Bovine Metabolome Database: Showing metabocard for DG(22:1(13Z)/16:1(9Z)/0:0) (BMDB0007621)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:41:02 UTC

Update Date

2020-05-11 18:34:37 UTC

BMDB ID

BMDB0007621

Secondary Accession Numbers

BMDB07621

Metabolite Identification

Common Name

DG(22:1(13Z)/16:1(9Z)/0:0)

Description

DG(22:1(13Z)/16:1(9Z)/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)/16:1(9Z)/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-palmitoleoyl-sn-glycerol	HMDB
DAG(22:1/16:1)	HMDB
DAG(22:1N9/16:1N7)	HMDB
DAG(22:1W9/16:1W7)	HMDB
DAG(38:2)	HMDB
DG(22:1/16:1)	HMDB
DG(22:1N9/16:1N7)	HMDB
DG(22:1W9/16:1W7)	HMDB
DG(38:2)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(22:1/16:1)	HMDB
Diacylglycerol(22:1n9/16:1n7)	HMDB
Diacylglycerol(22:1W9/16:1W7)	HMDB
Diacylglycerol(38:2)	HMDB
Diglyceride	HMDB
1-(13Z-Docosenoyl)-2-(9Z-hexadecenoyl)-sn-glycerol	HMDB
DG(22:1(13Z)/16:1(9Z)/0:0)	Lipid Annotator

Chemical Formula

C₄₁H₇₆O₅

Average Molecular Weight

649.0391

Monoisotopic Molecular Weight

648.569275542

IUPAC Name

(2S)-2-[(9Z)-hexadec-9-enoyloxy]-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)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C41H76O5/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/h14,16-18,39,42H,3-13,15,19-38H2,1-2H3/b16-14-,18-17-/t39-/m0/s1

InChI Key

MOOFSNCSOBPSIA-NFIJARSKSA-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	10.47	ALOGPS
logP	13.95	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	38	ChemAxon
Refractivity	197.54 m³·mol⁻¹	ChemAxon
Polarizability	84.81 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)/16:1(9Z)/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-0000009000-9cb3686d663a4e72a34a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pk-0009004000-fcc9ca35a4e0bb19350e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0292-0009004000-afe26d341aef3249b226	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-93512236614722647238	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pk-0009004000-a305824d5d3dc66c98a6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0292-0009004000-ab2a224e1650b941f81b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1055109000-8efb026380aed5a08f3e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3049001000-5f3cebfa9c8a1016e592	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-3469000000-7c6533782f8bb5306a33	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000b-3475219000-8d0eacd86c042d19f48e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-5985002000-79dd710b50050fd707a0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0072-9556100000-c1ec3d8d51f8c9583b95	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000009000-faa4fc25642155575980	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-faa4fc25642155575980	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0160-0019701000-01ab72d8c725b27227ae	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

HMDB0007621

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024814

KNApSAcK ID

Not Available

Chemspider ID

24766294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478386

PDB ID

Not Available

ChEBI ID

89833

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for DG(22:1(13Z)/16:1(9Z)/0:0) (BMDB0007621)

Structure for BMDB0007621 (DG(22:1(13Z)/16:1(9Z)/0:0))