Showing metabocard for DG(12:0/0:0/18:0) (BMDB0064360)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:42:13 UTC
Update Date2020-04-22 15:58:43 UTC
BMDB IDBMDB0064360
Secondary Accession Numbers
  • BMDB64360
Metabolite Identification
Common NameDG(12:0/0:0/18:0)
DescriptionDG(18:0/12:0/0:0) 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(18:0/12:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Diacylglycerol(30:0)Lipid Annotator, HMDB
DAG(12:0/0:0/18:0)Lipid Annotator, HMDB
DG(12:0/0:0/18:0)Lipid Annotator
DiglycerideLipid Annotator, HMDB
DG(30:0)Lipid Annotator, HMDB
Diacylglycerol(12:0/0:0/18:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
1-dodecanoyl-3-stearoyl-sn-glycerolLipid Annotator, HMDB
1-dodecanoyl-3-octadecanoyl-sn-glycerolLipid Annotator, HMDB
DAG(30:0)Lipid Annotator, HMDB
Chemical FormulaC33H64O5
Average Molecular Weight540.87
Monoisotopic Molecular Weight540.475375161
IUPAC Name(2R)-3-(dodecanoyloxy)-2-hydroxypropyl octadecanoate
Traditional Name(2R)-3-(dodecanoyloxy)-2-hydroxypropyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C33H64O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(36)38-30-31(34)29-37-32(35)27-25-23-21-19-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m1/s1
InChI KeySLGMWTYQQRQEKQ-WJOKGBTCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP9.62ALOGPS
logP11.11ChemAxon
logS-7.4ALOGPS
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
Refractivity158.5 m³·mol⁻¹ChemAxon
Polarizability71.7 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, Positivesplash10-00s2-7276490000-c9592f7eddab4ce1a5ddView 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(12:0/0:0/18:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2463190000-44d4aa9410bd86660b2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avl-9774250000-6fe05430bbb93421ade0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9411000000-a365033dc19718fc675dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0252090000-9943ad5b757014c64a34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-008a-4592020000-f3d196d34ff9c9d39891View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-1981000000-4a7a8fbc4b0e929a561fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093088
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065050
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available