⁻¹	ChemAxon
Polarizability	98.01 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, Positive	splash10-0udi-0000000900-0a989f33a0ba2d416890	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-0009900900-b30d79bfd66c10790d19	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gi0-0009900900-4e0337895631fa467767	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-1f531e6d5a061805cd02	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000900-1f531e6d5a061805cd02	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-0009600100-dcbf75399ac4e41866d0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ls-2229210700-4b1a09119bbc6a25b25d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1119100100-a8a01862471559b7d506	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006w-8659200000-48bfa37cc8b02529b453	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000600-84430a805c3ecdb8f0b7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0abc-3019100100-2c42960bd46df9ef5822	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-2329000000-1bdbf01eefbec82b2ffd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-91ce4e02f11b7347d7f9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-0008800900-aecd15f05d3e0fd50cf2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gi0-0008800900-341c86a2cae2330e68e9	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)/24:1(15Z)/24:1(15Z))		Not Available
Phosphatidylcholine Biosynthesis PC(20:1(11Z)/24:1(15Z))		Not Available
Phosphatidylethanolamine Biosynthesis PE(20:1(11Z)/24:1(15Z))		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

HMDB0007413

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024606

KNApSAcK ID

Not Available

Chemspider ID

24766126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478218

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)/24:1(15Z)/0:0) → Cytidine monophosphate + PE(20:1(11Z)/24:1(15Z))	details

Showing metabocard for DG(20:1(11Z)/24:1(15Z)/0:0) (BMDB0007413)

Structure for BMDB0007413 (DG(20:1(11Z)/24:1(15Z)/0:0))

Enzymes

Reactions