Showing metabocard for TG(14:0/18:4(6Z,9Z,12Z,15Z)/15:0) (BMDB0097646)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:25:00 UTC
Update Date2020-04-22 19:05:46 UTC
BMDB IDBMDB0097646
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/18:4(6Z,9Z,12Z,15Z)/15:0)
DescriptionTG(14:0/18:4(6Z,9Z,12Z,15Z)/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(14:0/18:4(6Z,9Z,12Z,15Z)/15:0) is made up of one tetradecanoyl(R1), one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R2), and one pentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-stearidonoyl-3-pentadecanoyl-glycerolHMDB
1-Tetradecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-pentadecanoyl-glycerolHMDB
TAG(14:0/18:4/15:0)HMDB
TAG(47:4)HMDB
TG(14:0/18:4/15:0)HMDB
TG(47:4)HMDB
Tracylglycerol(14:0/18:4/15:0)HMDB
Tracylglycerol(47:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/18:4(6Z,9Z,12Z,15Z)/15:0)Lipid Annotator
Chemical FormulaC50H88O6
Average Molecular Weight785.248
Monoisotopic Molecular Weight784.658090554
IUPAC Name(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C50H88O6/c1-4-7-10-13-16-19-22-24-25-26-29-32-35-38-41-44-50(53)56-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,29,32,47H,4-6,8-9,11-15,17-18,20-23,26-28,30-31,33-46H2,1-3H3/b10-7-,19-16-,25-24-,32-29-/t47-/m0/s1
InChI KeySOJLHJCCGBUXPQ-UJBZBBSESA-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
  • Octadecanoid
  • 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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • 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
logP10.57ALOGPS
logP17.03ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity241.16 m³·mol⁻¹ChemAxon
Polarizability102.43 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, Negativesplash10-056u-0090010100-eb08347bfe1b67ebc95fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056u-0090000000-cdad8c9d56bc53d0635bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-2190000000-4769fcb6cbe847338462View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0091060700-9d416648cf4b0e2f286fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gdi-0092010000-1b2d0e42892beb76b086View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kxr-1091000000-828b583c7b9be0defe1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-e5a1281037a3a6961786View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-e5a1281037a3a6961786View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-0000090200-e2dadb1d8d5ceb79f1d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-f1edcdb57b81bed74e50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-f1edcdb57b81bed74e50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0010090200-32d9e4d92e51120ff80bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-9a9868a87937eb06e982View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-9a9868a87937eb06e982View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-0040090400-50a1e059bdaf76b8fda7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-8a855ebb13d2783192fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-8a855ebb13d2783192fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000090-8a855ebb13d2783192fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1010021900-b796d014a0691ee231ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0q29-2010032900-0fcf9fd4afa728cc2f84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08gi-0291111100-9ba737337494b390aa8cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042782
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753919
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available