Showing metabocard for TG(i-20:0/a-13:0/i-15:0) (BMDB0066332)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 18:56:31 UTC
Update Date2020-04-22 16:11:11 UTC
BMDB IDBMDB0066332
Secondary Accession Numbers
  • BMDB66332
Metabolite Identification
Common NameTG(i-20:0/a-13:0/i-15:0)
DescriptionTG(i-20:0/a-13:0/i-15:0) 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(i-20:0/a-13:0/i-15:0) is made up of one 18-methylnonadecanoyl(R1), one 10-methyldodecanoyl(R2), and one 13-methyltetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-anteisotridecanoyl-3-isopentadecanoyl-glycerolSMPDB, HMDB
TG(i-20:0/a-13:0/i-15:0)SMPDB
TG(48:0)SMPDB, HMDB
Tag(i-20:0/a-13:0/i-15:0)SMPDB, HMDB
Tag(48:0)SMPDB, HMDB
Triacylglycerol(i-20:0/a-13:0/i-15:0)SMPDB, HMDB
Triacylglycerol(48:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(48:0)Lipid Annotator, HMDB
Tracylglycerol(i-20:0/a-13:0/i-15:0)Lipid Annotator, HMDB
Chemical FormulaC51H98O6
Average Molecular Weight807.339
Monoisotopic Molecular Weight806.736340876
IUPAC Name(2S)-2-[(10-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate
Traditional Name(2S)-2-[(10-methyldodecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C51H98O6/c1-7-47(6)39-33-27-23-24-30-36-42-51(54)57-48(44-56-50(53)41-35-29-22-18-14-16-20-26-32-38-46(4)5)43-55-49(52)40-34-28-21-17-13-11-9-8-10-12-15-19-25-31-37-45(2)3/h45-48H,7-44H2,1-6H3/t47?,48-/m0/s1
InChI KeyOGNQKXNYFJNWFJ-HOMNMMCZSA-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
logP10.16ALOGPS
logP18.45ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity241.13 m³·mol⁻¹ChemAxon
Polarizability108.29 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, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066z-0000490030-19771dd9ab7ef10be4ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-0092010010-84dc5539116a58f9db60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0193000000-7f582c54e344b9d0093aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-2392000000-e3c852bc21a250dcb52fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6720131190-2a0b67b27b6c7689526cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abj-9510012200-56e3255c73e6f27c08a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-8893002000-3160b885835015212cfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0063231090-bd3ee105ddb6afc67920View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01oy-0093010000-c1ae4c5ef8dea4ed23b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fu-1294000000-c9d1bbaac7b40d04f34eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-c9b5cf0ac5a5011ec584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-c9b5cf0ac5a5011ec584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mn-0010490030-00cf94755ffecd1be96eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-497b97a123d4ddbee56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-497b97a123d4ddbee56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gvk-0040090040-f12782f047be6ac83946View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0062947
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034988
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770622
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available