Showing metabocard for DG(12:0/12:0/0:0) (BMDB0064299)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:41:06 UTC
Update Date2020-04-22 15:58:19 UTC
BMDB IDBMDB0064299
Secondary Accession Numbers
  • BMDB64299
Metabolite Identification
Common NameDG(12:0/12:0/0:0)
Description1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0) belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Thus, 1,2-diacyl-sn-glycerol (didodecanoyl, N-C12:0) is considered to be a diradylglycerol lipid molecule. 1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DAG(12:0/12:0)Lipid Annotator, HMDB
DiglycerideLipid Annotator, HMDB
Diacylglycerol(12:0/12:0)Lipid Annotator, HMDB
DAG(24:0)Lipid Annotator, HMDB
DG(24:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
DG(12:0/12:0/0:0)Lipid Annotator
Diacylglycerol(24:0)Lipid Annotator, HMDB
1,2-didodecanoyl-rac-glycerolLipid Annotator, HMDB
DG(12:0/12:0)Lipid Annotator, HMDB
1,2-DilaurinMeSH, HMDB
rac-1,2-DidodecanoylglycerolMeSH, HMDB
1,2-DidodecanoylglycerolMeSH, HMDB
2,3-Dilauroyl-D-glycerolMeSH, HMDB
Racemic mixture OF 1,2-didodecanoylglycerolMeSH, HMDB
Glyceryl-dilaurateMeSH, HMDB
1,2-Didodecanoylglycerol, (S)-isomerMeSH, HMDB
1,2-Dilauroyl-sn-glycerolMeSH
Chemical FormulaC27H52O5
Average Molecular Weight456.6988
Monoisotopic Molecular Weight456.381474774
IUPAC Name(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate
Traditional Name(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m0/s1
InChI KeyOQQOAWVKVDAJOI-VWLOTQADSA-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 Descriptors
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
logP8.19ALOGPS
logP8.45ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity130.89 m³·mol⁻¹ChemAxon
Polarizability57.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093027
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064989
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151838
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available