Showing metabocard for DG(16:0/12:0/0:0) (BMDB0064876)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:51:59 UTC
Update Date2020-04-22 16:01:58 UTC
BMDB IDBMDB0064876
Secondary Accession Numbers
  • BMDB64876
Metabolite Identification
Common NameDG(16:0/12:0/0:0)
DescriptionDG(16:0/12:0/0:0) 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. DG(16:0/12:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Diacylglycerol(28:0)HMDB
Diacylglycerol(16:0/12:0)HMDB
DiglycerideHMDB
DAG(28:0)HMDB
DG(16:0/12:0)HMDB
DAG(16:0/12:0)HMDB
DiacylglycerolHMDB
DG(28:0)HMDB
1-Hexadecanoyl-2-dodecanoyl-sn-glycerolHMDB
1-Palmitoyl-2-dodecanoyl-sn-glycerolHMDB
DG(16:0/12:0/0:0)Lipid Annotator
Chemical FormulaC31H60O5
Average Molecular Weight512.816
Monoisotopic Molecular Weight512.444075032
IUPAC Name(2S)-2-(dodecanoyloxy)-3-hydroxypropyl hexadecanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-hydroxypropyl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C31H60O5/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-17-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
InChI KeyXBAHYRKXTRBDBF-LJAQVGFWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell 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
logP9.2ALOGPS
logP10.22ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity149.29 m³·mol⁻¹ChemAxon
Polarizability66.41 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, Positivesplash10-00kr-9658580000-c27776570a02ac48e773View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-02de2f1820f28e136d03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fs-0099630000-fe952d86c36d06c0f6acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08gi-0099170000-97290e1b04578a1c800dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08gi-1961140000-9fa6896614a53e16a5d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06sj-4932100000-eac248b6df752de5d430View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aec-8921000000-41aedf6adc6f01bb0ecfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-be91b9337407bceefc54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-be91b9337407bceefc54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0050-0096010000-81ea6cf3b47b57f6035eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-ff38e7d81441a58488e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fs-0099630000-7051ece99af29d22eee8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08gi-0099170000-6587a33ac5801f1c40a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-2863090000-400b5b632a73ff278570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2390000000-cd0fbdcd04cbaddbfd6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-1790000000-16a9c3d418784ab67f82View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093604
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065564
KNApSAcK IDNot Available
Chemspider ID8729206
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10553815
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available