Showing metabocard for TG(i-16:0/i-19:0/i-19:0) (BMDB0086020)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:01:35 UTC
Update Date2020-04-22 18:16:02 UTC
BMDB IDBMDB0086020
Secondary Accession Numbers
  • BMDB86020
Metabolite Identification
Common NameTG(i-16:0/i-19:0/i-19:0)
DescriptionTG(i-16:0/i-19:0/i-19:0) 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-16:0/i-19:0/i-19:0) is made up of one 14-methylpentadecanoyl(R1), one 17-methyloctadecanoyl(R2), and one 17-methyloctadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isohexadecanoyl-2-isononadecanoyl-3-isononadecanoyl-glycerolLipid Annotator, HMDB
TG(54:0)Lipid Annotator, HMDB
Tracylglycerol(i-16:0/i-19:0/i-19:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(i-16:0/i-19:0/i-19:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(i-16:0/i-19:0/i-19:0)Lipid Annotator
Tracylglycerol(54:0)Lipid Annotator, HMDB
TAG(54:0)Lipid Annotator, HMDB
(2R)-1-[(17-Methyloctadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 17-methyloctadecanoic acidGenerator, HMDB
Chemical FormulaC57H110O6
Average Molecular Weight891.501
Monoisotopic Molecular Weight890.830241262
IUPAC Name(2R)-1-[(17-methyloctadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 17-methyloctadecanoate
Traditional Name(2R)-1-[(17-methyloctadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-13-9-7-11-15-22-28-34-40-46-55(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)48-42-36-30-24-16-12-8-10-14-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3/t54-/m1/s1
InChI KeyMECKIEYPRSHTOV-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
logP10.3ALOGPS
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
Polarizability121.16 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, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368View 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, Positivesplash10-01ot-0090090090-cd41be433c7abb87d4faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-6420021290-26d373b96af952e7a9adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac4-9240010320-6963e21e98f230b5bdddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-7796001100-e82754090a78a279d180View 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, Positivesplash10-000f-0030099061-154d8fdb868a95f0a1d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0072032090-7215e59c280562078bf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-009e-0089020010-50c844de51f2f983b0f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-1092010000-108f1ea6d766a6d4ff70View 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
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0104638
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB076461
KNApSAcK IDNot Available
Chemspider ID74868569
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131812769
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available