Showing metabocard for DG(15:0/0:0/20:2n6) (BMDB0096312)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:33:41 UTC
Update Date2020-04-22 18:57:20 UTC
BMDB IDBMDB0096312
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(15:0/0:0/20:2n6)
DescriptionDG(15:0/0:0/20:2n6) 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
(2R)-2-Hydroxy-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoic acidHMDB
DAG(15:0/0:0/20:2W6)HMDB
Diacylglycerol(15:0/0:0/20:2W6)HMDB
Diacylglycerol(15:0/0:0/20:2)HMDB
DAG(15:0/0:0/20:2N6)HMDB
Diacylglycerol(35:2)HMDB
DiglycerideHMDB
DG(15:0/0:0/20:2)HMDB
DG(35:2)HMDB
Diacylglycerol(15:0/0:0/20:2n6)HMDB
1-Pentadecanoyl-3-eicosadienoyl-sn-glycerolHMDB
DiacylglycerolHMDB
DAG(15:0/0:0/20:2)HMDB
DG(15:0/0:0/20:2W6)HMDB
1-Pentadecanoyl-3-(11Z,14Z-eicosadienoyl)-sn-glycerolHMDB
DAG(35:2)HMDB
DG(15:0/0:0/20:2n6)Lipid Annotator
Chemical FormulaC38H70O5
Average Molecular Weight606.973
Monoisotopic Molecular Weight606.522325354
IUPAC Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C38H70O5/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/h11,13,17-18,36,39H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-/m1/s1
InChI KeySAYLKVRWRNUOHD-QYTRANCOSA-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
logP10.16ALOGPS
logP12.61ChemAxon
logS-7.7ALOGPS
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
Refractivity183.74 m³·mol⁻¹ChemAxon
Polarizability79.53 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, Positivesplash10-022a-7975518000-b7c23e7db3648475a347View 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(15:0/0:0/20:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1093012000-f222caf6bedddd57b030View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002e-2192010000-e04536c1dd64eb1e4b64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0035-1590220000-ba2dc1e66995997ab10cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0abl-0094002000-bbc900192d6bdf545bbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abl-1094000000-5c9db13a17ce2c31a174View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059f-3292000000-ca79dac183aa81ab5831View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2059018000-0f69980e127db0d1b3c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fv-4094001000-cdecdc0c5bd7e01ca863View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4297000000-dfe6696ec92290534b94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3096158000-8027d57c7c236e0f4622View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lf-6295030000-46641edd0fd6a83acf81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059x-8379100000-f6d27914a817d7f18f0dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055997
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098458
KNApSAcK IDNot Available
Chemspider ID74854370
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801724
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available