Showing metabocard for TG(a-25:0/12:0/i-13:0)[rac] (BMDB0073897)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 23:09:02 UTC
Update Date2020-04-22 16:59:07 UTC
BMDB IDBMDB0073897
Secondary Accession Numbers
  • BMDB73897
Metabolite Identification
Common NameTG(a-25:0/12:0/i-13:0)[rac]
DescriptionTG(a-25:0/12:0/i-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(a-25:0/12:0/i-13:0) is made up of one 22-methyltetracosanoyl(R1), one dodecanoyl(R2), and one 11-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisopentacosanoyl-2-lauroyl-3-isotridecanoyl-glycerolSMPDB, HMDB
TG(a-25:0/12:0/i-13:0)SMPDB, HMDB
TG(50:0)SMPDB, HMDB
Tag(a-25:0/12:0/i-13:0)SMPDB, HMDB
Tag(50:0)SMPDB, HMDB
Triacylglycerol(a-25:0/12:0/i-13:0)SMPDB, HMDB
Triacylglycerol(50:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-anteisopentacosanoyl-2-dodecanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(a-25:0/12:0/i-13:0)Lipid Annotator, HMDB
Tracylglycerol(50:0)Lipid Annotator, HMDB
TG(a-25:0/12:0/i-13:0)[rac]Lipid Annotator
Chemical FormulaC53H102O6
Average Molecular Weight835.393
Monoisotopic Molecular Weight834.767641004
IUPAC Name(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C53H102O6/c1-6-8-9-10-11-22-29-35-40-45-53(56)59-50(47-58-52(55)44-39-34-30-25-26-31-36-41-48(3)4)46-57-51(54)43-38-33-28-24-21-19-17-15-13-12-14-16-18-20-23-27-32-37-42-49(5)7-2/h48-50H,6-47H2,1-5H3/t49?,50-/m0/s1
InChI KeySICIODCFICKKMC-GOOVXGPGSA-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
logP10.5ALOGPS
logP19.5ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity250.39 m³·mol⁻¹ChemAxon
Polarizability112.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-1588421d9f01dd529931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-1588421d9f01dd529931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-0000409030-3209b483bd0862d89a5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-0090909090-2d8078235266b87518d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5601102090-7ff252ff66897fbcfc9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9400001110-8150dd90b4b44bbfa4e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9653000000-38f95d0293c1b590c365View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-0100409030-1db531237f7fd98fe4cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0153204090-f70f5e2bb029b0008c9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-0392301010-abce5d2dd34914013eb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06ur-1697201000-13e387d12197f6d4310bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070520
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042521
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131777455
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available