Showing metabocard for TG(14:0/i-14:0/15:0) (BMDB0081000)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 04:32:15 UTC
Update Date2020-04-22 17:44:18 UTC
BMDB IDBMDB0081000
Secondary Accession Numbers
  • BMDB81000
Metabolite Identification
Common NameTG(14:0/i-14:0/15:0)
DescriptionTG(14:0/i-14:0/15:0) 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(14:0/i-14:0/15:0) is made up of one tetradecanoyl(R1), one 12-methyltridecanoyl(R2), and one pentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-tetradecanoyl-2-isotetradecanoyl-3-pentadecanoyl-glycerolLipid Annotator, HMDB
TG(43:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(14:0/i-14:0/15:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
1-myristoyl-2-isotetradecanoyl-3-pentadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(43:0)Lipid Annotator, HMDB
TAG(43:0)Lipid Annotator, HMDB
TG(14:0/i-14:0/15:0)Lipid Annotator
TAG(14:0/i-14:0/15:0)Lipid Annotator, HMDB
Chemical FormulaC46H88O6
Average Molecular Weight737.204
Monoisotopic Molecular Weight736.658090554
IUPAC Name(2S)-2-[(12-methyltridecanoyl)oxy]-3-(tetradecanoyloxy)propyl pentadecanoate
Traditional Name(2S)-2-[(12-methyltridecanoyl)oxy]-3-(tetradecanoyloxy)propyl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C46H88O6/c1-5-7-9-11-13-15-17-19-21-26-30-34-38-45(48)51-41-43(52-46(49)39-35-31-27-23-22-24-28-32-36-42(3)4)40-50-44(47)37-33-29-25-20-18-16-14-12-10-8-6-2/h42-43H,5-41H2,1-4H3/t43-/m0/s1
InChI KeyATFBJSAGOIWXEF-QLKFWGTOSA-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
logP10.19ALOGPS
logP16.54ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity218.23 m³·mol⁻¹ChemAxon
Polarizability98.28 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, Positivesplash10-0udi-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4t-0000990700-9a1673e5ad92cb64c60cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-0090240800-a999db52d8874a460b9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ar0-0090000000-033bf6fcc980cc1dcc36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-0190010000-bc778fed13bd925ed112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dq-0090090900-9b7cf45229107f139e6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-8240124900-9efce018fe0a820887ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-9130003100-f449c9998a93f2a43c93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-5392010000-145d4157e2bdc0dfc706View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4t-0030990700-1090c1014398ae609c04View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0099610
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB071396
KNApSAcK IDNot Available
Chemspider ID74863569
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131807773
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available