Showing metabocard for DG(15:0/0:0/18:3n3) (BMDB0096318)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:34:09 UTC
Update Date2020-04-22 18:57:22 UTC
BMDB IDBMDB0096318
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(15:0/0:0/18:3n3)
DescriptionDG(15:0/0:0/18:3n3) 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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acidHMDB
Diacylglycerol(15:0/0:0/18:3W3)HMDB
DAG(33:3)HMDB
DG(33:3)HMDB
DG(15:0/0:0/18:3W3)HMDB
DAG(15:0/0:0/18:3N3)HMDB
DAG(15:0/0:0/18:3)HMDB
DiglycerideHMDB
DAG(15:0/0:0/18:3W3)HMDB
1-Pentadecanoyl-3-a-linolenoyl-sn-glycerolHMDB
Diacylglycerol(15:0/0:0/18:3)HMDB
Diacylglycerol(15:0/0:0/18:3n3)HMDB
DG(15:0/0:0/18:3)HMDB
DiacylglycerolHMDB
Diacylglycerol(33:3)HMDB
1-Pentadecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycerolHMDB
DG(15:0/0:0/18:3n3)Lipid Annotator
Chemical FormulaC36H64O5
Average Molecular Weight576.903
Monoisotopic Molecular Weight576.475375161
IUPAC Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-33-34(37)32-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34,37H,3-4,6,8-10,12,14-16,19-33H2,1-2H3/b7-5-,13-11-,18-17-/t34-/m1/s1
InChI KeyMOLPXIMBUIMHJX-YMVXKZTRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP9.58ALOGPS
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
Polarizability74.47 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, Positivesplash10-01x1-8895205000-8f31d928e0f98760a7b8View 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 ("DG(15:0/0:0/18:3n3),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, Positivesplash10-004i-1092040000-2809ae9f5e3c0948c811View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03gs-2192010000-d8b68cb00d5ee0db94c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-2690110000-6e82e0e740f7cb27cae9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05dl-0090010000-be7145ddceb2c825bf59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05bf-1090000000-55083ef7aabbb841d9f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05bf-2190000000-9ffd346c4b19b3b3e6a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1075090000-e3fd05a0d07db734f473View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fu-4093000000-829bcc95a1d31a458da5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-2190000000-da3a204fa9e8178dc077View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2044490000-4999960440570af5aef9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ly9-6389150000-7ee2923777f9763ed55dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi9-7597100000-0864bad75b347be9e6d5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056003
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098464
KNApSAcK IDNot Available
Chemspider ID74854376
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801730
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available