Showing metabocard for TG(8:0/i-24:0/a-25:0)[rac] (BMDB0074933)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:46:50 UTC
Update Date2020-04-22 17:05:39 UTC
BMDB IDBMDB0074933
Secondary Accession Numbers
  • BMDB74933
Metabolite Identification
Common NameTG(8:0/i-24:0/a-25:0)[rac]
DescriptionTG(8:0/i-24:0/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(8:0/i-24:0/a-25:0) is made up of one octanoyl(R1), one 22-methyltricosanoyl(R2), and one 22-methyltetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-isotetracosanoyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(8:0/i-24:0/a-25:0)SMPDB, HMDB
TG(57:0)SMPDB, HMDB
Tag(8:0/i-24:0/a-25:0)SMPDB, HMDB
Tag(57:0)SMPDB, HMDB
Triacylglycerol(8:0/i-24:0/a-25:0)SMPDB, HMDB
Triacylglycerol(57:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(57:0)Lipid Annotator, HMDB
1-octanoyl-2-isotetracosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TG(8:0/i-24:0/a-25:0)[rac]Lipid Annotator
Tracylglycerol(8:0/i-24:0/a-25:0)Lipid Annotator, HMDB
Chemical FormulaC60H116O6
Average Molecular Weight933.582
Monoisotopic Molecular Weight932.877191455
IUPAC Name(2S)-2-[(22-methyltricosanoyl)oxy]-3-(octanoyloxy)propyl 22-methyltetracosanoate
Traditional Name(2S)-2-[(22-methyltricosanoyl)oxy]-3-(octanoyloxy)propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C60H116O6/c1-6-8-9-38-45-50-58(61)64-53-57(66-60(63)52-47-42-37-33-29-25-21-17-12-10-14-18-22-26-30-34-39-43-48-55(3)4)54-65-59(62)51-46-41-36-32-28-24-20-16-13-11-15-19-23-27-31-35-40-44-49-56(5)7-2/h55-57H,6-54H2,1-5H3/t56?,57-/m0/s1
InChI KeyBIQDSLRBBSDPJO-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
logP10.6ALOGPS
logP22.61ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity282.59 m³·mol⁻¹ChemAxon
Polarizability127.73 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, Positivesplash10-0udi-0000000009-17a624689fa0f3e94e77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-17a624689fa0f3e94e77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyr-0000090403-45fb00775f066dde9d03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5105020109-ad7d2e27e21f8ae8e430View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1009-8109200122-c51bdec72e00eb993968View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9614700000-64efb710fecb6f5a0b25View 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, Positivesplash10-0uyr-0001090403-b66d65728d644aedb654View 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, Negativesplash10-001i-0505240309-0725a7684ffa854d06f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000y-0509210100-d7dbf5d99f3f388fcd97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2809200100-7e74e18943ba04b346f3View 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, Positivesplash10-007c-0009090909-c4594896f340e8690c13View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071559
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043560
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778364
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available