Showing metabocard for DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) (BMDB0007150)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:31:35 UTC
Update Date2020-05-21 16:26:26 UTC
BMDB IDBMDB0007150
Secondary Accession Numbers
  • BMDB07150
Metabolite Identification
Common NameDG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
DescriptionDG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2], also known as dg(16:1(9z)/22:6(4z,7z,10z,13z,16z,19z)/0:0)[iso2] or DAG(16:1/22:6), belongs to the class of organic compounds known as 1,2-dg(16:1(9z)/22:6(4z,7z,10z,13z,16z,19z)/0:0)[iso2]s. These are dg(16:1(9z)/22:6(4z,7z,10z,13z,16z,19z)/0:0)[iso2]s containing a glycerol acylated at positions 1 and 2. Thus, DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] is considered to be a diradylglycerol lipid molecule. DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In cattle, DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-palmitoleoyl-2-docosahexaenoyl-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(16:1/22:6)Lipid Annotator, HMDB
DG(38:7)Lipid Annotator, HMDB
DAG(38:7)Lipid Annotator, HMDB
DiglycerideLipid Annotator, HMDB
DAG(16:1/22:6)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)Lipid Annotator
DG(16:1/22:6)Lipid Annotator, HMDB
1-(9Z-hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(38:7)Lipid Annotator, HMDB
Chemical FormulaC41H66O5
Average Molecular Weight638.9597
Monoisotopic Molecular Weight638.491025222
IUPAC Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,39,42H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-38H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t39-/m0/s1
InChI KeyHVNZXEWOOPDEBR-DWOBMRGOSA-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
logP8.7ALOGPS
logP12.14ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity203.12 m³·mol⁻¹ChemAxon
Polarizability79.46 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 (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
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(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-e35648bd7441f03ca43dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01w0-0009004000-d0623375f4b3e914b213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06ri-0009004000-86e47f8a122529300162View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-a3bdf4283133ae4a6142View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-a3bdf4283133ae4a6142View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a60-0019701000-0f4563be6db2f2adfec1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-38ae02c951d911581b96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01w0-0009004000-a2d997be9da4867520bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06ri-0009004000-e5473f21fce7ceb27ed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1129038000-1a14c01ff5e9ca2db805View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-1039010000-320fffdfa2a259afd863View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ei-1359000000-2783addbbcd5430a85d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0036009000-aa25af6140927e563c18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-4095001000-3e609e76cd6bc1448ecbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zg0-4295000000-bde7ee44e8099c46dc23View 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 IDHMDB0007150
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7822789
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543839
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(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) → Cytidine monophosphate + PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))details