Showing metabocard for DG(15:0/0:0/14:1n5) (BMDB0096302)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:32:53 UTC
Update Date2020-04-22 18:57:16 UTC
BMDB IDBMDB0096302
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(15:0/0:0/14:1n5)
DescriptionDG(15:0/0:0/14:1n5) 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 pentadecanoic acidHMDB
DiglycerideHMDB
DG(15:0/0:0/14:1W5)HMDB
Diacylglycerol(29:1)HMDB
DG(29:1)HMDB
DG(15:0/0:0/14:1)HMDB
1-Pentadecanoyl-3-myristoleoyl-sn-glycerolHMDB
DAG(29:1)HMDB
Diacylglycerol(15:0/0:0/14:1W5)HMDB
Diacylglycerol(15:0/0:0/14:1n5)HMDB
DiacylglycerolHMDB
DAG(15:0/0:0/14:1N5)HMDB
DAG(15:0/0:0/14:1W5)HMDB
DAG(15:0/0:0/14:1)HMDB
Diacylglycerol(15:0/0:0/14:1)HMDB
1-Pentadecanoyl-3-(9Z-tetradecenoyl)-sn-glycerolHMDB
DG(15:0/0:0/14:1n5)Lipid Annotator
Chemical FormulaC32H60O5
Average Molecular Weight524.827
Monoisotopic Molecular Weight524.444075032
IUPAC Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl pentadecanoate
Traditional Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C32H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-29-30(33)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,30,33H,3-17,19,21-29H2,1-2H3/b20-18-/t30-/m0/s1
InChI KeyDESUVRHQMMZLDU-PEXQQLEQSA-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
logP9.32ALOGPS
logP10.31ChemAxon
logS-7.3ALOGPS
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 Count30ChemAxon
Refractivity155.01 m³·mol⁻¹ChemAxon
Polarizability68.25 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, Positivesplash10-0532-5945370000-668b741f219c5ad830d2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090060000-117ec802a8ee07ca0a8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-2090010000-c39eb22ccfec8ab349ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-1390000000-00ecdec6c3aebaf4730cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4281290000-f85f4672fe706bf49b0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9481330000-bcaf48ab8746d76710fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9380000000-2dc5fd8e13c96d917493View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055987
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098448
KNApSAcK IDNot Available
Chemspider ID74854360
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801714
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available