Showing metabocard for DG(15:0/0:0/20:5n3) (BMDB0096321)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:34:25 UTC
Update Date2020-04-22 18:57:23 UTC
BMDB IDBMDB0096321
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(15:0/0:0/20:5n3)
DescriptionDG(15:0/0:0/20:5n3) 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-(pentadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11,14,17-pentaenoic acidHMDB
Diacylglycerol(15:0/0:0/20:5)HMDB
DG(35:5)HMDB
Diacylglycerol(15:0/0:0/20:5n3)HMDB
DAG(15:0/0:0/20:5)HMDB
DiglycerideHMDB
DG(15:0/0:0/20:5)HMDB
DAG(35:5)HMDB
1-Pentadecanoyl-3-eicosapentaenoyl-sn-glycerolHMDB
DiacylglycerolHMDB
Diacylglycerol(15:0/0:0/20:5W3)HMDB
DAG(15:0/0:0/20:5N3)HMDB
DG(15:0/0:0/20:5W3)HMDB
Diacylglycerol(35:5)HMDB
1-Pentadecanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerolHMDB
DAG(15:0/0:0/20:5W3)HMDB
DG(15:0/0:0/20:5n3)Lipid Annotator
Chemical FormulaC38H64O5
Average Molecular Weight600.925
Monoisotopic Molecular Weight600.475375161
IUPAC Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C38H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,25,27,36,39H,3-4,6,8-10,12,14-16,19,22-24,26,28-35H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,27-25-/t36-/m1/s1
InChI KeyXZLBYGIFOSFHCP-ULMKCGBXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentOther hydroxyeicosapolyenoic acids
Alternative Parents
Substituents
  • Hydroxyeicosapolyenoic acid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • 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
logP9.17ALOGPS
logP11.53ChemAxon
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 Count32ChemAxon
Refractivity187.08 m³·mol⁻¹ChemAxon
Polarizability75.49 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 (1 TMS) - 70eV, Positivesplash10-0a71-7594304000-17a19dbef82fda860346View 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 (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(15:0/0:0/20:5n3),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zj0-1093012000-f71c399cc679e3c1d8a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a71-2292010000-ad065439f9b81ad04f78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003l-2690020000-cca39a21b09e265c7ad6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ul4-0094020000-ffeba9ff913092de9c95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fef-1094000000-dc6aa1ef18eb1e1a0471View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kgo-3192000000-ca03687de440290562d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1077090000-ea16cce9cfe9ec690d20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fu-5094010000-07999054036030ab0a0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmu-4293000000-da1fd6a5bb72945f44a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2156189000-24e6a841fce3437938d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0570-1097060000-8711bd07742dcd2bd438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-2569110000-f335732b1c4394e644c9View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056006
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098467
KNApSAcK IDNot Available
Chemspider ID74854379
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801733
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available