Bovine Metabolome Database: Showing metabocard for DG(22:1(13Z)/14:0/0:0) (BMDB0007617)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:40:57 UTC

Update Date

2020-05-11 18:34:34 UTC

BMDB ID

BMDB0007617

Secondary Accession Numbers

BMDB07617

Metabolite Identification

Common Name

DG(22:1(13Z)/14:0/0:0)

Description

DG(22:1(13Z)/14:0/0:0) 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)/14:0/0:0) 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-myristoyl-sn-glycerol	HMDB
DAG(22:1/14:0)	HMDB
DAG(22:1N9/14:0)	HMDB
DAG(22:1W9/14:0)	HMDB
DAG(36:1)	HMDB
DG(22:1/14:0)	HMDB
DG(22:1N9/14:0)	HMDB
DG(22:1W9/14:0)	HMDB
DG(36:1)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(22:1/14:0)	HMDB
Diacylglycerol(22:1n9/14:0)	HMDB
Diacylglycerol(22:1W9/14:0)	HMDB
Diacylglycerol(36:1)	HMDB
Diglyceride	HMDB
1-(13Z-Docosenoyl)-2-tetradecanoyl-sn-glycerol	HMDB
DG(22:1(13Z)/14:0/0:0)	Lipid Annotator

Chemical Formula

C₃₉H₇₄O₅

Average Molecular Weight

623.0019

Monoisotopic Molecular Weight

622.553625478

IUPAC Name

(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (13Z)-docos-13-enoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h16-17,37,40H,3-15,18-36H2,1-2H3/b17-16-/t37-/m0/s1

InChI Key

JWFGFILKCCPCQY-DPTREUNKSA-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	10.34	ALOGPS
logP	13.42	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	37	ChemAxon
Refractivity	187.22 m³·mol⁻¹	ChemAxon
Polarizability	82.29 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 (1 TMS) - 70eV, Positive	splash10-00ec-6947448000-52331923b2ac4aec817b	View in MoNA
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)/14:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-fce9091ab20877af1859	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052t-0099009000-931a59ea5f76b1763ea3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000n-0099009000-9cc27c7d61d9c3fa8ded	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-1049208000-f70e882496eeefa24f08	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05br-3096001000-29938780c108397d2f62	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0550-2379000000-a3eb272bbd86d2fba0a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-8b1291422a70b2640ab8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-8b1291422a70b2640ab8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0b90-0019701000-013426eea28bc09e9d95	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-2592107000-8e2eccb9d9ee1f42fbfd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ka-4794102000-a825e4af89464d528bf5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ms-9663000000-1bdc792940481bd72609	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-bab9e83f09359631bc8f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052t-0088009000-184ffa81f3f88eac6f7a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000n-0088009000-7c13d9a495a671ea6b60	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

HMDB0007617

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024810

KNApSAcK ID

Not Available

Chemspider ID

24766290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478382

PDB ID

Not Available

ChEBI ID

89844

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for DG(22:1(13Z)/14:0/0:0) (BMDB0007617)

Structure for BMDB0007617 (DG(22:1(13Z)/14:0/0:0))