Showing metabocard for DG(14:1n5/0:0/22:1n9) (BMDB0096455)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:45:30 UTC
Update Date2020-04-22 18:58:14 UTC
BMDB IDBMDB0096455
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/22:1n9)
DescriptionDG(14:1n5/0:0/22:1n9) 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 (13Z)-docos-13-enoic acidHMDB
Diacylglycerol(14:1W5/0:0/22:1W9)HMDB
DG(14:1W5/0:0/22:1W9)HMDB
Diacylglycerol(36:2)HMDB
1-Myristoleoyl-3-erucoyl-sn-glycerolHMDB
DG(36:2)HMDB
DAG(14:1W5/0:0/22:1W9)HMDB
DAG(36:2)HMDB
DAG(14:1N5/0:0/22:1N9)HMDB
DiglycerideHMDB
DAG(14:1/0:0/22:1)HMDB
DiacylglycerolHMDB
DG(14:1/0:0/22:1)HMDB
Diacylglycerol(14:1/0:0/22:1)HMDB
1-(9Z-Tetradecenoyl)-3-(13Z-docosenoyl)-sn-glycerolHMDB
Diacylglycerol(14:1n5/0:0/22:1n9)HMDB
DG(14:1n5/0:0/22:1n9)Lipid Annotator
Chemical FormulaC39H72O5
Average Molecular Weight621.0
Monoisotopic Molecular Weight620.537975418
IUPAC Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (13Z)-docos-13-enoate
Traditional Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h16-17,25,27,37,40H,3-15,18-24,26,28-36H2,1-2H3/b17-16-,27-25-/t37-/m1/s1
InChI KeyVJYKKHKMBDBNBB-GPSUHLISSA-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
logP10.32ALOGPS
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
Polarizability81.61 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, Positivesplash10-05gr-1196360000-372c8945c41e8fdb9e1eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fdo-7267469000-7747fd7673d4ffb3aa10View 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(14:1n5/0:0/22:1n9),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1089106000-bebd63ee31f7ad144142View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-3189121000-0d5731ffd8af3c116744View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05di-2494340000-017957684a2b07d02c43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0699-0098003000-ffc3736e863e2ac0dfc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r9-2098000000-7a84d3d6d163f551d2b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0arc-5297000000-0d6b63e961febc3ad5b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2148509000-c90aee32726b2f0bc8d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kor-4459203000-a8b6e6bebc9f0440c063View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc3-9436100000-3a1e80aa5814e3e4ed5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1064109000-c8156dd90383a614d442View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06fr-4079002000-19727785c6396b247a75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0550-4479000000-1e2df7ed76393772d60bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056140
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098600
KNApSAcK IDNot Available
Chemspider ID74854498
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801850
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available