Showing metabocard for TG(i-19:0/14:0/i-12:0) (BMDB0091344)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 15:55:01 UTC
Update Date2020-04-22 18:49:37 UTC
BMDB IDBMDB0091344
Secondary Accession Numbers
  • BMDB91344
Metabolite Identification
Common NameTG(i-19:0/14:0/i-12:0)
DescriptionTG(i-19:0/14:0/i-12:0) 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-19:0/14:0/i-12:0) is made up of one 17-methyloctadecanoyl(R1), one tetradecanoyl(R2), and one 10-methylundecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isononadecanoyl-2-tetradecanoyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(45:0)Lipid Annotator, HMDB
TG(45:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
1-isononadecanoyl-2-myristoyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(i-19:0/14:0/i-12:0)Lipid Annotator, HMDB
TAG(45:0)Lipid Annotator, HMDB
TG(i-19:0/14:0/i-12:0)Lipid Annotator
Tracylglycerol(i-19:0/14:0/i-12:0)Lipid Annotator, HMDB
(2S)-3-[(10-Methylundecanoyl)oxy]-2-(tetradecanoyloxy)propyl 17-methyloctadecanoic acidGenerator, HMDB
Chemical FormulaC48H92O6
Average Molecular Weight765.258
Monoisotopic Molecular Weight764.689390682
IUPAC Name(2S)-3-[(10-methylundecanoyl)oxy]-2-(tetradecanoyloxy)propyl 17-methyloctadecanoate
Traditional Name(2S)-3-[(10-methylundecanoyl)oxy]-2-(tetradecanoyloxy)propyl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C48H92O6/c1-6-7-8-9-10-11-15-20-23-30-35-40-48(51)54-45(42-53-47(50)39-34-29-25-24-27-32-37-44(4)5)41-52-46(49)38-33-28-22-19-17-14-12-13-16-18-21-26-31-36-43(2)3/h43-45H,6-42H2,1-5H3/t45-/m0/s1
InChI KeyRTFNSOCXMNHHKQ-GWHBCOKCSA-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
logP10.11ALOGPS
logP17.28ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity227.38 m³·mol⁻¹ChemAxon
Polarizability102.2 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, Positivesplash10-001i-0000000900-a4d2ee80ca7c3e155be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-a4d2ee80ca7c3e155be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000490300-14cd894ba06a3c5796ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-d67d8405be9ea658402fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-d67d8405be9ea658402fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-0090990900-c37e198f09c9bf058c9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-ff24e7a6b2a2a0f76d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-ff24e7a6b2a2a0f76d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0010490300-9e16c4f32445695809dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8340131900-59d924cc462c27ea7fd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074i-9120003100-0653e001f2a7541ddc1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08mi-8591000000-82e65691af7f52185f19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-0360240900-d2f8b6b92190de53cbcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-0191000000-99c934e3b53d1a0e90a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054k-1290000000-e60d3377a52def743df1View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0109964
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB081783
KNApSAcK IDNot Available
Chemspider ID74873844
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131817988
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available