Showing metabocard for DG(17:0/0:0/i-18:0) (BMDB0065091)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:55:58 UTC
Update Date2020-04-22 16:03:20 UTC
BMDB IDBMDB0065091
Secondary Accession Numbers
  • BMDB65091
Metabolite Identification
Common NameDG(17:0/0:0/i-18:0)
DescriptionDG(17:0/0:0/i-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-Margaroyl-3-isooctadecanoyl-sn-glycerolHMDB
DiglycerideHMDB
Diacylglycerol(35:0)HMDB
DAG(35:0)HMDB
DAG(17:0/0:0/I-18:0)HMDB
Diacylglycerol(17:0/0:0/i-18:0)HMDB
1-Heptadecanoyl-3-isooctadecanoyl-sn-glycerolHMDB
DG(35:0)HMDB
DiacylglycerolHMDB
DG(17:0/0:0/i-18:0)Lipid Annotator
Chemical FormulaC38H74O5
Average Molecular Weight611.005
Monoisotopic Molecular Weight610.553625483
IUPAC Name(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl 16-methylheptadecanoate
Traditional Name(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C38H74O5/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-37(40)42-33-36(39)34-43-38(41)32-29-26-23-20-17-14-13-15-18-21-24-27-30-35(2)3/h35-36,39H,4-34H2,1-3H3/t36-/m1/s1
InChI KeyJIVHCFOGKYLHGX-PSXMRANNSA-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
logP10.17ALOGPS
logP13.18ChemAxon
logS-7.5ALOGPS
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 Count36ChemAxon
Refractivity181.45 m³·mol⁻¹ChemAxon
Polarizability82.09 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, Positivesplash10-00ks-9782002000-2b4e3250aaa47b460ea8View 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(17:0/0:0/i-18:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5077029000-d7bf85e24fffa53ff3b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avl-9343020000-4fd753cd944541fd88c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9211000000-b00d5715b6ffdba25583View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0066009000-48e72d467512f497d2d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-067i-3095001000-0d6afc13f760cf4d7802View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-1191000000-af1b7a2cdd93d13a9924View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093819
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065777
KNApSAcK IDNot Available
Chemspider ID59693006
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800249
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available