Showing metabocard for DG(16:0/0:0/i-12:0) (BMDB0064883)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:52:10 UTC
Update Date2020-04-22 16:02:01 UTC
BMDB IDBMDB0064883
Secondary Accession Numbers
  • BMDB64883
Metabolite Identification
Common NameDG(16:0/0:0/i-12:0)
DescriptionDG(16:0/0:0/i-12:0) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-3-isododecanoyl-sn-glycerolHMDB
Diacylglycerol(28:0)HMDB
DiglycerideHMDB
DiacylglycerolHMDB
DAG(28:0)HMDB
Diacylglycerol(16:0/0:0/i-12:0)HMDB
DG(28:0)HMDB
DAG(16:0/0:0/I-12:0)HMDB
1-Palmitoyl-3-isododecanoyl-sn-glycerolHMDB
DG(16:0/0:0/i-12:0)Lipid Annotator
Chemical FormulaC31H60O5
Average Molecular Weight512.816
Monoisotopic Molecular Weight512.444075032
IUPAC Name(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl hexadecanoate
Traditional Name(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C31H60O5/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-30(33)35-26-29(32)27-36-31(34)25-22-19-16-15-17-20-23-28(2)3/h28-29,32H,4-27H2,1-3H3/t29-/m1/s1
InChI KeyHPONRQKMGUWZGX-GDLZYMKVSA-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
logP9.1ALOGPS
logP10.07ChemAxon
logS-7.2ALOGPS
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 Count29ChemAxon
Refractivity149.24 m³·mol⁻¹ChemAxon
Polarizability67.17 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, Positivesplash10-059i-8922220000-0a9a4dcdb4b8b6333a12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-6453290000-38be2e26a97303737b2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c01-9321200000-72148b22230ded5edbe3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-9310000000-ac3593851bd4ef07f3ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0362090000-3831ae6d7cb993cf747bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c0a-4591010000-7ce8e859d6e4871101beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056a-1980000000-b400f2fc415555c6d550View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093611
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065571
KNApSAcK IDNot Available
Chemspider ID59692149
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799393
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available