Showing metabocard for DG(20:0/0:0/14:1n5) (BMDB0096380)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:39:24 UTC
Update Date2020-04-22 18:57:45 UTC
BMDB IDBMDB0096380
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:0/0:0/14:1n5)
DescriptionDG(20:0/0:0/14:1n5) 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
(2R)-2-Hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl icosanoic acidHMDB
DG(20:0/0:0/14:1W5)HMDB
Diacylglycerol(20:0/0:0/14:1)HMDB
DG(20:0/0:0/14:1)HMDB
Diacylglycerol(20:0/0:0/14:1n5)HMDB
DAG(20:0/0:0/14:1N5)HMDB
Diacylglycerol(20:0/0:0/14:1W5)HMDB
Diacylglycerol(34:1)HMDB
DiacylglycerolHMDB
DAG(34:1)HMDB
DAG(20:0/0:0/14:1W5)HMDB
DiglycerideHMDB
DAG(20:0/0:0/14:1)HMDB
1-Arachidonyl-3-myristoleoyl-sn-glycerolHMDB
1-Eicosanoyl-3-(9Z-tetradecenoyl)-sn-glycerolHMDB
DG(34:1)HMDB
DG(20:0/0:0/14:1n5)Lipid Annotator
Chemical FormulaC37H70O5
Average Molecular Weight594.962
Monoisotopic Molecular Weight594.522325354
IUPAC Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl icosanoate
Traditional Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C37H70O5/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/h23,25,35,38H,3-22,24,26-34H2,1-2H3/b25-23-/t35-/m0/s1
InChI KeyDNCBXRHMNGJFBC-BMKMJAARSA-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
logP10.17ALOGPS
logP12.53ChemAxon
logS-7.5ALOGPS
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 Count35ChemAxon
Refractivity178.02 m³·mol⁻¹ChemAxon
Polarizability78.95 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, Positivesplash10-05nb-1094430000-a9d2e4726d91048d34bdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0zms-7595466000-952b8bc666bacdfabcfdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(20:0/0:0/14:1n5),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, Positivesplash10-0002-1093040000-94cef20fb1a431f65d38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar1-2192120000-f8816e5c23ef7a903eeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktb-2290220000-952331e79508d00a692bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06tf-0093020000-e1ba749a0bee2e819eb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vl-1094000000-ec1a256123244391ff5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06tf-3192000000-33112235a3edba69f79dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1084090000-d2bed895d26a2690742cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-4097020000-81af97d7f14e9eed5749View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vl-2494000000-345a9ebeb0e3954cc17aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1183190000-60d916f80dd99fb4e0d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054k-4394240000-6da7e89502ee0f14522eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9563000000-697f5887f9b82b32aa29View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056065
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098525
KNApSAcK IDNot Available
Chemspider ID74854427
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801779
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available