Showing metabocard for DG(14:1n5/0:0/18:2n6) (BMDB0096457)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:45:39 UTC
Update Date2020-04-22 18:58:15 UTC
BMDB IDBMDB0096457
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/18:2n6)
DescriptionDG(14:1n5/0:0/18:2n6) 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 (9Z,12Z)-nonadeca-9,12-dienoic acidHMDB
DG(14:1/0:0/18:2)HMDB
DAG(14:1N5/0:0/18:2N6)HMDB
1-Myristoleoyl-3-linoleoyl-sn-glycerolHMDB
DG(14:1W5/0:0/18:2W6)HMDB
Diacylglycerol(14:1n5/0:0/18:2n6)HMDB
DAG(32:3)HMDB
Diacylglycerol(14:1W5/0:0/18:2W6)HMDB
DAG(14:1/0:0/18:2)HMDB
Diacylglycerol(14:1/0:0/18:2)HMDB
Diacylglycerol(32:3)HMDB
DiacylglycerolHMDB
DAG(14:1W5/0:0/18:2W6)HMDB
DG(32:3)HMDB
1-(9Z-Tetradecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerolHMDB
DiglycerideHMDB
DG(14:1n5/0:0/18:2n6)Lipid Annotator
Chemical FormulaC36H64O5
Average Molecular Weight576.903
Monoisotopic Molecular Weight576.475375161
IUPAC Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoate
Traditional Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-36(39)41-33-34(37)32-40-35(38)30-28-26-24-22-20-14-12-10-8-6-4-2/h13,15,17-18,22,24,34,37H,3-12,14,16,19-21,23,25-33H2,1-2H3/b15-13-,18-17-,24-22-/t34-/m1/s1
InChI KeyKFDJEATXZBMLHT-SNLVOFKUSA-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
logP9.58ALOGPS
logP11.36ChemAxon
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
Refractivity175.65 m³·mol⁻¹ChemAxon
Polarizability74.01 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, Positivesplash10-0zir-1394220000-a77da9a7f1476f200c76View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001j-7975555000-c24aa14d4f319ed16a2eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:1n5/0:0/18:2n6),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, Positivesplash10-056r-1093040000-31983a9082742086863dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-2292110000-73e02f6d31145b7c938eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05qa-1590310000-be39b6bb5250dfce04f2View in MoNA
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-2190000000-21875421dd4ce6a70bf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2094080000-ea2fcb361328b99ba42cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05e9-4094010000-eec66b2c30a8386f5652View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-3190000000-0acbb60b4bff7e43e3adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3374490000-780e2e365ad48b6a4156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4694530000-b196950221df70ec1ff5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zpi-9676200000-415796aa08fb3ca4819cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056142
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098602
KNApSAcK IDNot Available
Chemspider ID74854500
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801852
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available