Showing metabocard for DG(i-20:0/0:0/i-12:0) (BMDB0065401)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:01:25 UTC
Update Date2020-04-22 16:05:18 UTC
BMDB IDBMDB0065401
Secondary Accession Numbers
  • BMDB65401
Metabolite Identification
Common NameDG(i-20:0/0:0/i-12:0)
DescriptionDG(i-20:0/0:0/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-Isoeicosanoyl-3-isododecanoyl-sn-glycerolHMDB
Diacylglycerol(i-20:0/0:0/i-12:0)HMDB
DAG(32:0)HMDB
DiglycerideHMDB
DAG(I-20:0/0:0/I-12:0)HMDB
DG(32:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(32:0)HMDB
DG(i-20:0/0:0/i-12:0)Lipid Annotator
Chemical FormulaC35H68O5
Average Molecular Weight568.924
Monoisotopic Molecular Weight568.50667529
IUPAC Name(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoate
Traditional Name(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C35H68O5/c1-31(2)25-21-17-13-11-9-7-5-6-8-10-12-14-19-23-27-34(37)39-29-33(36)30-40-35(38)28-24-20-16-15-18-22-26-32(3)4/h31-33,36H,5-30H2,1-4H3/t33-/m1/s1
InChI KeyWLUOOYCDGNLRAM-MGBGTMOVSA-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
logP9.61ALOGPS
logP11.69ChemAxon
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
Refractivity167.59 m³·mol⁻¹ChemAxon
Polarizability75.41 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, Positivesplash10-00or-9144353000-bc7c6ff104d8fa98c6b4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(i-20:0/0:0/i-12:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0225090000-c0be48ac133f716fd978View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-044m-5769020000-e82a6b95333eee50dab1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ry-1954000000-0f6a1b948ecf4ab97694View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2263190000-af8f1eed4b5a52b39ceaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ldj-9784370000-f93355af4c41ed7f9fd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9410000000-66582c0cb4af56d70a63View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094130
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066086
KNApSAcK IDNot Available
Chemspider ID59692187
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799431
PDB IDNot Available
ChEBI ID170279
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available