Showing metabocard for DG(14:1n5/0:0/18:1n9) (BMDB0096452)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:45:15 UTC
Update Date2020-04-22 18:58:13 UTC
BMDB IDBMDB0096452
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/18:1n9)
DescriptionDG(14:1n5/0:0/18:1n9) 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
(2S)-2-Hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (9Z)-octadec-9-enoic acidHMDB
Diacylglycerol(14:1n5/0:0/18:1n9)HMDB
Diacylglycerol(14:1W5/0:0/18:1W9)HMDB
1-Myristoleoyl-3-oleoyl-sn-glycerolHMDB
DAG(14:1W5/0:0/18:1W9)HMDB
DG(14:1W5/0:0/18:1W9)HMDB
DG(14:1/0:0/18:1)HMDB
DiglycerideHMDB
DAG(32:2)HMDB
DAG(14:1/0:0/18:1)HMDB
DAG(14:1N5/0:0/18:1N9)HMDB
Diacylglycerol(14:1/0:0/18:1)HMDB
DiacylglycerolHMDB
DG(32:2)HMDB
1-(9Z-Tetradecenoyl)-3-(9Z-octadecenoyl)-sn-glycerolHMDB
Diacylglycerol(32:2)HMDB
DG(14:1n5/0:0/18:1n9)Lipid Annotator
Chemical FormulaC35H64O5
Average Molecular Weight564.892
Monoisotopic Molecular Weight564.475375161
IUPAC Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (9Z)-octadec-9-enoate
Traditional Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-32-33(36)31-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,21,23,33,36H,3-15,18-20,22,24-32H2,1-2H3/b17-16-,23-21-/t33-/m1/s1
InChI KeyNOWVSMBZXVLEHP-MUPXWKMBSA-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
logP9.72ALOGPS
logP11.28ChemAxon
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 Count32ChemAxon
Refractivity169.93 m³·mol⁻¹ChemAxon
Polarizability73.09 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, Positivesplash10-00li-1193410000-b94b9bcab8eb31b7d66bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0079-6295474000-a3c218baf119df4c761fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:1n5/0:0/18:1n9),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, Positivesplash10-014i-1093040000-c1e2505faf755dc82bceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-2192210000-8052a68a12544d01e2c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-2291410000-537165ccdab4b36bde67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08ir-0090010000-4e86207d3368d8c0557aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06ur-1090000000-457f6432daf9790dfa89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06ur-2190000000-0c505d365e1f334205f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2176290000-cb8105a4e0c699f7dfc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abj-8595530000-a913bc77f6cdb81594eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9452000000-4af2200cabc395ea1d95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1092080000-ee809ee6d2dc06a73dd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0759-3094010000-b129af7791e09ce89144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-2290000000-9048b291abf47986d6d5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056137
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098597
KNApSAcK IDNot Available
Chemspider ID74854495
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801847
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available