Showing metabocard for DG(22:4(7Z,10Z,13Z,16Z)/22:0/0:0) (BMDB0007695)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:42:32 UTC
Update Date2020-05-11 18:35:39 UTC
BMDB IDBMDB0007695
Secondary Accession Numbers
  • BMDB07695
Metabolite Identification
Common NameDG(22:4(7Z,10Z,13Z,16Z)/22:0/0:0)
DescriptionDG(22:4(7Z,10Z,13Z,16Z)/22:0/0:0) 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(22:4(7Z,10Z,13Z,16Z)/22:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Adrenoyl-2-behenoyl-sn-glycerolHMDB
DAG(22:4/22:0)HMDB
DAG(22:4N6/22:0)HMDB
DAG(22:4W6/22:0)HMDB
DAG(44:4)HMDB
DG(22:4/22:0)HMDB
DG(22:4N6/22:0)HMDB
DG(22:4W6/22:0)HMDB
DG(44:4)HMDB
DiacylglycerolHMDB
Diacylglycerol(22:4/22:0)HMDB
Diacylglycerol(22:4n6/22:0)HMDB
Diacylglycerol(22:4W6/22:0)HMDB
Diacylglycerol(44:4)HMDB
DiglycerideHMDB
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-docosanoyl-sn-glycerolHMDB
DG(22:4(7Z,10Z,13Z,16Z)/22:0/0:0)Lipid Annotator
Chemical FormulaC47H84O5
Average Molecular Weight729.1669
Monoisotopic Molecular Weight728.631875798
IUPAC Name(2S)-2-(docosanoyloxy)-3-hydroxypropyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C47H84O5/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/h11,13,17,19,23,25,29,31,45,48H,3-10,12,14-16,18,20-22,24,26-28,30,32-44H2,1-2H3/b13-11-,19-17-,25-23-,31-29-/t45-/m0/s1
InChI KeyPYYXVNXFDGGUSU-GSZVSBQJSA-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
logP10.74ALOGPS
logP15.89ChemAxon
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 Count42ChemAxon
Refractivity227.38 m³·mol⁻¹ChemAxon
Polarizability95.09 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, Positivesplash10-0002-0000000900-87fa0b8a80e34f648f7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p2-0009000400-4d350be3576c6a1c43ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-0009000400-cd4394d391978f6335c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-3d176dd72e2a86160706View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-3d176dd72e2a86160706View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xr-0001900000-ba0f959d0149e67312d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-3079377e63427db38714View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p2-0009000400-302b5a52d511f666988aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-0009000400-d9d7f4989d8f918e9cb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6305200900-716562b6fdd1ea6d68f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-2119100100-4aba4b2783bd2790984fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00yi-4619000000-3aadb8d9c83dcfad84fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1007200900-214a66d3e6939e2cb51cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ei-2009000000-f1a5971bd15f4ea35a7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2009000000-f78689ab5ed662207308View 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 IDHMDB0007695
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024888
KNApSAcK IDNot Available
Chemspider ID24766359
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478451
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available