Showing metabocard for TG(22:0/22:0/i-16:0) (BMDB0071088)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 22:04:44 UTC
Update Date2020-04-22 16:41:19 UTC
BMDB IDBMDB0071088
Secondary Accession Numbers
  • BMDB71088
Metabolite Identification
Common NameTG(22:0/22:0/i-16:0)
DescriptionTG(22:0/22:0/i-16:0) 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(22:0/22:0/i-16:0) is made up of one docosanoyl(R1), one docosanoyl(R2), and one 14-methylpentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-behenoyl-2-behenoyl-3-isohexadecanoyl-glycerolSMPDB, HMDB
TG(22:0/22:0/i-16:0)SMPDB
TG(60:0)SMPDB, HMDB
Tag(22:0/22:0/i-16:0)SMPDB, HMDB
Tag(60:0)SMPDB, HMDB
Triacylglycerol(22:0/22:0/i-16:0)SMPDB, HMDB
Triacylglycerol(60:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-docosanoyl-2-docosanoyl-3-isohexadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(60:0)Lipid Annotator, HMDB
Tracylglycerol(22:0/22:0/i-16:0)Lipid Annotator, HMDB
Chemical FormulaC63H122O6
Average Molecular Weight975.663
Monoisotopic Molecular Weight974.924141648
IUPAC Name(2S)-1-(docosanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propan-2-yl docosanoate
Traditional Name(2S)-1-(docosanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C63H122O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-46-50-54-61(64)67-57-60(58-68-62(65)55-51-47-43-39-36-35-37-41-45-49-53-59(3)4)69-63(66)56-52-48-44-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h59-60H,5-58H2,1-4H3/t60-/m0/s1
InChI KeyIILZDRGRHSDONF-WDLSKMLESA-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
logP10.57ALOGPS
logP24.1ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity296.45 m³·mol⁻¹ChemAxon
Polarizability134.82 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, Negativesplash10-059i-0098003002-f1f19c9c8bc9ee1b61f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0089001000-436c63123f4fef3d45e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-3098000000-859bcebb99dd2d0f4008View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-0036005109-709533c543126ac9a26eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0029001000-3c6471e29cf58923f0e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n0-1039002000-534ad2d895b00df940caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0179-0000009907-b89765fabeaf170a4cc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03f6-0090009009-32c465563c9990203026View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5202003209-f9c484e969cd5b8a73dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9203002101-2940c9bd68cbbe4aa501View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-5319000100-175789f8d20b8873814eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00n0-0011009907-34c14cb3bb53561c207eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0067711
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB039722
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131775146
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available