Showing metabocard for TG(12:0/i-20:0/13:0) (BMDB0077439)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 05:41:03 UTC
Update Date2020-04-22 17:21:48 UTC
BMDB IDBMDB0077439
Secondary Accession Numbers
  • BMDB77439
Metabolite Identification
Common NameTG(12:0/i-20:0/13:0)
DescriptionTG(12:0/i-20:0/13:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(12:0/i-20:0/13:0) is made up of one dodecanoyl(R1), one 18-methylnonadecanoyl(R2), and one tridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-dodecanoyl-2-isoeicosanoyl-3-animal fats-glycerolLipid Annotator, HMDB
Tracylglycerol(45:0)Lipid Annotator, HMDB
TG(45:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(45:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(12:0/i-20:0/13:0)Lipid Annotator, HMDB
TG(12:0/i-20:0/13:0)Lipid Annotator
1-dodecanoyl-2-isoeicosanoyl-3-tridecyloyl-glycerolLipid Annotator, HMDB
Tracylglycerol(12:0/i-20:0/13:0)Lipid Annotator, HMDB
(2S)-1-(Dodecanoyloxy)-3-(tridecanoyloxy)propan-2-yl 18-methylnonadecanoic acidGenerator, HMDB
Chemical FormulaC48H92O6
Average Molecular Weight765.258
Monoisotopic Molecular Weight764.689390682
IUPAC Name(2S)-1-(dodecanoyloxy)-3-(tridecanoyloxy)propan-2-yl 18-methylnonadecanoate
Traditional Name(2S)-1-(dodecanoyloxy)-3-(tridecanoyloxy)propan-2-yl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C48H92O6/c1-5-7-9-11-13-15-24-28-32-36-40-47(50)53-43-45(42-52-46(49)39-35-31-27-22-14-12-10-8-6-2)54-48(51)41-37-33-29-25-21-19-17-16-18-20-23-26-30-34-38-44(3)4/h44-45H,5-43H2,1-4H3/t45-/m0/s1
InChI KeyRETSNZQDKRIDTL-GWHBCOKCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • 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
logP10.33ALOGPS
logP17.43ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity227.43 m³·mol⁻¹ChemAxon
Polarizability102.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-a4d2ee80ca7c3e155be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-a4d2ee80ca7c3e155be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-0000490300-2cb3fc87a833e8cfd64cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-d67d8405be9ea658402fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-d67d8405be9ea658402fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0090990900-39beceb9c3f77b05131eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0332240900-2c275e3674871a7b1049View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p9-0398120100-662b636b5617484e59bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08g4-2986010000-87740ad2fa394102762fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-3240110900-392c4aafa9152e26cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9181224600-89b6168975514f1e81b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-5793001000-d4d201871513d65856d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-ff24e7a6b2a2a0f76d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-ff24e7a6b2a2a0f76d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-0100490300-931ad2ef1e2ccc89c2f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0096049
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB067835
KNApSAcK IDNot Available
Chemspider ID74860032
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131804221
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available