Showing metabocard for TG(i-20:0/i-18:0/i-16:0) (BMDB0066939)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:07:28 UTC
Update Date2020-04-22 16:15:01 UTC
BMDB IDBMDB0066939
Secondary Accession Numbers
  • BMDB66939
Metabolite Identification
Common NameTG(i-20:0/i-18:0/i-16:0)
DescriptionTG(i-20:0/i-18:0/i-16:0) 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-20:0/i-18:0/i-16:0) is made up of one 18-methylnonadecanoyl(R1), one 16-methylheptadecanoyl(R2), and one 14-methylpentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-isooctadecanoyl-3-isohexadecanoyl-glycerolSMPDB, HMDB
TG(i-20:0/i-18:0/i-16:0)SMPDB
TG(54:0)SMPDB, HMDB
Tag(i-20:0/i-18:0/i-16:0)SMPDB, HMDB
Tag(54:0)SMPDB, HMDB
Triacylglycerol(i-20:0/i-18:0/i-16:0)SMPDB, HMDB
Triacylglycerol(54:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-20:0/i-18:0/i-16:0)Lipid Annotator, HMDB
Tracylglycerol(54:0)Lipid Annotator, HMDB
Chemical FormulaC57H110O6
Average Molecular Weight891.501
Monoisotopic Molecular Weight890.830241262
IUPAC Name(2S)-2-[(16-methylheptadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propyl 18-methylnonadecanoate
Traditional Name(2S)-2-[(16-methylheptadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-13-9-7-8-10-15-22-28-34-40-46-55(58)61-49-54(50-62-56(59)47-41-35-29-23-18-17-21-27-33-39-45-53(5)6)63-57(60)48-42-36-30-24-16-12-11-14-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3/t54-/m0/s1
InChI KeyFTHIDKFTSHZYOQ-XSMLMOGHSA-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
logP10.3ALOGPS
logP21.12ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity268.74 m³·mol⁻¹ChemAxon
Polarizability121.26 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, Positivesplash10-0a4i-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, Positivesplash10-0a73-0000049030-67ab0acd6989c79e164eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06rl-0092001010-5a08896f03adf95c3cbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0094000000-d17ec5857c26fa4e4ef5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-2092000000-304a95f8d0b6b1534e1cView 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, Positivesplash10-0a4i-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, Positivesplash10-0a7c-0020049030-9f9c5f2b47db3edf7a9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4650013290-cf1f593e349eaf62c2beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avr-9460011420-54fd006fcc2724f41cb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-7897001100-e6eb05a8140e8069d2c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0054024090-43f03acc363d18792ba1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0079011000-56a83599ffd5b93e9c80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu0-2097001000-1ba02cbb1f87bf745fa3View 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, Positivesplash10-03ea-0090099090-5dfd89e58e62ae5cdf9eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0063556
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB035594
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771211
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available