Showing metabocard for TG(i-14:0/i-22:0/i-22:0) (BMDB0082144)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 05:47:54 UTC
Update Date2020-04-22 17:51:30 UTC
BMDB IDBMDB0082144
Secondary Accession Numbers
  • BMDB82144
Metabolite Identification
Common NameTG(i-14:0/i-22:0/i-22:0)
DescriptionTG(i-14:0/i-22:0/i-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(i-14:0/i-22:0/i-22:0) is made up of one 12-methyltridecanoyl(R1), one 20-methylheneicosanoyl(R2), and one 20-methylheneicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetradecanoyl-2-isodocosanoyl-3-isodocosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-14:0/i-22:0/i-22:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(58:0)Lipid Annotator, HMDB
Tracylglycerol(58:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(i-14:0/i-22:0/i-22:0)Lipid Annotator, HMDB
TG(i-14:0/i-22:0/i-22:0)Lipid Annotator
TAG(58:0)Lipid Annotator, HMDB
Chemical FormulaC61H118O6
Average Molecular Weight947.609
Monoisotopic Molecular Weight946.89284152
IUPAC Name(2R)-1-[(20-methylhenicosanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 20-methylhenicosanoate
Traditional Name(2R)-1-[(20-methylhenicosanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C61H118O6/c1-55(2)47-41-35-29-23-19-15-11-7-9-13-17-21-25-32-38-44-50-59(62)65-53-58(54-66-60(63)51-45-39-33-28-27-31-37-43-49-57(5)6)67-61(64)52-46-40-34-26-22-18-14-10-8-12-16-20-24-30-36-42-48-56(3)4/h55-58H,7-54H2,1-6H3/t58-/m1/s1
InChI KeyUAIXIWJBLMIFCS-QPUWJJAWSA-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
logP10.35ALOGPS
logP22.9ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity287.14 m³·mol⁻¹ChemAxon
Polarizability129.79 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, Positivesplash10-03di-0000000009-693682ab11590c174956View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-693682ab11590c174956View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0b91-0000009907-04576f46f48664ed96cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-35ef19e34d99a19c9402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-35ef19e34d99a19c9402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000009-35ef19e34d99a19c9402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-611126a0c737661fe735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-611126a0c737661fe735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0b91-0011009907-455eabb737a1f370bfe1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-5302002209-67e9dd03b9b5ffe87186View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9404002312-e77544f8e2c4bf758fa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3629001000-39d36975c06ce6c0ca86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-47d82628f8f8e7854e3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-47d82628f8f8e7854e3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xri-0090009009-eaf6da06117d5e1ab0d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0035004109-7b82f7f76e8d4c7616f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0170-0039001000-9156f0aafed747454dd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-1029001000-a30554682af767fa59ebView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0100757
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB072541
KNApSAcK IDNot Available
Chemspider ID74864716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131808919
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available