Showing metabocard for DG(10:0/i-16:0/0:0) (BMDB0064257)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:40:23 UTC
Update Date2020-04-22 15:58:04 UTC
BMDB IDBMDB0064257
Secondary Accession Numbers
  • BMDB64257
Metabolite Identification
Common NameDG(10:0/i-16:0/0:0)
DescriptionDG(10:0/i-16:0/0:0) 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(10:0/i-16:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-decanoyl-2-isohexadecanoyl-sn-glycerolSMPDB, HMDB
DG(10:0/i-16:0)SMPDB, HMDB
DG(26:0)SMPDB, HMDB
Dag(10:0/i-16:0)SMPDB, HMDB
Dag(26:0)SMPDB, HMDB
Diacylglycerol(10:0/i-16:0)SMPDB, HMDB
Diacylglycerol(26:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(10:0/i-16:0/0:0)SMPDB
1-animal fats-2-isohexadecanoyl-sn-glycerolLipid Annotator, HMDB
1-decanoic acid-2-isohexadecanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-(Decanoyloxy)-3-hydroxypropan-2-yl 14-methylpentadecanoic acidGenerator, HMDB
Chemical FormulaC29H56O5
Average Molecular Weight484.762
Monoisotopic Molecular Weight484.412774903
IUPAC Name(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl 14-methylpentadecanoate
Traditional Name(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl 14-methylpentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C29H56O5/c1-4-5-6-7-12-16-19-22-28(31)33-25-27(24-30)34-29(32)23-20-17-14-11-9-8-10-13-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m0/s1
InChI KeyQQOACUUEZUCKEK-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 locationsNot Available
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
logP8.61ALOGPS
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
Polarizability61.97 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, Positivesplash10-08ou-9722220000-0c6e517869eddf423fe9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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, Positivesplash10-0429-0099710000-2530ca16745d30840010View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ior-0099360000-1d7b8acfe91634dac43bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05ai-1390600000-afe8a7c9c8f10d5bdeacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-3791100000-87587fb04ac029de8627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pi0-1950000000-08aa7b501a03e4350b9aView 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, Positivesplash10-0ue0-0197010000-56b59006264539f5f002View 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, Positivesplash10-0429-0099710000-4b48d8f7727a2dc58602View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ior-0099360000-fa8d248aa3982293c8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3395600000-ed2b1adb040533d625c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-9561100000-d3c8967133fa25016da3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9320000000-e9d365d2c9f0bdbbec31View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092985
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064947
KNApSAcK IDNot Available
Chemspider ID74857996
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802119
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available