Showing metabocard for DG(15:0/0:0/20:1n9) (BMDB0096306)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:33:12 UTC
Update Date2020-04-22 18:57:17 UTC
BMDB IDBMDB0096306
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(15:0/0:0/20:1n9)
DescriptionDG(15:0/0:0/20:1n9) 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-(pentadecanoyloxy)propyl (11Z)-icos-11-enoic acidHMDB
Diacylglycerol(15:0/0:0/20:1)HMDB
DAG(35:1)HMDB
Diacylglycerol(35:1)HMDB
DG(15:0/0:0/20:1W9)HMDB
DiglycerideHMDB
DAG(15:0/0:0/20:1)HMDB
DG(35:1)HMDB
DAG(15:0/0:0/20:1W9)HMDB
DiacylglycerolHMDB
DG(15:0/0:0/20:1)HMDB
DAG(15:0/0:0/20:1N9)HMDB
1-Pentadecanoyl-3-eicosenoyl-sn-glycerolHMDB
Diacylglycerol(15:0/0:0/20:1n9)HMDB
Diacylglycerol(15:0/0:0/20:1W9)HMDB
1-Pentadecanoyl-3-(11-eicosenoyl)-sn-glycerolHMDB
DG(15:0/0:0/20:1n9)Lipid Annotator
Chemical FormulaC38H72O5
Average Molecular Weight608.989
Monoisotopic Molecular Weight608.537975418
IUPAC Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate
Traditional Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,36,39H,3-16,19-35H2,1-2H3/b18-17-/t36-/m1/s1
InChI KeyPFSLVGXFPBYJPP-UVCQAILXSA-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
logP10.25ALOGPS
logP12.97ChemAxon
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 Count36ChemAxon
Refractivity182.62 m³·mol⁻¹ChemAxon
Polarizability80.79 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 (1 TMS) - 70eV, Positivesplash10-01bm-7886569000-ee68992314619b63b335View 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(15:0/0:0/20:1n9),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-4294038000-476caf24aa55ea198d30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-8294040000-1aa04bc9b96832799dccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9434100000-dde2d8673a0e93152fa6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0049017000-b0fb32c22f7b2727419eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0596-3093001000-bd1bb0fdbf796066452bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2295000000-543c9750f3b3fbd6fd8bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055991
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098452
KNApSAcK IDNot Available
Chemspider ID74854364
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801718
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available