Showing metabocard for DG(16:1n7/0:0/20:1n9) (BMDB0096474)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:47:04 UTC
Update Date2020-04-22 18:58:21 UTC
BMDB IDBMDB0096474
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:1n7/0:0/20:1n9)
DescriptionDG(16:1n7/0:0/20:1n9) 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
(2S)-3-[(7Z)-Hexadec-7-enoyloxy]-2-hydroxypropyl (11Z)-icos-11-enoic acidHMDB
Diacylglycerol(36:2)HMDB
DAG(16:1/0:0/20:1)HMDB
DG(16:1/0:0/20:1)HMDB
DG(36:2)HMDB
DAG(36:2)HMDB
DAG(16:1W7/0:0/20:1W9)HMDB
DiglycerideHMDB
DG(16:1W7/0:0/20:1W9)HMDB
1-Palmitoleoyl-3-eicosenoyl-sn-glycerolHMDB
DAG(16:1N7/0:0/20:1N9)HMDB
Diacylglycerol(16:1n7/0:0/20:1n9)HMDB
DiacylglycerolHMDB
Diacylglycerol(16:1/0:0/20:1)HMDB
1-(9Z-Hexadecenoyl)-3-(11-eicosenoyl)-sn-glycerolHMDB
Diacylglycerol(16:1W7/0:0/20:1W9)HMDB
DG(16:1n7/0:0/20:1n9)Lipid Annotator
Chemical FormulaC39H72O5
Average Molecular Weight621.0
Monoisotopic Molecular Weight620.537975418
IUPAC Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (11Z)-icos-11-enoate
Traditional Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,21,23,37,40H,3-16,19-20,22,24-36H2,1-2H3/b18-17-,23-21-/t37-/m1/s1
InChI KeyKIOAFFWAKHKERX-QKWLWHRPSA-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
logP10.29ALOGPS
logP13.06ChemAxon
logS-7.7ALOGPS
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
Refractivity188.34 m³·mol⁻¹ChemAxon
Polarizability81.51 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, Positivesplash10-02t9-0197660000-69370c97da8429e2b894View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00n3-6295478000-57b695f0d816e419935eView 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(16:1n7/0:0/20:1n9),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0htl-1097005000-7e48fefa1cd4bbe4d007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fto-2093110000-7141301d2b9c782710daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052n-1190430000-a5fb119f80f525707610View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pvu-0094002000-f1a177a674125ecc98fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbc-1094000000-1e14d9d48fb7c78345eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbc-3092000000-67686570ad13527831abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-2269308000-cd1b0e890d89de5741e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdx-5397303000-d652998e3b1a01591b71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9537100000-c0c79121232b4b0ac0c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1038009000-90df968515edfc482786View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06dv-4089002000-f9719e765fdfb8e17ed7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-3295000000-f1b778c15ef87d375ec7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056159
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098619
KNApSAcK IDNot Available
Chemspider ID74854516
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801869
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available