Showing metabocard for DG(i-18:0/8:0/0:0) (BMDB0065160)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:57:09 UTC
Update Date2020-04-22 16:03:46 UTC
BMDB IDBMDB0065160
Secondary Accession Numbers
  • BMDB65160
Metabolite Identification
Common NameDG(i-18:0/8:0/0:0)
DescriptionDG(i-18:0/8:0/0:0) 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-18:0/8:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isooctadecanoyl-2-capryloyl-sn-glycerolHMDB
DAG(26:0)HMDB
Diacylglycerol(26:0)HMDB
Diacylglycerol(i-18:0/8:0)HMDB
DiglycerideHMDB
DAG(I-18:0/8:0)HMDB
DG(26:0)HMDB
1-Isooctadecanoyl-2-octanoyl-sn-glycerolHMDB
DG(I-18:0/8:0)HMDB
DiacylglycerolHMDB
DG(i-18:0/8:0/0:0)Lipid Annotator
Chemical FormulaC29H56O5
Average Molecular Weight484.762
Monoisotopic Molecular Weight484.412774903
IUPAC Name(2S)-3-hydroxy-2-(octanoyloxy)propyl 16-methylheptadecanoate
Traditional Name(2S)-3-hydroxy-2-(octanoyloxy)propyl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C29H56O5/c1-4-5-6-15-20-23-29(32)34-27(24-30)25-33-28(31)22-19-17-14-12-10-8-7-9-11-13-16-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m0/s1
InChI KeyNOIHLMPTYKOKAX-MHZLTWQESA-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
logP8.66ALOGPS
logP9.18ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity140.04 m³·mol⁻¹ChemAxon
Polarizability62.2 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, Positivesplash10-0079-9260220000-ba89641be7264cc844ffView 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, Positivesplash10-0udi-0000090000-750d6142c24d0f90ad88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxu-0099710000-c42775ecc857e528bfbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0099360000-f7566f54a031e862b9cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-29fe35fa797afe8d3e62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxu-0099710000-a8829e701eaa625ab5f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0099360000-714f33963b8cf173df82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f9i-4674900000-3589f8f128df11f4c4dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05s3-9334000000-e092d12c1efd261d0eefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-9310000000-b415e9ff9b4cfe5fbfcdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-1932300000-19713c42203854baec89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003u-3971000000-135f421cbc967cb05b82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-0890000000-193edf433d76b3ca6b16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-08646752da5440d3c87eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-08646752da5440d3c87eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03r0-0179010000-d9e4d006dc4ed0e5d7bbView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093888
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065846
KNApSAcK IDNot Available
Chemspider ID74858429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802533
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available