Showing metabocard for DG(i-14:0/i-20:0/0:0) (BMDB0064669)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:48:18 UTC
Update Date2020-04-22 16:00:40 UTC
BMDB IDBMDB0064669
Secondary Accession Numbers
  • BMDB64669
Metabolite Identification
Common NameDG(i-14:0/i-20:0/0:0)
DescriptionDG(i-14:0/i-20:0/0:0) 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(i-14:0/i-20:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isotetradecanoyl-2-isoeicosanoyl-sn-glycerolHMDB
Diacylglycerol(i-14:0/i-20:0)HMDB
DiglycerideHMDB
DG(I-14:0/I-20:0)HMDB
DAG(I-14:0/I-20:0)HMDB
DiacylglycerolHMDB
DG(34:0)HMDB
DAG(34:0)HMDB
Diacylglycerol(34:0)HMDB
DG(i-14:0/i-20:0/0:0)Lipid Annotator
Chemical FormulaC37H72O5
Average Molecular Weight596.978
Monoisotopic Molecular Weight596.537975418
IUPAC Name(2S)-1-hydroxy-3-[(12-methyltridecanoyl)oxy]propan-2-yl 18-methylnonadecanoate
Traditional Name(2S)-1-hydroxy-3-[(12-methyltridecanoyl)oxy]propan-2-yl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C37H72O5/c1-33(2)27-23-19-15-11-9-7-5-6-8-10-12-18-22-26-30-37(40)42-35(31-38)32-41-36(39)29-25-21-17-14-13-16-20-24-28-34(3)4/h33-35,38H,5-32H2,1-4H3/t35-/m0/s1
InChI KeyVUOAOFGJBOAPDG-DHUJRADRSA-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 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
logP9.83ALOGPS
logP12.58ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity176.8 m³·mol⁻¹ChemAxon
Polarizability78.66 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, Positivesplash10-11bd-9172454000-3493f923c6a1d7421c82View 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(i-14:0/i-20:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-225e45a97a85093b82dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0179-0099071000-a09a0665c4a586225a99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tr-0099036000-9752c38345757e71bc50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2196060000-6bfdfa3b3cf55b0d0a48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4292010000-03150730839422841903View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aov-9431000000-ea81c5b07d87a27a8447View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-05c8a9d62d254739db0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-05c8a9d62d254739db0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4o-0009000000-cb76981d005b2d29015fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01r2-1079070000-046e4941f8c24b6c5b47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-2096000000-5442327b50ac66506c7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vl-1393000000-27948ba174c962cadfc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-af6a422dabc6060234c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0179-0099071000-da7ca7345da2cf2520c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tr-0099036000-0a45f14bec1abdce3545View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093397
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065358
KNApSAcK IDNot Available
Chemspider ID74858194
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802303
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available