Showing metabocard for DG(i-15:0/15:0/0:0) (BMDB0064752)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:49:43 UTC
Update Date2020-04-22 16:01:11 UTC
BMDB IDBMDB0064752
Secondary Accession Numbers
  • BMDB64752
Metabolite Identification
Common NameDG(i-15:0/15:0/0:0)
DescriptionDG(i-15:0/15:0/0:0) 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-15:0/15:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isopentadecanoyl-2-pentadecanoyl-sn-glycerolHMDB
DAG(30:0)HMDB
Diacylglycerol(30:0)HMDB
DG(I-15:0/15:0)HMDB
DiglycerideHMDB
DG(30:0)HMDB
DiacylglycerolHMDB
DAG(I-15:0/15:0)HMDB
Diacylglycerol(i-15:0/15:0)HMDB
DG(i-15:0/15:0/0:0)Lipid Annotator
Chemical FormulaC33H64O5
Average Molecular Weight540.87
Monoisotopic Molecular Weight540.475375161
IUPAC Name(2S)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]propan-2-yl pentadecanoate
Traditional Name(2S)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]propan-2-yl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C33H64O5/c1-4-5-6-7-8-9-10-11-14-18-21-24-27-33(36)38-31(28-34)29-37-32(35)26-23-20-17-15-12-13-16-19-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m0/s1
InChI KeyMTLCLEKQFNCADY-HKBQPEDESA-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
logP9.43ALOGPS
logP10.96ChemAxon
logS-7.3ALOGPS
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
Refractivity158.44 m³·mol⁻¹ChemAxon
Polarizability70.4 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, Positivesplash10-006t-5912110000-f4af3037614da19ee219View 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(i-15:0/15:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-aad3208fb30baf851225View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0080090000-d77c5eb51a7668031e3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-0080090000-bfb98f607ebd8fdeb808View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-1092050000-264a4f52224b09a4d329View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-1090000000-ef004eee8d5b95c17f69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-0290000000-e22ab1581b051e23b224View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004m-3290040000-44cb65517b2a4a0871c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056s-7390010000-1d5c5df16f03c770cf7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9340000000-0582ee3bb3a0dc818763View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-cf153cdcb2b7b638c410View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-cf153cdcb2b7b638c410View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0019010000-e8fd7c9fc564647689caView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093480
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065441
KNApSAcK IDNot Available
Chemspider ID74858236
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802344
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available