Showing metabocard for DG(i-18:0/0:0/18:0) (BMDB0065224)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:58:15 UTC
Update Date2020-04-22 16:04:10 UTC
BMDB IDBMDB0065224
Secondary Accession Numbers
  • BMDB65224
Metabolite Identification
Common NameDG(i-18:0/0:0/18:0)
DescriptionDG(i-18:0/0:0/18:0) 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-Isooctadecanoyl-3-octadecanoyl-sn-glycerolHMDB
Diacylglycerol(i-18:0/0:0/18:0)HMDB
DAG(36:0)HMDB
Diacylglycerol(36:0)HMDB
DAG(I-18:0/0:0/18:0)HMDB
1-Isooctadecanoyl-3-stearoyl-sn-glycerolHMDB
DiglycerideHMDB
DG(36:0)HMDB
DiacylglycerolHMDB
DG(i-18:0/0:0/18:0)Lipid Annotator
Chemical FormulaC39H76O5
Average Molecular Weight625.032
Monoisotopic Molecular Weight624.569275547
IUPAC Name(2S)-2-hydroxy-3-[(16-methylheptadecanoyl)oxy]propyl octadecanoate
Traditional Name(2S)-2-hydroxy-3-[(16-methylheptadecanoyl)oxy]propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C39H76O5/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-38(41)43-34-37(40)35-44-39(42)33-30-27-24-21-18-15-14-16-19-22-25-28-31-36(2)3/h36-37,40H,4-35H2,1-3H3/t37-/m0/s1
InChI KeyJZJPJLZHAMWFOH-QNGWXLTQSA-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
logP10.26ALOGPS
logP13.62ChemAxon
logS-7.6ALOGPS
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 Count37ChemAxon
Refractivity186.05 m³·mol⁻¹ChemAxon
Polarizability84.26 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, Positivesplash10-03y1-8591302000-16b2e17a2fb0d4aecf14View 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-18:0/0:0/18:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-0066009000-287900fe645c8901d16aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00si-2094001000-b744c67c983950736062View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-1193000000-b4ba1422a965b84a8b71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-5077009000-252d45864e22f08bece3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9254002000-c544b80f2d8a733977c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9212000000-2bfe0be9b6c3db36451aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093952
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065909
KNApSAcK IDNot Available
Chemspider ID59693019
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800262
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available