Showing metabocard for TG(i-20:0/i-16:0/a-15:0) (BMDB0067249)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:13:02 UTC
Update Date2020-04-22 16:16:59 UTC
BMDB IDBMDB0067249
Secondary Accession Numbers
  • BMDB67249
Metabolite Identification
Common NameTG(i-20:0/i-16:0/a-15:0)
DescriptionTG(i-20:0/i-16:0/a-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/i-16:0/a-15:0) is made up of one 18-methylnonadecanoyl(R1), one 14-methylpentadecanoyl(R2), and one 12-methyltetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-isohexadecanoyl-3-anteisopentadecanoyl-glycerolSMPDB, HMDB
TG(i-20:0/i-16:0/a-15:0)SMPDB
TG(51:0)SMPDB, HMDB
Tag(i-20:0/i-16:0/a-15:0)SMPDB, HMDB
Tag(51:0)SMPDB, HMDB
Triacylglycerol(i-20:0/i-16:0/a-15:0)SMPDB, HMDB
Triacylglycerol(51:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(51:0)Lipid Annotator, HMDB
Tracylglycerol(i-20:0/i-16:0/a-15:0)Lipid Annotator, HMDB
Chemical FormulaC54H104O6
Average Molecular Weight849.42
Monoisotopic Molecular Weight848.783291069
IUPAC Name(2S)-2-[(14-methylpentadecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate
Traditional Name(2S)-2-[(14-methylpentadecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C54H104O6/c1-7-50(6)42-36-30-24-20-21-26-32-38-44-53(56)59-47-51(60-54(57)45-39-33-27-19-15-14-17-23-29-35-41-49(4)5)46-58-52(55)43-37-31-25-18-13-11-9-8-10-12-16-22-28-34-40-48(2)3/h48-51H,7-47H2,1-6H3/t50?,51-/m0/s1
InChI KeyWTQCUFBQAZXOEO-NPGUAINNSA-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
logP10.28ALOGPS
logP19.79ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity254.94 m³·mol⁻¹ChemAxon
Polarizability114.58 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, Positivesplash10-014i-0000000090-1106c63e15e17379080aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1106c63e15e17379080aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a57-0000094030-056d33a45b1008a6e594View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0092010010-13ee2184e7b0093d2942View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0093000000-79f5654c1433be5907dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r6-2092000000-ecf2d521fe1f2d411092View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-0062042090-087f0db6303e7adbdaa7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0093010000-c79ec5f25c87c1a353b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu3-1093010000-ead04226cfaa890b45fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-7450031190-f4d66080140694245eb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9320011110-1fe5620ed44159ff46c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052s-7494001000-6a79fe73ed4ee44a4f47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-f995cfd7a13a01e49dc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-f995cfd7a13a01e49dc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052v-0020094030-b86da8c9fc5ae6d99879View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-5410c14454c61279c57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-5410c14454c61279c57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-0040090040-8c3d99ed56c41e412467View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0063868
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB035904
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771511
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available