Showing metabocard for DG(13:0/0:0/i-17:0) (BMDB0064508)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:44:59 UTC
Update Date2020-04-22 15:59:39 UTC
BMDB IDBMDB0064508
Secondary Accession Numbers
  • BMDB64508
Metabolite Identification
Common NameDG(13:0/0:0/i-17:0)
DescriptionDG(13:0/0:0/i-17:0) 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-Animal fats-3-isoheptadecanoyl-sn-glycerolHMDB
1-Tridecyloyl-3-isoheptadecanoyl-sn-glycerolHMDB
DAG(30:0)HMDB
Diacylglycerol(30:0)HMDB
DiglycerideHMDB
DG(30:0)HMDB
DAG(13:0/0:0/I-17:0)HMDB
Diacylglycerol(13:0/0:0/i-17:0)HMDB
DiacylglycerolHMDB
DG(13:0/0:0/i-17:0)Lipid Annotator
Chemical FormulaC33H64O5
Average Molecular Weight540.87
Monoisotopic Molecular Weight540.475375161
IUPAC Name(2R)-2-hydroxy-3-(tridecanoyloxy)propyl 15-methylhexadecanoate
Traditional Name(2R)-2-hydroxy-3-(tridecanoyloxy)propyl 15-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C33H64O5/c1-4-5-6-7-8-9-14-17-20-23-26-32(35)37-28-31(34)29-38-33(36)27-24-21-18-15-12-10-11-13-16-19-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m1/s1
InChI KeyBEJPRRUKFSFWTK-WJOKGBTCSA-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
logP9.47ALOGPS
logP10.96ChemAxon
logS-7.3ALOGPS
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
Refractivity158.44 m³·mol⁻¹ChemAxon
Polarizability71.39 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, Positivesplash10-00tk-8923120000-d6b559bcd11f31edfd81View 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(13:0/0:0/i-17:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-4463190000-21dd303fbebb6bde13dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9432120000-fdd3dfff99f51a77aa41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-26955d30321815f9439eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0092080000-502beeb51db89cce1393View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0309-2191010000-44bd661a49163ed8064aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0mi2-1490000000-1c52a8fb8cc919a6b2d0View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093236
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065197
KNApSAcK IDNot Available
Chemspider ID59692804
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800046
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available