Showing metabocard for DG(i-19:0/8:0/0:0) (BMDB0065271)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:59:08 UTC
Update Date2020-04-22 16:04:29 UTC
BMDB IDBMDB0065271
Secondary Accession Numbers
  • BMDB65271
Metabolite Identification
Common NameDG(i-19:0/8:0/0:0)
DescriptionDG(i-19:0/8:0/0:0) 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-19:0/8:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isononadecanoyl-2-capryloyl-sn-glycerolHMDB
DiglycerideHMDB
DG(I-19:0/8:0)HMDB
DiacylglycerolHMDB
1-Isononadecanoyl-2-octanoyl-sn-glycerolHMDB
DAG(I-19:0/8:0)HMDB
DAG(27:0)HMDB
DG(27:0)HMDB
Diacylglycerol(i-19:0/8:0)HMDB
Diacylglycerol(27:0)HMDB
DG(i-19:0/8:0/0:0)Lipid Annotator
Chemical FormulaC30H58O5
Average Molecular Weight498.789
Monoisotopic Molecular Weight498.428424968
IUPAC Name(2S)-3-hydroxy-2-(octanoyloxy)propyl 17-methyloctadecanoate
Traditional Name(2S)-3-hydroxy-2-(octanoyloxy)propyl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C30H58O5/c1-4-5-6-16-21-24-30(33)35-28(25-31)26-34-29(32)23-20-18-15-13-11-9-7-8-10-12-14-17-19-22-27(2)3/h27-28,31H,4-26H2,1-3H3/t28-/m0/s1
InChI KeySBTWYVYIALZLFX-NDEPHWFRSA-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
logP8.91ALOGPS
logP9.62ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity144.64 m³·mol⁻¹ChemAxon
Polarizability64.28 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, Positivesplash10-0zmr-9250120000-f4a2010ddb495ef021d8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-a9ba57775b608c6a41e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-14ir-0099710000-831abda81c64a9d6035bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1529-0099360000-2f431fe1ea93578cbfc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-4859985946bf7e9eacd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-14ir-0099710000-6423509dcae51881a1e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1529-0099360000-4dcb06d37fb2687dbc48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f92-4673900000-f9ac8933111c1ecb7156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0560-9333100000-705fb6f9e1ef8ae12c64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9310000000-210da1ecbb8fd4effd54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-a1da0daa9ba9e864d68fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000090000-a1da0daa9ba9e864d68fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-0179010000-4c21e07f35c1ee00307bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-1932300000-497529a84ed17f0ba8f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002e-3971000000-5f4f6352d50e09bcc9aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-0890000000-5738c6a9223c77167875View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093999
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065955
KNApSAcK IDNot Available
Chemspider ID74858483
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802585
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available