Showing metabocard for TG(i-21:0/17:0/i-14:0) (BMDB0069883)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:48:45 UTC
Update Date2020-04-22 16:33:40 UTC
BMDB IDBMDB0069883
Secondary Accession Numbers
  • BMDB69883
Metabolite Identification
Common NameTG(i-21:0/17:0/i-14:0)
DescriptionTG(i-21:0/17:0/i-14:0) 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-21:0/17:0/i-14:0) is made up of one 19-methyleicosanoyl(R1), one heptadecanoyl(R2), and one 12-methyltridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoheneicosanoyl-2-margaroyl-3-isotetradecanoyl-glycerolSMPDB, HMDB
TG(i-21:0/17:0/i-14:0)SMPDB
TG(52:0)SMPDB, HMDB
Tag(i-21:0/17:0/i-14:0)SMPDB, HMDB
Tag(52:0)SMPDB, HMDB
Triacylglycerol(i-21:0/17:0/i-14:0)SMPDB, HMDB
Triacylglycerol(52:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoheneicosanoyl-2-heptadecanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-21:0/17:0/i-14:0)Lipid Annotator, HMDB
Tracylglycerol(52:0)Lipid Annotator, HMDB
Chemical FormulaC55H106O6
Average Molecular Weight863.447
Monoisotopic Molecular Weight862.798941133
IUPAC Name(2S)-2-(heptadecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propyl 19-methylicosanoate
Traditional Name(2S)-2-(heptadecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propyl 19-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H106O6/c1-6-7-8-9-10-11-12-13-18-22-25-32-37-42-47-55(58)61-52(49-60-54(57)46-41-36-31-27-26-29-34-39-44-51(4)5)48-59-53(56)45-40-35-30-24-21-19-16-14-15-17-20-23-28-33-38-43-50(2)3/h50-52H,6-49H2,1-5H3/t52-/m0/s1
InChI KeyAQKSFRCSBPZJIX-MPLRIKRWSA-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
logP10.43ALOGPS
logP20.39ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity259.59 m³·mol⁻¹ChemAxon
Polarizability117.3 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-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-0000094030-9db5d2cd233c9033246aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0095011010-0e0351fec9b09779c7b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0097000000-1a4aecd76d27c10c4b1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2094000000-3db2e4cbd2bb681c36afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-0054042090-5b38f73c4f27116f80e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mk-0094010000-728ff3642a5f27338863View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1196000000-16abc9a23c0aaf60ce4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-0010094030-addb872b897743c30d5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0158-0040090040-443951738d8ac6920817View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5441021190-5b21689494fac6cec0c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9530011220-43a93cbe8bf96ea780feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-7697002000-94f46a8a88b70cf37621View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0066506
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB038528
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131774038
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available