Showing metabocard for TG(i-22:0/8:0/i-14:0) (BMDB0072339)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 23:30:37 UTC
Update Date2020-04-22 16:49:15 UTC
BMDB IDBMDB0072339
Secondary Accession Numbers
  • BMDB72339
Metabolite Identification
Common NameTG(i-22:0/8:0/i-14:0)
DescriptionTG(i-22:0/8:0/i-14:0) 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-22:0/8:0/i-14:0) is made up of one 20-methylheneicosanoyl(R1), one octanoyl(R2), and one 12-methyltridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isodocosanoyl-2-capryloyl-3-isotetradecanoyl-glycerolSMPDB, HMDB
TG(i-22:0/8:0/i-14:0)SMPDB
TG(44:0)SMPDB, HMDB
Tag(i-22:0/8:0/i-14:0)SMPDB, HMDB
Tag(44:0)SMPDB, HMDB
Triacylglycerol(i-22:0/8:0/i-14:0)SMPDB, HMDB
Triacylglycerol(44:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-22:0/8:0/i-14:0)Lipid Annotator, HMDB
Tracylglycerol(44:0)Lipid Annotator, HMDB
1-isodocosanoyl-2-octanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
Chemical FormulaC47H90O6
Average Molecular Weight751.231
Monoisotopic Molecular Weight750.673740618
IUPAC Name(2S)-3-[(12-methyltridecanoyl)oxy]-2-(octanoyloxy)propyl 20-methylhenicosanoate
Traditional Name(2S)-3-[(12-methyltridecanoyl)oxy]-2-(octanoyloxy)propyl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C47H90O6/c1-6-7-8-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-20-19-22-27-31-36-43(4)5)40-51-45(48)37-32-28-23-18-16-14-12-10-9-11-13-15-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
InChI KeyBUUKFJGRNVVKEQ-SJARJILFSA-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
logP10.09ALOGPS
logP16.83ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity222.78 m³·mol⁻¹ChemAxon
Polarizability100.4 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, Positivesplash10-014i-0000000900-9f92ed63872ff1906648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-9f92ed63872ff1906648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0t29-0000999700-01864e44a5143f5e298fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-396f0aa897904e4bc62cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-396f0aa897904e4bc62cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0o00-0111999700-9ea0a5170c280c1a4505View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-74e2e9ce308583532d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-74e2e9ce308583532d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0en0-0090909900-ea621ab64367c916bb0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0345115900-185d895b42920ac515daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0935000000-920db04953f9a8ada8e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-1679000000-d893c70e04e54deec70fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6202013900-4ded3dbe5514c4f14ccaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aei-9411001100-6f45f6e500a5d6c7c44eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c2j-7974000000-e4dc82b32c936e1d84ebView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0068962
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB040969
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131776203
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available