Showing metabocard for DG(a-17:0/a-17:0/0:0) (BMDB0065078)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:55:45 UTC
Update Date2020-04-22 16:03:15 UTC
BMDB IDBMDB0065078
Secondary Accession Numbers
  • BMDB65078
Metabolite Identification
Common NameDG(a-17:0/a-17:0/0:0)
DescriptionDG(a-17:0/a-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(a-17:0/a-17:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Dianteisoheptadecanoyl-rac-glycerolHMDB
DG(A-17:0/A-17:0)HMDB
DiglycerideHMDB
Diacylglycerol(a-17:0/a-17:0)HMDB
DAG(A-17:0/A-17:0)HMDB
DiacylglycerolHMDB
DG(34:0)HMDB
DAG(34:0)HMDB
Diacylglycerol(34:0)HMDB
DG(a-17:0/a-17:0/0:0)Lipid Annotator
Chemical FormulaC37H72O5
Average Molecular Weight596.978
Monoisotopic Molecular Weight596.537975418
IUPAC Name(2S)-1-hydroxy-3-[(14-methylhexadecanoyl)oxy]propan-2-yl 14-methylhexadecanoate
Traditional Name(2S)-1-hydroxy-3-[(14-methylhexadecanoyl)oxy]propan-2-yl 14-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C37H72O5/c1-5-33(3)27-23-19-15-11-7-9-13-17-21-25-29-36(39)41-32-35(31-38)42-37(40)30-26-22-18-14-10-8-12-16-20-24-28-34(4)6-2/h33-35,38H,5-32H2,1-4H3/t33?,34?,35-/m0/s1
InChI KeyBSOKNQZTJRBKRA-YLNHBKTGSA-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
logP10.04ALOGPS
logP12.58ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity176.8 m³·mol⁻¹ChemAxon
Polarizability78.24 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, Positivesplash10-0uds-9246456000-c0e4c63e580ca6b2c980View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(a-17:0/a-17:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-225e45a97a85093b82dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009071000-b74e5f4f76ce6f221d5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0009036000-3cf6cc7cd7ef06c8b072View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-af6a422dabc6060234c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009071000-8ebd3d9601b1d90d7c1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0009036000-3549be075a641ef6c33fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-05c8a9d62d254739db0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-05c8a9d62d254739db0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0019001000-20b54ac5272dd571733eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1048190000-f2427dfce3e9a4f4ce6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kdi-6297130000-f36eaab6ca1369a52b91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-9462000000-57c535ccbdbd66f4564cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-1054090000-123dda256b2652371afeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-1092000000-3278721fab3694e4a6f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-0090000000-270df76a693a9d6ef676View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093806
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065764
KNApSAcK IDNot Available
Chemspider ID74858393
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802498
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available