Showing metabocard for TG(20:0/10:0/22:0) (BMDB0066462)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 18:58:49 UTC
Update Date2020-05-20 23:11:34 UTC
BMDB IDBMDB0066462
Secondary Accession Numbers
  • BMDB66462
Metabolite Identification
Common NameTG(20:0/10:0/22:0)
DescriptionTG(20:0/10:0/22:0) 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(20:0/10:0/22:0) is made up of one eicosanoyl(R1), one decanoyl(R2), and one docosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-arachidoyl-2-decanoyl-3-behenoyl-glycerol SMPDB, HMDB
TG(52:0) SMPDB, HMDB
Tag(20:0/10:0/22:0) SMPDB, HMDB
Tag(52:0) SMPDB, HMDB
Triacylglycerol(20:0/10:0/22:0) SMPDB, HMDB
Triacylglycerol(52:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(20:0/10:0/22:0)SMPDB
1-eicosanoyl-2-animal fats-3-docosanoyl-glycerolLipid Annotator, HMDB
TAG(20:0/10:0/22:0)Lipid Annotator
TriacylglycerolLipid Annotator
TAG(52:0)Lipid Annotator
1-arachidonyl-2-decanoic acid-3-behenoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(20:0/10:0/22:0)Lipid Annotator, HMDB
TG(52:0)Lipid Annotator
Tracylglycerol(52:0)Lipid Annotator, HMDB
Chemical FormulaC55H106O6
Average Molecular Weight863.447
Monoisotopic Molecular Weight862.798941133
IUPAC Name(2S)-2-(decanoyloxy)-3-(icosanoyloxy)propyl docosanoate
Traditional Name(2S)-2-(decanoyloxy)-3-(icosanoyloxy)propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C55H106O6/c1-4-7-10-13-16-18-20-22-24-26-27-29-31-33-35-37-40-42-45-48-54(57)60-51-52(61-55(58)49-46-43-38-15-12-9-6-3)50-59-53(56)47-44-41-39-36-34-32-30-28-25-23-21-19-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m0/s1
InChI KeyGTTSLUICMSQWAM-MPLRIKRWSA-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
logP10.69ALOGPS
logP20.7ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity259.69 m³·mol⁻¹ChemAxon
Polarizability118.12 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, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wfx-0000094030-4d5d186c929859fb5144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03kl-0239001010-652e4b36219e97a741a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03kl-0139000000-49ceeb8b894a1b59ca8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-022l-4549000000-e09d5053dfcbe7bb783bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3520022090-84cfdbf5ec8aba2dbee1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9711010120-e3111cbf8f849b764d95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6859002000-b07e325d0c15ea037324View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mk-0009099090-87917b0cda56b14c0777View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0116031190-4c8d21a5c128f7b8129bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gvk-0619010010-a7e6f04e6028e9a6c44eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06ya-1419010000-f6846bdf26cde8f5d952View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h93-0000094030-b2351af6dff082abdd0cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0063077
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB035118
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available