Bovine Metabolome Database: Showing metabocard for DG(14:0/15:0/0:0) (BMDB0007010)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:28:42 UTC

Update Date

2020-05-21 16:27:19 UTC

BMDB ID

BMDB0007010

Secondary Accession Numbers

BMDB07010

Metabolite Identification

Common Name

DG(14:0/15:0/0:0)

Description

DG(14:0/15:0/0:0) 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(14:0/15:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diacylglycerol(29:0)	Lipid Annotator, HMDB
Diacylglycerol(14:0/15:0)	Lipid Annotator, HMDB
DG(29:0)	Lipid Annotator, HMDB
DAG(14:0/15:0)	Lipid Annotator, HMDB
Diglyceride	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator, HMDB
DAG(29:0)	Lipid Annotator, HMDB
DG(14:0/15:0)	Lipid Annotator, HMDB
1-myristoyl-2-pentadecanoyl-sn-glycerol	Lipid Annotator, HMDB
1-tetradecanoyl-2-pentadecanoyl-sn-glycerol	Lipid Annotator, HMDB
DG(14:0/15:0/0:0)	Lipid Annotator

Chemical Formula

C₃₂H₆₂O₅

Average Molecular Weight

526.8317

Monoisotopic Molecular Weight

526.459725094

IUPAC Name

(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl pentadecanoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1

InChI Key

UWIIGCBFEBKNOZ-PMERELPUSA-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	9.4	ALOGPS
logP	10.67	ChemAxon
logS	-7.3	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	31	ChemAxon
Refractivity	153.9 m³·mol⁻¹	ChemAxon
Polarizability	68.25 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	splash10-0ab9-5569680000-a21ebf9b525a4fb8acfa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-74228c3565c9006fde85	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052t-0090040000-0ba82f4e5ccf64794134	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000n-0090040000-426ba03c94979b64e1b3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1290040000-03d79361d4b8ef555e93	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004s-4390010000-832da442e982f0074f8b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9560000000-22afb35cbaf45cc7c340	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1091050000-3700aedd5cf1eb5f765f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bc-1090000000-1e6de6cb6fd918c5f608	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056u-0290000000-68e85c27c2ab97187b4e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-bb0396d1195b3bfd82cd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052t-0090040000-1c03fd8125855c8bea90	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000n-0090040000-fb9aa403f1145de6d903	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000090000-de32c1ca43abab70e8b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000090000-de32c1ca43abab70e8b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ai0-0019000000-8156ece67b16904fedbc	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

All Tissues

Pathways

Name	SMPDB/Pathwhiz	KEGG
De Novo Triacylglycerol Biosynthesis TG(14:0/15:0/15:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/15:0/16:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/15:0/16:1(9Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/15:0/18:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/15:0/18:1(11Z))		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

HMDB0007010

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024204

KNApSAcK ID

Not Available

Chemspider ID

24765844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477949

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(14:0/15:0/0:0) → Cytidine monophosphate + PE(14:0/15:0)	details

Enzyme Details

2. Diacylglycerol O-acyltransferase 1

General function:: Not Available
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:: DGAT1
Uniprot ID:: Q8MK44
Molecular weight:: 55602.0

Reactions

DG(14:0/15:0/0:0) + Palmityl-CoA → TG(14:0/15:0/16:0) + Coenzyme A	details
DG(14:0/15:0/0:0) + Palmitoleyl CoA → TG(14:0/15:0/16:1(9Z)) + Coenzyme A	details
DG(14:0/15:0/0:0) + Stearoyl-CoA → TG(14:0/15:0/18:0) + Coenzyme A	details
DG(14:0/15:0/0:0) + Oleoyl-CoA → TG(14:0/15:0/18:1(9Z)) + Coenzyme A	details
DG(14:0/15:0/0:0) + Gamma-linolenoyl-CoA → TG(14:0/15:0/18:3(6Z,9Z,12Z)) + Coenzyme A	details
DG(14:0/15:0/0:0) + Eicosanoyl-CoA → TG(14:0/15:0/20:0) + Coenzyme A	details
DG(14:0/15:0/0:0) + Gondoyl-CoA → TG(14:0/15:0/20:1(11Z))[iso6] + Coenzyme A	details
DG(14:0/15:0/0:0) + 5Z,8Z,11Z,14Z-eicosatetraenonyl-CoA → TG(14:0/15:0/20:4(5Z,8Z,11Z,14Z)) + Coenzyme A	details
DG(14:0/15:0/0:0) + Docosanoyl-CoA → TG(14:0/15:0/22:0) + Coenzyme A	details
DG(14:0/15:0/0:0) + Erucoyl-CoA → TG(14:0/15:0/22:1(13Z)) + Coenzyme A	details
DG(14:0/15:0/0:0) + Clupanodonyl CoA → TG(14:0/15:0/22:5(7Z,10Z,13Z,16Z,19Z)) [iso6] + Coenzyme A	details
DG(14:0/15:0/0:0) + Tetracosanoyl-CoA → TG(14:0/15:0/24:0) + Coenzyme A	details

Showing metabocard for DG(14:0/15:0/0:0) (BMDB0007010)

Structure for BMDB0007010 (DG(14:0/15:0/0:0))

Enzymes

Reactions

Reactions