Showing metabocard for DG(13:0/0:0/i-14:0) (BMDB0064464)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:44:13 UTC
Update Date2020-04-22 15:59:22 UTC
BMDB IDBMDB0064464
Secondary Accession Numbers
  • BMDB64464
Metabolite Identification
Common NameDG(13:0/0:0/i-14:0)
DescriptionDG(13:0/0:0/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-Animal fats-3-isotetradecanoyl-sn-glycerolHMDB
DAG(13:0/0:0/I-14:0)HMDB
1-Tridecyloyl-3-isotetradecanoyl-sn-glycerolHMDB
Diacylglycerol(13:0/0:0/i-14:0)HMDB
DiglycerideHMDB
DiacylglycerolHMDB
DAG(27:0)HMDB
DG(27:0)HMDB
Diacylglycerol(27:0)HMDB
DG(13:0/0:0/i-14:0)Lipid Annotator
Chemical FormulaC30H58O5
Average Molecular Weight498.789
Monoisotopic Molecular Weight498.428424968
IUPAC Name(2R)-2-hydroxy-3-(tridecanoyloxy)propyl 12-methyltridecanoate
Traditional Name(2R)-2-hydroxy-3-(tridecanoyloxy)propyl 12-methyltridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C30H58O5/c1-4-5-6-7-8-9-10-14-17-20-23-29(32)34-25-28(31)26-35-30(33)24-21-18-15-12-11-13-16-19-22-27(2)3/h27-28,31H,4-26H2,1-3H3/t28-/m1/s1
InChI KeyFASRYTTUJYENSE-MUUNZHRXSA-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
logP8.87ALOGPS
logP9.62ChemAxon
logS-7.1ALOGPS
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 Count28ChemAxon
Refractivity144.64 m³·mol⁻¹ChemAxon
Polarizability64.97 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, Positivesplash10-0apm-6912010000-48280d2bb03e27b4a1f7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0091700000-0fd69b6f8e3eb2143a87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01xt-2190100000-294b8adf92d2f3fd4e50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvj-0590000000-409ee30e0a09216d1018View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-5460900000-d58946183524f0951110View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9430300000-428b1f78a05d3aa94268View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9310000000-48be5b95625bcc1b22f8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093192
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065153
KNApSAcK IDNot Available
Chemspider ID59692414
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799658
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available