Showing metabocard for DG(15:0/0:0/20:4n3) (BMDB0096320)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:34:20 UTC
Update Date2020-04-22 18:57:23 UTC
BMDB IDBMDB0096320
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(15:0/0:0/20:4n3)
DescriptionDG(15:0/0:0/20:4n3) 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 (11Z,17Z)-icosa-8,11,14,17-tetraenoic acidHMDB
1-Pentadecanoyl-3-eicsoatetraenoyl-sn-glycerolHMDB
Diacylglycerol(15:0/0:0/20:4)HMDB
DG(35:4)HMDB
DAG(15:0/0:0/20:4)HMDB
DG(15:0/0:0/20:4W3)HMDB
DiglycerideHMDB
DAG(15:0/0:0/20:4N3)HMDB
DAG(35:4)HMDB
DG(15:0/0:0/20:4)HMDB
Diacylglycerol(35:4)HMDB
DiacylglycerolHMDB
Diacylglycerol(15:0/0:0/20:4n3)HMDB
DAG(15:0/0:0/20:4W3)HMDB
1-Pentadecanoyl-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerolHMDB
Diacylglycerol(15:0/0:0/20:4W3)HMDB
DG(15:0/0:0/20:4n3)Lipid Annotator
Chemical FormulaC38H66O5
Average Molecular Weight602.941
Monoisotopic Molecular Weight602.491025225
IUPAC Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Traditional Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C38H66O5/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/h5,7,11,13,17-18,20-21,36,39H,3-4,6,8-10,12,14-16,19,22-35H2,1-2H3/b7-5-,13-11-,18-17-,21-20-/t36-/m1/s1
InChI KeyHTJVBUMYJLBHJY-SVSQXTJPSA-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
logP9.66ALOGPS
logP11.89ChemAxon
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 Count33ChemAxon
Refractivity185.97 m³·mol⁻¹ChemAxon
Polarizability76.63 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, Positivesplash10-0abj-8974405000-94515393abae7fe43564View 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(15:0/0:0/20:4n3),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f9i-1093012000-5033a9c6c550667362f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054t-2292010000-485b7c6c983529a6330eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-057v-2690020000-b15b1427203ee0224c35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ukl-0094002000-754871ecaccdee7057f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fdx-1094000000-cc2995fde5343b9e66e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kg6-3192000000-8f99f4f1ae06e7419196View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2176189000-57ca10ba397e00d40e60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01tl-3189060000-4992e27e3da7c9b27443View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3459010000-001d121702ebba15fb2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1078019000-4bed60fa3d623db957bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fkl-5094001000-591b7e1399acb9969333View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zmu-5296000000-d90d99e2c11ef1a49f21View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056005
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098466
KNApSAcK IDNot Available
Chemspider ID74854378
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801732
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available