Bovine Metabolome Database: Showing metabocard for DG(22:0/20:1(11Z)/0:0) (BMDB0007601)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:40:37 UTC

Update Date

2020-05-11 18:34:21 UTC

BMDB ID

BMDB0007601

Secondary Accession Numbers

BMDB07601

Metabolite Identification

Common Name

DG(22:0/20:1(11Z)/0:0)

Description

DG(22:0/20:1(11Z)/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(22:0/20:1(11Z)/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-Behenoyl-2-eicosenoyl-sn-glycerol	HMDB
Diacylglycerol(22:0/20:1)	HMDB
DAG(42:1)	HMDB
DG(42:1)	HMDB
DAG(22:0/20:1)	HMDB
Diglyceride	HMDB
Diacylglycerol	HMDB
DG(22:0/20:1)	HMDB
Diacylglycerol(42:1)	HMDB
1-Docosanoyl-2-(11-eicosenoyl)-sn-glycerol	HMDB
DG(22:0/20:1(11Z)/0:0)	Lipid Annotator

Chemical Formula

C₄₅H₈₆O₅

Average Molecular Weight

707.1613

Monoisotopic Molecular Weight

706.647525862

IUPAC Name

(2S)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propyl docosanoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C45H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20,43,46H,3-17,19,21-42H2,1-2H3/b20-18-/t43-/m0/s1

InChI Key

ZCXZDZBYZZXYMA-QGWKGAMHSA-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	10.77	ALOGPS
logP	16.09	ChemAxon
logS	-7.7	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	43	ChemAxon
Refractivity	214.83 m³·mol⁻¹	ChemAxon
Polarizability	95.28 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	splash10-00di-0000000900-015317c8359692a7e8a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014t-0009003100-400256e1a14e877c54dd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bb-0009000300-e9153d81a31aa4a6ea1a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mo-1098002500-3678b88c4c6fe567f032	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-1396001000-979cffca445958a618a2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-6779000000-da7f04b0ea15726b304e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000900-77b49398252260036544	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000900-77b49398252260036544	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0150-0009600100-502355532c27af995ec0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1009200700-1cb1324bfdcb4313693d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-1009000000-b0badbd1b2ec41ab4257	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059i-1119000000-dcc73fe7f075d7d8973f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-bbabbadc5a75f85bb41e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014t-0009003100-f7f82fdaeb34b19af78e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bb-0009000300-d75836898d4047bcfaa9	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

HMDB0007601

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024794

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

53478372

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for DG(22:0/20:1(11Z)/0:0) (BMDB0007601)

Structure for BMDB0007601 (DG(22:0/20:1(11Z)/0:0))