Showing metabocard for DG(a-17:0/8:0/0:0) (BMDB0064982)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:54:07 UTC
Update Date2020-04-22 16:02:38 UTC
BMDB IDBMDB0064982
Secondary Accession Numbers
  • BMDB64982
Metabolite Identification
Common NameDG(a-17:0/8:0/0:0)
DescriptionDG(a-17:0/8:0/0:0) 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(a-17:0/8:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Anteisoheptadecanoyl-2-capryloyl-sn-glycerolHMDB
DG(25:0)HMDB
DAG(25:0)HMDB
Diacylglycerol(25:0)HMDB
DAG(A-17:0/8:0)HMDB
DiglycerideHMDB
1-Anteisoheptadecanoyl-2-octanoyl-sn-glycerolHMDB
DG(A-17:0/8:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(a-17:0/8:0)HMDB
DG(a-17:0/8:0/0:0)Lipid Annotator
Chemical FormulaC28H54O5
Average Molecular Weight470.735
Monoisotopic Molecular Weight470.397124839
IUPAC Name(2S)-3-hydroxy-2-(octanoyloxy)propyl 14-methylhexadecanoate
Traditional Name(2S)-3-hydroxy-2-(octanoyloxy)propyl 14-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C28H54O5/c1-4-6-7-14-19-22-28(31)33-26(23-29)24-32-27(30)21-18-16-13-11-9-8-10-12-15-17-20-25(3)5-2/h25-26,29H,4-24H2,1-3H3/t25?,26-/m0/s1
InChI KeyOBEZSACPJJYLPL-AMVUTOCUSA-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
logP8.53ALOGPS
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
Polarizability59.81 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, Positivesplash10-004i-9361130000-daa963c979b6ada03893View 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, Negativesplash10-00kf-1922300000-42725d48efc57267bd88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-3971000000-46eb1c0d5d3ecef886dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-1890000000-95e9fdd8573bc8a0b620View in MoNA
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, Positivesplash10-0umi-3673900000-2047802cbdbe28175e7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9223000000-ab503afddaa0b487c7b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9310000000-26fa1e02088ef38dfd70View 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, Positivesplash10-0006-0000900000-00892ad2377a26943ef5View 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
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093710
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065670
KNApSAcK IDNot Available
Chemspider ID74858346
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802451
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available