Showing metabocard for DG(10:0/0:0/i-20:0) (BMDB0064276)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:40:43 UTC
Update Date2020-04-22 15:58:11 UTC
BMDB IDBMDB0064276
Secondary Accession Numbers
  • BMDB64276
Metabolite Identification
Common NameDG(10:0/0:0/i-20:0)
DescriptionDG(10:0/0:0/i-20:0) 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-Animal fats-3-isoeicosanoyl-sn-glycerolHMDB
DAG(30:0)HMDB
DG(30:0)HMDB
Diacylglycerol(10:0/0:0/i-20:0)HMDB
DiglycerideHMDB
Diacylglycerol(30:0)HMDB
DAG(10:0/0:0/I-20:0)HMDB
DiacylglycerolHMDB
1-Decanoic acid-3-isoeicosanoyl-sn-glycerolHMDB
DG(10:0/0:0/i-20:0)Lipid Annotator
Chemical FormulaC33H64O5
Average Molecular Weight540.87
Monoisotopic Molecular Weight540.475375161
IUPAC Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 18-methylnonadecanoate
Traditional Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C33H64O5/c1-4-5-6-7-16-20-23-26-32(35)37-28-31(34)29-38-33(36)27-24-21-18-15-13-11-9-8-10-12-14-17-19-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m1/s1
InChI KeyABJKQFPMJBCNIR-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
logP9.5ALOGPS
logP10.96ChemAxon
logS-7.3ALOGPS
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 Count31ChemAxon
Refractivity158.44 m³·mol⁻¹ChemAxon
Polarizability71.47 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, Positivesplash10-002k-9530240000-ce3d898e4abff7df45d8View 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(10:0/0:0/i-20:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4263090000-b6ed0b2d4a5d1c72272eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9462040000-9c168cb890eb41f1e987View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9211000000-fcd5b8756c7328796b18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0325090000-1ebf3eb08e32ab938f36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-022i-5779030000-3620b8c0215786c6b242View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h2f-1924000000-327b645261e47ea28ac6View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093004
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064966
KNApSAcK IDNot Available
Chemspider ID59693183
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800426
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available