Showing metabocard for TG(22:0/i-20:0/i-20:0) (BMDB0071591)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 22:36:01 UTC
Update Date2020-04-22 16:44:31 UTC
BMDB IDBMDB0071591
Secondary Accession Numbers
  • BMDB71591
Metabolite Identification
Common NameTG(22:0/i-20:0/i-20:0)
DescriptionTG(22:0/i-20:0/i-20:0) 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(22:0/i-20:0/i-20:0) is made up of one docosanoyl(R1), one 18-methylnonadecanoyl(R2), and one 18-methylnonadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-behenoyl-2-isoeicosanoyl-3-isoeicosanoyl-glycerolSMPDB, HMDB
TG(22:0/i-20:0/i-20:0)SMPDB
TG(62:0)SMPDB, HMDB
Tag(22:0/i-20:0/i-20:0)SMPDB, HMDB
Tag(62:0)SMPDB, HMDB
Triacylglycerol(22:0/i-20:0/i-20:0)SMPDB, HMDB
Triacylglycerol(62:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-docosanoyl-2-isoeicosanoyl-3-isoeicosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(22:0/i-20:0/i-20:0)Lipid Annotator, HMDB
Tracylglycerol(62:0)Lipid Annotator, HMDB
Chemical FormulaC65H126O6
Average Molecular Weight1003.717
Monoisotopic Molecular Weight1002.955441777
IUPAC Name(2S)-2,3-bis[(18-methylnonadecanoyl)oxy]propyl docosanoate
Traditional Name(2S)-2,3-bis[(18-methylnonadecanoyl)oxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-55-63(66)69-58-62(71-65(68)57-52-47-42-37-32-27-22-20-24-29-34-39-44-49-54-61(4)5)59-70-64(67)56-51-46-41-36-31-26-21-19-23-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m0/s1
InChI KeyIFQMSBSQFBQASP-PNVGIOEQSA-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
logP24.83ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count62ChemAxon
Refractivity305.6 m³·mol⁻¹ChemAxon
Polarizability138.7 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-9000000000-69bd24ab47303770fe94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-69bd24ab47303770fe94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikf-3000009000-43bb9bd55003a3264c6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01w3-1039001100-9d10204a5b690e2866faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01pc-0029000000-8720c94fbbfd03686764View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03du-2039000000-2dcd703a17b40b699f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-86f13eebfcd113d0e408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-86f13eebfcd113d0e408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikf-3000009000-dcccca46ae0aaf548db6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-2c00a32445aeeabcfadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-2c00a32445aeeabcfadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-2c00a32445aeeabcfadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-c3905003dbbe1f31ea39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-c3905003dbbe1f31ea39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066s-4004009000-7e8a9d0b9c8475f3e18dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9111002000-d03ee4a12bbc16f77f62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abj-9232003001-ccaea1d3b015fd46a3f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kfw-4569000000-7f346f9c7332b5aa9883View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-7009005100-c7066a528cb80009c944View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009001000-62bdf6d12dad9a9ce380View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0009001000-495cf40a0e78c98be9d0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0068214
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB040223
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131775570
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available