Showing metabocard for TG(12:0/i-12:0/22:0) (BMDB0076430)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:35:25 UTC
Update Date2020-04-22 17:15:24 UTC
BMDB IDBMDB0076430
Secondary Accession Numbers
  • BMDB76430
Metabolite Identification
Common NameTG(12:0/i-12:0/22:0)
DescriptionTG(12:0/i-12:0/22:0) 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(12:0/i-12:0/22:0) is made up of one dodecanoyl(R1), one 10-methylundecanoyl(R2), and one docosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Dodecanoyl-2-isododecanoyl-3-docosanoyl-glycerolHMDB
TG(46:0)HMDB
Tracylglycerol(12:0/i-12:0/22:0)HMDB
TriacylglycerolHMDB
1-Dodecanoyl-2-isododecanoyl-3-behenoyl-glycerolHMDB
TAG(46:0)HMDB
TriglycerideHMDB
TAG(12:0/i-12:0/22:0)HMDB
Tracylglycerol(46:0)HMDB
(2S)-3-(Dodecanoyloxy)-2-[(10-methylundecanoyl)oxy]propyl docosanoic acidHMDB
TG(12:0/i-12:0/22:0)Lipid Annotator
Chemical FormulaC49H94O6
Average Molecular Weight779.285
Monoisotopic Molecular Weight778.705040747
IUPAC Name(2S)-3-(dodecanoyloxy)-2-[(10-methylundecanoyl)oxy]propyl docosanoate
Traditional Name(2S)-3-(dodecanoyloxy)-2-[(10-methylundecanoyl)oxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C49H94O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-33-37-41-48(51)54-44-46(55-49(52)42-38-34-30-29-31-35-39-45(3)4)43-53-47(50)40-36-32-27-25-14-12-10-8-6-2/h45-46H,5-44H2,1-4H3/t46-/m0/s1
InChI KeyWCQFLECOZHAIOU-DXQCBLCSSA-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
logP10.38ALOGPS
logP17.88ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity232.04 m³·mol⁻¹ChemAxon
Polarizability104.94 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, Positivesplash10-0002-0000000900-cb27ab2db6d10d3b0e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-cb27ab2db6d10d3b0e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-0000990700-413cb67f27764327b8d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-7e107b6a89cda9ca21deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-7e107b6a89cda9ca21deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0022-0009090900-6d8063b259e5973b7315View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0413150900-c987b3152edf8ad93499View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0594020100-6f7c72a3a85b9f72a41bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002k-1944020000-f286c716825cbe06686dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2500020900-bd6f3e6c3810e21a5e10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ae9-9700023700-5e578cf1613fea7bfc36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-6964001000-ba9d3ee66c1015b04f42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-b939d80ff7bc914006c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-089a4f4101af3f21a007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-089a4f4101af3f21a007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-0101990700-6e380e7920d4ac6823e3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0095036
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066822
KNApSAcK IDNot Available
Chemspider ID74859021
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803212
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available