Showing metabocard for DG(8:0/i-17:0/0:0) (BMDB0064201)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:39:26 UTC
Update Date2020-04-22 15:57:42 UTC
BMDB IDBMDB0064201
Secondary Accession Numbers
  • BMDB64201
Metabolite Identification
Common NameDG(8:0/i-17:0/0:0)
DescriptionDG(8:0/i-17:0/0:0) 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(8:0/i-17:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-isoheptadecanoyl-sn-glycerolSMPDB, HMDB
DG(8:0/i-17:0)SMPDB, HMDB
DG(25:0)SMPDB, HMDB
Dag(8:0/i-17:0)SMPDB, HMDB
Dag(25:0)SMPDB, HMDB
Diacylglycerol(8:0/i-17:0)SMPDB, HMDB
Diacylglycerol(25:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(8:0/i-17:0/0:0)SMPDB
1-octanoyl-2-isoheptadecanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-Hydroxy-3-(octanoyloxy)propan-2-yl 15-methylhexadecanoic acidGenerator, HMDB
Chemical FormulaC28H54O5
Average Molecular Weight470.735
Monoisotopic Molecular Weight470.397124839
IUPAC Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl 15-methylhexadecanoate
Traditional Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl 15-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C28H54O5/c1-4-5-6-14-18-21-27(30)32-24-26(23-29)33-28(31)22-19-16-13-11-9-7-8-10-12-15-17-20-25(2)3/h25-26,29H,4-24H2,1-3H3/t26-/m0/s1
InChI KeyAAMZYAGHOAPQAW-SANMLTNESA-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
logP8.4ALOGPS
logP8.73ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity135.44 m³·mol⁻¹ChemAxon
Polarizability59.98 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, Positivesplash10-00bi-9432210000-5f9b82bf86cb5f2a21abView 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, Positivesplash10-000i-0000900000-58096db75c52923d5681View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-0099900000-0e6a5d3c56dea6dc4564View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug0-0099900000-6009533c9e8e7faab7f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-7a02190fb3bdb7a2ef1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-0088900000-c26531784e20783fdc42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug0-0088900000-e7f9ffc6cc1638e6aaceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0umi-3196500000-6ae1b7ed677392cf4bd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-7594100000-67e4672d9b9c88d33b43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7j-9210000000-98ef3917cb5fd8161687View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000900000-00892ad2377a26943ef5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000900000-00892ad2377a26943ef5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dk-0197100000-1b08311152076314ca95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3592700000-6e214b61b96cb11c70ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mo-3962000000-c821dcdeab6c1bac0b58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1920000000-8cedfa94aff04d10e551View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092929
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064891
KNApSAcK IDNot Available
Chemspider ID74857971
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802095
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available