Showing metabocard for DG(i-17:0/0:0/i-14:0) (BMDB0065029)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:54:55 UTC
Update Date2020-04-22 16:02:56 UTC
BMDB IDBMDB0065029
Secondary Accession Numbers
  • BMDB65029
Metabolite Identification
Common NameDG(i-17:0/0:0/i-14:0)
DescriptionDG(i-17:0/0:0/i-14:0) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isoheptadecanoyl-3-isotetradecanoyl-sn-glycerolHMDB
DAG(I-17:0/0:0/I-14:0)HMDB
DAG(31:0)HMDB
DiglycerideHMDB
Diacylglycerol(31:0)HMDB
DG(31:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(i-17:0/0:0/i-14:0)HMDB
DG(i-17:0/0:0/i-14:0)Lipid Annotator
Chemical FormulaC34H66O5
Average Molecular Weight554.897
Monoisotopic Molecular Weight554.491025225
IUPAC Name(2R)-2-hydroxy-3-[(12-methyltridecanoyl)oxy]propyl 15-methylhexadecanoate
Traditional Name(2R)-2-hydroxy-3-[(12-methyltridecanoyl)oxy]propyl 15-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C34H66O5/c1-30(2)24-20-16-12-8-6-5-7-9-14-18-22-26-33(36)38-28-32(35)29-39-34(37)27-23-19-15-11-10-13-17-21-25-31(3)4/h30-32,35H,5-29H2,1-4H3/t32-/m1/s1
InChI KeySWTXTEWZVJTFQG-JGCGQSQUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP9.42ALOGPS
logP11.24ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity162.99 m³·mol⁻¹ChemAxon
Polarizability73.2 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, Positivesplash10-03du-9187454000-e86516e2de0d856e5d2bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(i-17:0/0:0/i-14:0),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, Negativesplash10-0udi-0073090000-bf5cee0971fe4118a74bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v00-2092010000-751917a8866d69cbe739View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-1029-0290000000-9d7e0a324f67e26af509View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2273190000-68aceea80b06913ad9cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9551230000-f75fd38d186aa3b79f53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4u-9420000000-9323cb8ec9d2853be724View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093757
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065717
KNApSAcK IDNot Available
Chemspider ID59692451
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799696
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available