Showing metabocard for TG(a-21:0/10:0/a-25:0)[rac] (BMDB0069574)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:29:24 UTC
Update Date2020-04-22 16:31:43 UTC
BMDB IDBMDB0069574
Secondary Accession Numbers
  • BMDB69574
Metabolite Identification
Common NameTG(a-21:0/10:0/a-25:0)[rac]
DescriptionTG(a-21:0/10:0/a-25:0) 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(a-21:0/10:0/a-25:0) is made up of one 18-methyleicosanoyl(R1), one decanoyl(R2), and one 22-methyltetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisoheneicosanoyl-2-decanoyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(a-21:0/10:0/a-25:0)SMPDB, HMDB
TG(56:0)SMPDB, HMDB
Tag(a-21:0/10:0/a-25:0)SMPDB, HMDB
Tag(56:0)SMPDB, HMDB
Triacylglycerol(a-21:0/10:0/a-25:0)SMPDB, HMDB
Triacylglycerol(56:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-anteisoheneicosanoyl-2-animal fats-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(a-21:0/10:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(56:0)Lipid Annotator, HMDB
TG(a-21:0/10:0/a-25:0)[rac]Lipid Annotator
1-anteisoheneicosanoyl-2-decanoic acid-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
Chemical FormulaC59H114O6
Average Molecular Weight919.555
Monoisotopic Molecular Weight918.861541391
IUPAC Name(2R)-2-(decanoyloxy)-3-[(18-methylicosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2R)-2-(decanoyloxy)-3-[(18-methylicosanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C59H114O6/c1-6-9-10-11-32-41-46-51-59(62)65-56(53-64-58(61)50-45-40-36-31-27-23-19-18-21-25-29-34-38-43-48-55(5)8-3)52-63-57(60)49-44-39-35-30-26-22-17-15-13-12-14-16-20-24-28-33-37-42-47-54(4)7-2/h54-56H,6-53H2,1-5H3/t54?,55?,56-/m1/s1
InChI KeyZGNWDBICBRSBOS-IQQFNZCHSA-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
logP10.64ALOGPS
logP22.17ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity277.99 m³·mol⁻¹ChemAxon
Polarizability125.84 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, Positivesplash10-000i-0000000009-c7def20008fec39c2a2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-c7def20008fec39c2a2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kv-0000090403-626e6e9a24e8a1a3eb46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-099r-0109000101-1d51c769802c5148710dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0009000000-bd1f7c742cdeb98e4f05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-3309000000-ba4e3b2ae03a25f375efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-d5436771aefd9ce48bb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-d5436771aefd9ce48bb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kv-0001090403-af4b178ee90a2d22c454View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3512020109-9f80ad33b551093e7c4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9602010102-a7f0dc0fc70ea23555adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6948102000-7e6720ae6a01581ac312View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-8b6e3ec12cecf7aa7febView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-8b6e3ec12cecf7aa7febView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ujo-0009090909-e65194594889b1cce97aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-6318c3c954b2878c323dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-6318c3c954b2878c323dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000009-6318c3c954b2878c323dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0107040309-50d0b446d27a891bc73cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0918320101-eea1a7ee82e84027dc2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0561-1409100000-bab43f14797e3290c8f7View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0066197
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB038221
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131773754
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available