Showing metabocard for DG(i-16:0/i-15:0/0:0) (BMDB0064908)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:52:36 UTC
Update Date2020-04-22 16:02:10 UTC
BMDB IDBMDB0064908
Secondary Accession Numbers
  • BMDB64908
Metabolite Identification
Common NameDG(i-16:0/i-15:0/0:0)
DescriptionDG(i-16:0/i-15:0/0:0) 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-16:0/i-15:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isohexadecanoyl-2-isopentadecanoyl-sn-glycerolHMDB
Diacylglycerol(31:0)HMDB
DAG(31:0)HMDB
DG(I-16:0/I-15:0)HMDB
DiglycerideHMDB
DG(31:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(i-16:0/i-15:0)HMDB
DAG(I-16:0/I-15:0)HMDB
DG(i-16:0/i-15:0/0:0)Lipid Annotator
Chemical FormulaC34H66O5
Average Molecular Weight554.897
Monoisotopic Molecular Weight554.491025225
IUPAC Name(2S)-3-hydroxy-2-[(13-methyltetradecanoyl)oxy]propyl 14-methylpentadecanoate
Traditional Name(2S)-3-hydroxy-2-[(13-methyltetradecanoyl)oxy]propyl 14-methylpentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C34H66O5/c1-30(2)24-20-16-12-8-5-6-10-14-18-22-26-33(36)38-29-32(28-35)39-34(37)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h30-32,35H,5-29H2,1-4H3/t32-/m0/s1
InChI KeyGTIRSLSRWHQMSK-YTTGMZPUSA-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
logP9.36ALOGPS
logP11.24ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity162.99 m³·mol⁻¹ChemAxon
Polarizability72.26 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, Positivesplash10-01p9-9376554000-19296bcbccee2db6bb54View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(i-16:0/i-15:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-661e7490c4a4f33750c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dt-0099090000-24b5118cddd793c01dd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03kb-0099090000-06e4c5a84216e889a90eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e0-0019000000-c9f8c0514a03b272bd0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056s-1191040000-366c12c842f3f3c0c901View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004r-6492020000-9c5f44e36c80d2f38c0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-9640000000-e874bc4878f22256ad6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-1093050000-dedf4cbef0611882b76dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abc-1090000000-22ebc386dc93ed93ba9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-1290000000-a7fb34f06c8d19d961ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-6ba60dd2741c679ba5aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dt-0088090000-0b6f976b1a59e75f6c08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03kb-0088090000-2c0b1ee3fb545625de7bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093636
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065596
KNApSAcK IDNot Available
Chemspider ID74858312
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802417
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available