Showing metabocard for DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z)/0:0) (BMDB0007725)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:43:08 UTC
Update Date2020-05-11 18:36:04 UTC
BMDB IDBMDB0007725
Secondary Accession Numbers
  • BMDB07725
Metabolite Identification
Common NameDG(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z)/0:0)
DescriptionDG(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z)/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(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Docosapentaenoyl-2-erucoyl-sn-glycerolHMDB
1-Osbondoyl-2-erucoyl-sn-glycerolHMDB
DAG(22:5/22:1)HMDB
DAG(22:5N6/22:1N9)HMDB
DAG(22:5W6/22:1W9)HMDB
DAG(44:6)HMDB
DG(22:5/22:1)HMDB
DG(22:5N6/22:1N9)HMDB
DG(22:5W6/22:1W9)HMDB
DG(44:6)HMDB
DiacylglycerolHMDB
Diacylglycerol(22:5/22:1)HMDB
Diacylglycerol(22:5n6/22:1n9)HMDB
Diacylglycerol(22:5W6/22:1W9)HMDB
Diacylglycerol(44:6)HMDB
DiglycerideHMDB
1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-(13Z-docosenoyl)-sn-glycerolHMDB
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z)/0:0)Lipid Annotator
Chemical FormulaC47H80O5
Average Molecular Weight725.1351
Monoisotopic Molecular Weight724.60057567
IUPAC Name(2S)-2-[(13Z)-docos-13-enoyloxy]-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,35,37,45,48H,3-10,12,14-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3/b13-11-,19-17-,20-18-,25-23-,31-29-,37-35-/t45-/m0/s1
InChI KeyRORUDEHEHQYSRX-ZJSWZRKESA-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 DescriptorsNot Available
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
logP10.38ALOGPS
logP15.17ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity229.61 m³·mol⁻¹ChemAxon
Polarizability92.05 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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-918249158af884756489View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052t-0009000400-7e98ffb8aaa06283efa9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000n-0009000400-7ebcffdb643c0a708bb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0008200900-d0808ba677a6b0d36fd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00g0-3009000000-80b2867e1228d85bea13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ti-3009000000-6a7b21166d553a85f62aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-5204232900-a48357885fb60a5f038dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-2019020100-29cb0feabd0360738a4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e9-2529010000-b4c9d1ce2859d18cae98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-157209e6ccc435589404View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052t-0009000400-51250b6d667d584c0d83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000n-0009000400-db1eb4644188028623f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-d89173ffe95edd5ac785View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-d89173ffe95edd5ac785View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0b90-0001900000-fd8e40c3b973a99bbbe1View 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 IDHMDB0007725
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024918
KNApSAcK IDNot Available
Chemspider ID24766386
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478478
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available