Showing metabocard for DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0) (BMDB0007712)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:42:52 UTC
Update Date2020-05-11 18:35:53 UTC
BMDB IDBMDB0007712
Secondary Accession Numbers
  • BMDB07712
Metabolite Identification
Common NameDG(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)
DescriptionDG(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/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)/18:2(9Z,12Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Osbondoyl-2-linoleoyl-sn-glycerolHMDB
Diacylglycerol(22:5/18:2)HMDB
DAG(40:7)HMDB
DiglycerideHMDB
DG(40:7)HMDB
DG(22:5/18:2)HMDB
DAG(22:5/18:2)HMDB
DiacylglycerolHMDB
1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycerolHMDB
Diacylglycerol(40:7)HMDB
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)Lipid Annotator
Chemical FormulaC43H70O5
Average Molecular Weight667.0129
Monoisotopic Molecular Weight666.52232535
IUPAC Name(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (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)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,25,27,31,33,41,44H,3-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t41-/m0/s1
InChI KeyJRWYXGSAPUEGDE-FAUBTCNBSA-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
logP9.14ALOGPS
logP13.03ChemAxon
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
Refractivity212.32 m³·mol⁻¹ChemAxon
Polarizability82.19 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 (Non-derivatized) - 70eV, Positivesplash10-01p9-2189144000-09931df817302084971dView in MoNA
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, Positivesplash10-03y0-1059004000-7c628ca03014c89e7d59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-2096131000-c8446658cce7510ea4ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01w0-1093130000-2bf8b3bc1b1dd6641578View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0039002000-082d3d11608f54697a4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-1029000000-68359274b1cad378a8dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-5089000000-cfbee350cb33e1f40c74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-1019207000-0cbbc0f8973c710f1ee4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0200-5029001000-abeeaa2e338342953d0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-4059000000-4eb59145cb673bc7ada7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xr-6374279000-7c303f3a0932823bee09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1393000000-7e801d69e295a0103a99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1293000000-f0362d6b0cd452529466View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-64b93739ea49f5c060aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009004000-f82a9b6569134370a5a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0009004000-3a1e500e4e631eabba28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-280b86e4414b53facf72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-280b86e4414b53facf72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0009601000-5db69070b2ff4307df7eView 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 IDHMDB0007712
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 Compound53478465
PDB IDNot Available
ChEBI ID89448
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available