Showing metabocard for DG(15:0/20:2(11Z,14Z)/0:0) (BMDB0007080)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
Record Information
Version1.0
Creation Date2016-09-30 23:30:06 UTC
Update Date2020-05-21 16:27:34 UTC
BMDB IDBMDB0007080
Secondary Accession Numbers
  • BMDB07080
Metabolite Identification
Common NameDG(15:0/20:2(11Z,14Z)/0:0)
DescriptionDG(15:0/20:2(11Z,14Z)/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(15:0/20:2(11Z,14Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-eicosadienoyl-sn-glycerolHMDB
DG(15:0/20:2)HMDB
DAG(15:0/20:2)HMDB
DG(35:2)HMDB
DiglycerideHMDB
Diacylglycerol(35:2)HMDB
Diacylglycerol(15:0/20:2)HMDB
DiacylglycerolHMDB
1-Pentadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycerolHMDB
DAG(35:2)HMDB
DG(15:0/20:2(11Z,14Z)/0:0)Lipid Annotator
Chemical FormulaC38H70O5
Average Molecular Weight606.9594
Monoisotopic Molecular Weight606.52232535
IUPAC Name(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36,39H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-/m0/s1
InChI KeyMNZKISJSRMZONY-LCEPSDQBSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.14ALOGPS
logP12.61ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity183.74 m³·mol⁻¹ChemAxon
Polarizability78.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0h91-5951305000-2fdd953ed1875fcff69bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(15:0/20:2(11Z,14Z)/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-7843e45d46fa0a0ad8b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014t-0099063000-543aa28d2678a6c91d29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bb-0099017000-97906b077806519e3f80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-609781f216e98e0e6e87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014t-0099063000-b598750da8a8072665dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bb-0099017000-d097fb2c62106d1dc317View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-3096045000-2173064e8f52e5400b3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2291000000-81150b1075dc6cbd4debView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5393000000-30d9d1df2fe513f9ec64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3069008000-49db6398e400a5a9932cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-2091000000-1108ac572aa0b55c409dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-2294000000-fff12ea6248c9f14195eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-95ba1f3b2371c55801d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-95ba1f3b2371c55801d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e0-0009000000-42823ccd63177c79f314View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0007080
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478009
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot 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(15:0/20:2(11Z,14Z)/0:0) → Cytidine monophosphate + PE(15:0/20:2(11Z,14Z))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(15:0/20:2(11Z,14Z)/0:0) + 5Z,8Z,11Z,14Z-eicosatetraenonyl-CoA → TG(15:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6] + Coenzyme Adetails
DG(15:0/20:2(11Z,14Z)/0:0) + Docosanoyl-CoA → TG(15:0/20:2n6/22:0) + Coenzyme Adetails
DG(15:0/20:2(11Z,14Z)/0:0) + Erucoyl-CoA → TG(15:0/20:2n6/22:1(13Z)) + Coenzyme Adetails
DG(15:0/20:2(11Z,14Z)/0:0) + Clupanodonyl CoA → TG(15:0/20:2n6/22:5(7Z,10Z,13Z,16Z,19Z)) + Coenzyme Adetails
DG(15:0/20:2(11Z,14Z)/0:0) + Tetracosanoyl-CoA → TG(15:0/20:2n6/24:0) + Coenzyme Adetails