Showing metabocard for TG(i-21:0/i-18:0/12:0) (BMDB0070594)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 21:33:17 UTC
Update Date2020-04-22 16:38:10 UTC
BMDB IDBMDB0070594
Secondary Accession Numbers
  • BMDB70594
Metabolite Identification
Common NameTG(i-21:0/i-18:0/12:0)
DescriptionTG(i-21:0/i-18:0/12:0) 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/i-18:0/12:0) is made up of one 19-methyleicosanoyl(R1), one 16-methylheptadecanoyl(R2), and one dodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoheneicosanoyl-2-isooctadecanoyl-3-lauroyl-glycerolSMPDB, HMDB
TG(i-21:0/i-18:0/12:0)SMPDB
TG(51:0)SMPDB, HMDB
Tag(i-21:0/i-18:0/12:0)SMPDB, HMDB
Tag(51:0)SMPDB, HMDB
Triacylglycerol(i-21:0/i-18:0/12:0)SMPDB, HMDB
Triacylglycerol(51:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoheneicosanoyl-2-isooctadecanoyl-3-dodecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(51:0)Lipid Annotator, HMDB
Tracylglycerol(i-21:0/i-18:0/12:0)Lipid Annotator, HMDB
Chemical FormulaC54H104O6
Average Molecular Weight849.42
Monoisotopic Molecular Weight848.783291069
IUPAC Name(2R)-3-(dodecanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl 19-methylicosanoate
Traditional Name(2R)-3-(dodecanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl 19-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C54H104O6/c1-6-7-8-9-10-22-29-34-39-44-52(55)58-47-51(60-54(57)46-41-36-31-26-21-17-16-19-24-28-33-38-43-50(4)5)48-59-53(56)45-40-35-30-25-20-15-13-11-12-14-18-23-27-32-37-42-49(2)3/h49-51H,6-48H2,1-5H3/t51-/m1/s1
InChI KeySHNXDYCDBJIWJC-NLXJDERGSA-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
logP10.42ALOGPS
logP19.94ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity254.99 m³·mol⁻¹ChemAxon
Polarizability115.18 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, Positivesplash10-00r2-0000094030-0fb8b315fc8a6da6de1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0561-0938030020-2a89ac11e125e1e29d11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057j-0839010000-349fabcf175d9a3843bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0561-5987000000-748e11c05186f9d689f8View 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, Positivesplash10-00r2-0000094030-f433c217f2f39856512bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-4340021190-8775467fc035bf30d487View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9380021430-98630459ee794bf26d61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-4966000000-06c7b7563075cbb6db50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0315042090-ba6cfb782a28d2d5874aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06r2-0259011000-1e13e98c18a645e94579View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-3659000000-dace0291e9a540776579View 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, Positivesplash10-14x0-0009099090-3624b71d2bc56758ed13View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0067217
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB039233
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131774693
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available