Showing metabocard for TG(i-22:0/18:0/22:0) (BMDB0071590)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 22:35:57 UTC
Update Date2020-04-22 16:44:30 UTC
BMDB IDBMDB0071590
Secondary Accession Numbers
  • BMDB71590
Metabolite Identification
Common NameTG(i-22:0/18:0/22:0)
DescriptionTG(i-22:0/18:0/22:0) 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-22:0/18:0/22:0) is made up of one 20-methylheneicosanoyl(R1), one octadecanoyl(R2), and one docosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isodocosanoyl-2-stearoyl-3-behenoyl-glycerolSMPDB, HMDB
TG(i-22:0/18:0/22:0)SMPDB
TG(62:0)SMPDB, HMDB
Tag(i-22:0/18:0/22:0)SMPDB, HMDB
Tag(62:0)SMPDB, HMDB
Triacylglycerol(i-22:0/18:0/22:0)SMPDB, HMDB
Triacylglycerol(62:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isodocosanoyl-2-octadecanoyl-3-docosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-22:0/18:0/22:0)Lipid Annotator, HMDB
Tracylglycerol(62:0)Lipid Annotator, HMDB
Chemical FormulaC65H126O6
Average Molecular Weight1003.717
Monoisotopic Molecular Weight1002.955441777
IUPAC Name(2R)-3-[(20-methylhenicosanoyl)oxy]-2-(octadecanoyloxy)propyl docosanoate
Traditional Name(2R)-3-[(20-methylhenicosanoyl)oxy]-2-(octadecanoyloxy)propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C65H126O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-29-32-36-40-44-48-52-56-63(66)69-59-62(71-65(68)58-54-50-46-42-38-34-27-20-18-16-14-12-10-8-6-2)60-70-64(67)57-53-49-45-41-37-33-30-26-25-28-31-35-39-43-47-51-55-61(3)4/h61-62H,5-60H2,1-4H3/t62-/m1/s1
InChI KeyBAZBORFVRAKACS-YEASRJMDSA-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
logP10.55ALOGPS
logP24.99ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count63ChemAxon
Refractivity305.65 m³·mol⁻¹ChemAxon
Polarizability139.05 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, Positivesplash10-0jor-7000009900-5e41bfe89514d1b987fbView 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, Positivesplash10-0i00-7011009900-2ea959d6b23762dd94e1View 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, Positivesplash10-0bmk-9009009900-c13f96d34d48429ccc70View 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, Negativesplash10-0udr-9018004300-a70ef7a5a3b9d594ca2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02br-0019001000-02dfd5364ab23dd7259cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1029001000-984ce357f42fe1d0e3b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-9132001100-00f9815076dcbf510ffcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06di-9454002101-d582e03b6579e41fb354View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-4439000100-a2035dba4a911f27bcfaView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0068213
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB040222
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131775569
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available