Showing metabocard for TG(22:0/22:0/a-13:0)[rac] (BMDB0072109)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 23:15:58 UTC
Update Date2020-04-22 16:47:48 UTC
BMDB IDBMDB0072109
Secondary Accession Numbers
  • BMDB72109
Metabolite Identification
Common NameTG(22:0/22:0/a-13:0)[rac]
DescriptionTG(22:0/22:0/a-13:0) 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/a-13:0) is made up of one docosanoyl(R1), one docosanoyl(R2), and one 10-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-behenoyl-2-behenoyl-3-anteisotridecanoyl-glycerolSMPDB, HMDB
TG(22:0/22:0/a-13:0)SMPDB, HMDB
TG(57:0)SMPDB, HMDB
Tag(22:0/22:0/a-13:0)SMPDB, HMDB
Tag(57:0)SMPDB, HMDB
Triacylglycerol(22:0/22:0/a-13:0)SMPDB, HMDB
Triacylglycerol(57:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-docosanoyl-2-docosanoyl-3-anteisotridecanoyl-glycerolLipid Annotator, HMDB
TG(22:0/22:0/a-13:0)[rac]Lipid Annotator
Tracylglycerol(22:0/22:0/a-13:0)Lipid Annotator, HMDB
Tracylglycerol(57:0)Lipid Annotator, HMDB
Chemical FormulaC60H116O6
Average Molecular Weight933.582
Monoisotopic Molecular Weight932.877191455
IUPAC Name(2S)-1-(docosanoyloxy)-3-[(10-methyldodecanoyl)oxy]propan-2-yl docosanoate
Traditional Name(2S)-1-(docosanoyloxy)-3-[(10-methyldodecanoyl)oxy]propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C60H116O6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-47-51-58(61)64-54-57(55-65-59(62)52-48-44-41-40-42-46-50-56(4)7-3)66-60(63)53-49-45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h56-57H,5-55H2,1-4H3/t56?,57-/m0/s1
InChI KeyBHRGVSWILCWICU-WAIPXTBSSA-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
logP10.63ALOGPS
logP22.77ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity282.65 m³·mol⁻¹ChemAxon
Polarizability128.26 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, Positivesplash10-00rx-0539071307-cdc63dd6553f321b7b78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-0539021231-dcb9df2afb84f7e6fbceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-3965021580-b04012da09b90745806bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ws-0459011002-4dd2ee1c9b45ccc2a9c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01w1-0359000000-0ac47b4284a2757ef8f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pa-3459000000-be3a6939625e38c4809fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5102020209-f3c61fd7c2c0b794a99aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9204020202-cec9f8980b7f3cff9a4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-6219001000-14a422112a1655d8dfbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-01625f75b4b4ba783a5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-01625f75b4b4ba783a5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-01625f75b4b4ba783a5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-d7f05de9d3dda2286747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-d7f05de9d3dda2286747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015f-0101090907-da3275c1848745bab374View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-9922656021d8d8250343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-9922656021d8d8250343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e2-0090090009-e3f7ba383ffd6fd6ab50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0035031109-e02d99b036e09a05ded9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0029010000-0235410110e86d6a41dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-1029010000-98f1de97221523dd395cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0068732
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB040740
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131775999
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available