Showing metabocard for DG(15:0/0:0/16:1n7) (BMDB0096303)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:32:57 UTC
Update Date2020-04-22 18:57:16 UTC
BMDB IDBMDB0096303
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(15:0/0:0/16:1n7)
DescriptionDG(15:0/0:0/16:1n7) 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 (7Z)-hexadec-7-enoic acidHMDB
DiglycerideHMDB
1-Pentadecanoyl-3-palmitoleoyl-sn-glycerolHMDB
DAG(15:0/0:0/16:1)HMDB
DAG(31:1)HMDB
Diacylglycerol(31:1)HMDB
Diacylglycerol(15:0/0:0/16:1n7)HMDB
Diacylglycerol(15:0/0:0/16:1W7)HMDB
DiacylglycerolHMDB
DG(31:1)HMDB
DG(15:0/0:0/16:1W7)HMDB
DAG(15:0/0:0/16:1N7)HMDB
DAG(15:0/0:0/16:1W7)HMDB
DG(15:0/0:0/16:1)HMDB
1-Pentadecanoyl-3-(9Z-hexadecenoyl)-sn-glycerolHMDB
Diacylglycerol(15:0/0:0/16:1)HMDB
DG(15:0/0:0/16:1n7)Lipid Annotator
Chemical FormulaC34H64O5
Average Molecular Weight552.881
Monoisotopic Molecular Weight552.475375161
IUPAC Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (7Z)-hexadec-7-enoate
Traditional Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (7Z)-hexadec-7-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C34H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-32(35)30-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,32,35H,3-16,18,20-31H2,1-2H3/b19-17-/t32-/m1/s1
InChI KeyXHXRBNJRHQBMQZ-YAPOEIJFSA-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
logP9.68ALOGPS
logP11.2ChemAxon
logS-7.4ALOGPS
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 Count32ChemAxon
Refractivity164.21 m³·mol⁻¹ChemAxon
Polarizability72.33 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, Positivesplash10-052b-0293410000-ef20be007aa330892824View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4s-7898384000-fcd073c5a3abea47d629View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(15:0/0:0/16:1n7),1TMS,#1" TMS) - 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, Positivesplash10-0f9i-1092040000-edd73126ef63dcbbc356View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0551-2291110000-a9d29e045794642a47beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056a-4981500000-5d206cd105f479c1ab9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-0090010000-17b88fd652d8ab0a6c13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fdx-1090000000-42dcd6e0476e1d71452aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdx-2190000000-5c4107178be1ac79681bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3273290000-6ddd011b47bc631083e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-8393230000-2cf08590b44acdb9ad6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-9351000000-106df8e35344afec3eddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0084090000-71d24601a4309634091dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fdo-2091010000-e35180a4e8ed4bd28e5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1290000000-a4312d1df0f21a393033View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055988
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098449
KNApSAcK IDNot Available
Chemspider ID74854361
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801715
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available