Bovine Metabolome Database: Showing metabocard for DG(22:1(13Z)/16:0/0:0) (BMDB0007620)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:41:01 UTC

Update Date

2020-05-11 18:34:37 UTC

BMDB ID

BMDB0007620

Secondary Accession Numbers

BMDB07620

Metabolite Identification

Common Name

DG(22:1(13Z)/16:0/0:0)

Description

DG(22:1(13Z)/16:0/0:0) 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(22:1(13Z)/16:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Erucoyl-2-palmitoyl-sn-glycerol	HMDB
DAG(22:1/16:0)	HMDB
DAG(22:1N9/16:0)	HMDB
DAG(22:1W9/16:0)	HMDB
DAG(38:1)	HMDB
DG(22:1/16:0)	HMDB
DG(22:1N9/16:0)	HMDB
DG(22:1W9/16:0)	HMDB
DG(38:1)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(22:1/16:0)	HMDB
Diacylglycerol(22:1n9/16:0)	HMDB
Diacylglycerol(22:1W9/16:0)	HMDB
Diacylglycerol(38:1)	HMDB
Diglyceride	HMDB
1-(13Z-Docosenoyl)-2-hexadecanoyl-sn-glycerol	HMDB
DG(22:1(13Z)/16:0/0:0)	Lipid Annotator

Chemical Formula

C₄₁H₇₈O₅

Average Molecular Weight

651.055

Monoisotopic Molecular Weight

650.584925606

IUPAC Name

(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (13Z)-docos-13-enoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h17-18,39,42H,3-16,19-38H2,1-2H3/b18-17-/t39-/m0/s1

InChI Key

RXOTVNUQJAJLLR-VAINBGCVSA-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	10.52	ALOGPS
logP	14.31	ChemAxon
logS	-7.6	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	39	ChemAxon
Refractivity	196.42 m³·mol⁻¹	ChemAxon
Polarizability	86.54 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 GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(22:1(13Z)/16:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-41a111147518b48db160	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03eb-0009004000-c4e74dafa082d5f468d4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xt-0009004000-1ea0ad578a2d17231d6f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-1049207000-7aa4fd9ab3fd7cabbb74	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-3089001000-50e6045d55f0e01f9850	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-2289000000-bf42aaa4a23fd71c05d9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-9359ef56bc4c032da2a6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03eb-0009004000-fd1e73e362dafd1b5075	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xt-0009004000-ec36d7ea68e3101ebdd6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000009000-4127af242e0db0c15575	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-4127af242e0db0c15575	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0150-0019701000-d5563208b2a4ff964083	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f80-3495108000-dd6d0a92164a36d5c08f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01w0-3896002000-169d930b368e817c621c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002r-9765000000-e0d19403f2bd7fc067f8	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

HMDB0007620

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024813

KNApSAcK ID

Not Available

Chemspider ID

24766293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478385

PDB ID

Not Available

ChEBI ID

89834

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for DG(22:1(13Z)/16:0/0:0) (BMDB0007620)

Structure for BMDB0007620 (DG(22:1(13Z)/16:0/0:0))