Showing metabocard for TG(i-18:0/i-14:0/22:0) (BMDB0089713)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 14:07:48 UTC
Update Date2020-04-22 18:39:19 UTC
BMDB IDBMDB0089713
Secondary Accession Numbers
  • BMDB89713
Metabolite Identification
Common NameTG(i-18:0/i-14:0/22:0)
DescriptionTG(i-18:0/i-14:0/22:0) 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(i-18:0/i-14:0/22:0) is made up of one 16-methylheptadecanoyl(R1), one 12-methyltridecanoyl(R2), and one docosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isooctadecanoyl-2-isotetradecanoyl-3-docosanoyl-glycerolLipid Annotator, HMDB
TG(54:0)Lipid Annotator, HMDB
Tracylglycerol(i-18:0/i-14:0/22:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(i-18:0/i-14:0/22:0)Lipid Annotator, HMDB
TG(i-18:0/i-14:0/22:0)Lipid Annotator
TAG(54:0)Lipid Annotator, HMDB
1-isooctadecanoyl-2-isotetradecanoyl-3-behenoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(54:0)Lipid Annotator, HMDB
(2R)-3-[(16-Methylheptadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl docosanoic acidGenerator, HMDB
Chemical FormulaC57H110O6
Average Molecular Weight891.501
Monoisotopic Molecular Weight890.830241262
IUPAC Name(2R)-3-[(16-methylheptadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl docosanoate
Traditional Name(2R)-3-[(16-methylheptadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C57H110O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-32-37-42-47-55(58)61-50-54(63-57(60)49-44-39-34-29-28-31-36-41-46-53(4)5)51-62-56(59)48-43-38-33-27-24-21-20-22-25-30-35-40-45-52(2)3/h52-54H,6-51H2,1-5H3/t54-/m1/s1
InChI KeyXISPJGXQGRWULA-AXAMJWTMSA-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
logP10.46ALOGPS
logP21.28ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity268.79 m³·mol⁻¹ChemAxon
Polarizability121.8 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, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r03-0000049030-7a5360a29f7cefec6716View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0sou-0010049030-503ac309b949d5ad7e97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-b360d413a092fefef62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-b360d413a092fefef62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-b360d413a092fefef62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0b98-0090099090-9897065de39d21c60b66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0053023090-7e17c901a180931c1225View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdr-0096001000-3ef52cd9b75172372ff9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053i-1198010000-15489ac171e08db0d61fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-7431013090-17b717710ea6db0e3e2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074i-9320001020-83bd02743f1dc0f1c602View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-096r-8294001000-9709e0917ea2bbb4443aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0108332
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB080152
KNApSAcK IDNot Available
Chemspider ID74872221
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131816429
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available