Showing metabocard for DG(22:0/0:0/14:1n5) (BMDB0096404)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:41:20 UTC
Update Date2020-04-22 18:57:55 UTC
BMDB IDBMDB0096404
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(22:0/0:0/14:1n5)
DescriptionDG(22:0/0:0/14:1n5) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-Hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl docosanoic acidHMDB
DAG(36:1)HMDB
DAG(22:0/0:0/14:1W5)HMDB
Diacylglycerol(22:0/0:0/14:1W5)HMDB
DAG(22:0/0:0/14:1N5)HMDB
Diacylglycerol(36:1)HMDB
Diacylglycerol(22:0/0:0/14:1n5)HMDB
DiglycerideHMDB
DAG(22:0/0:0/14:1)HMDB
DiacylglycerolHMDB
Diacylglycerol(22:0/0:0/14:1)HMDB
DG(22:0/0:0/14:1)HMDB
1-Behenoyl-3-myristoleoyl-sn-glycerolHMDB
DG(22:0/0:0/14:1W5)HMDB
1-Docosanoyl-3-(9Z-tetradecenoyl)-sn-glycerolHMDB
DG(36:1)HMDB
DG(22:0/0:0/14:1n5)Lipid Annotator
Chemical FormulaC39H74O5
Average Molecular Weight623.016
Monoisotopic Molecular Weight622.553625483
IUPAC Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl docosanoate
Traditional Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h25,27,37,40H,3-24,26,28-36H2,1-2H3/b27-25-/t37-/m0/s1
InChI KeyHCDIWJAGOSRYFR-AIPHHTHBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.41ALOGPS
logP13.42ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity187.22 m³·mol⁻¹ChemAxon
Polarizability83.28 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, Positivesplash10-0kna-2196260000-a01c3f6b0d6a07751cd7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05i9-7667449000-b80d9e68404a57144b4cView 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(22:0/0:0/14:1n5),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-1089006000-d82acca8be9a8d23dcf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-3189121000-e7b0085228459c510e15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0631-3393140000-d5c1b3a8907c5e6c2fb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05i9-0098003000-b0ad21a51bcb6c2626c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05dr-2097000000-3312d1d76c4df0037ef6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05dr-5297000000-62c631483440055268d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1146109000-a507450a7fb5899344c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-3359003000-348b031d403855258373View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9753000000-f07ac56d16a4415c6076View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1083009000-2e989675ab6cd798d872View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-3069001000-212cfa09ceaf2bec0c88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05dr-3598000000-fcfd49d60351ebd31059View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056089
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098549
KNApSAcK IDNot Available
Chemspider ID74854450
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801801
PDB IDNot Available
ChEBI ID171010
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available