Showing metabocard for DG(14:1n5/0:0/20:2n6) (BMDB0096459)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:45:48 UTC
Update Date2020-04-22 18:58:16 UTC
BMDB IDBMDB0096459
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/20:2n6)
DescriptionDG(14:1n5/0:0/20:2n6) 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
(2S)-2-Hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoic acidHMDB
Diacylglycerol(34:3)HMDB
DiacylglycerolHMDB
Diacylglycerol(14:1W5/0:0/20:2W6)HMDB
DG(14:1/0:0/20:2)HMDB
DAG(14:1/0:0/20:2)HMDB
DiglycerideHMDB
DAG(34:3)HMDB
Diacylglycerol(14:1/0:0/20:2)HMDB
Diacylglycerol(14:1n5/0:0/20:2n6)HMDB
1-Myristoleoyl-3-eicosadienoyl-sn-glycerolHMDB
DAG(14:1N5/0:0/20:2N6)HMDB
DG(34:3)HMDB
DG(14:1W5/0:0/20:2W6)HMDB
1-(9Z-Tetradecenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerolHMDB
DAG(14:1W5/0:0/20:2W6)HMDB
DG(14:1n5/0:0/20:2n6)Lipid Annotator
Chemical FormulaC37H66O5
Average Molecular Weight590.93
Monoisotopic Molecular Weight590.491025225
IUPAC Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,23,25,35,38H,3-10,12,14-15,18-22,24,26-34H2,1-2H3/b13-11-,17-16-,25-23-/t35-/m1/s1
InChI KeyUWJDKQBTCBDSIC-QKBSAIGVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentOther hydroxyeicosapolyenoic acids
Alternative Parents
Substituents
  • Hydroxyeicosapolyenoic acid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • 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
logP9.78ALOGPS
logP11.81ChemAxon
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 Count33ChemAxon
Refractivity180.25 m³·mol⁻¹ChemAxon
Polarizability76.1 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, Positivesplash10-0fai-1494120000-ca32dc9894aa6cf81409View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fep-7975537000-d15afed50339fa70aa1bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:1n5/0:0/20:2n6),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, Negativesplash10-004i-0090010000-46dcab9fadc0323cb089View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056u-1090000000-a4adf0fcb6ed710d5864View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-3190000000-fd57d59cfb39eb871b05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-2076090000-38254a13ecb714f00131View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0avs-4096010000-b31294b4eebb71c88944View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4296000000-a380369e9f0d12661609View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-1092040000-4a9cded6b385fdcf7e89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-2392010000-862acd23e333e396bbd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05qa-2590310000-7eb9d0dd9ec6c010acefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3175690000-d0a6546f90e586eb8dffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05to-2494630000-9997f77ad237f2456830View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-9758300000-c534b4aa99c9b95241acView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056144
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098604
KNApSAcK IDNot Available
Chemspider ID74854502
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801854
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available