Showing metabocard for TG(18:4(6Z,9Z,12Z,15Z)/15:0/18:4(6Z,9Z,12Z,15Z)) (BMDB0109028)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:30:58 UTC
Update Date2020-04-22 20:17:55 UTC
BMDB IDBMDB0109028
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:4(6Z,9Z,12Z,15Z)/15:0/18:4(6Z,9Z,12Z,15Z))
DescriptionTG(18:4(6Z,9Z,12Z,15Z)/15:0/18:4(6Z,9Z,12Z,15Z)) 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(18:4(6Z,9Z,12Z,15Z)/15:0/18:4(6Z,9Z,12Z,15Z)) is made up of one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R1), one pentadecanoyl(R2), and one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(51:8)HMDB
1-Stearidonoyl-2-pentadecanoyl-3-stearidonoyl-glycerolHMDB
TriacylglycerolHMDB
Tracylglycerol(51:8)HMDB
TriglycerideHMDB
TG(18:4/15:0/18:4)HMDB
Tracylglycerol(18:4/15:0/18:4)HMDB
TG(51:8)HMDB
1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-pentadecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerolHMDB
TAG(18:4/15:0/18:4)HMDB
TG(18:4(6Z,9Z,12Z,15Z)/15:0/18:4(6Z,9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC54H88O6
Average Molecular Weight833.2729
Monoisotopic Molecular Weight832.658090548
IUPAC Name3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H88O6/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,32-35,51H,4-6,9,12-15,18,21-24,29-31,36-50H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,34-32-,35-33-
InChI KeyRRXNTJDSQHCIIT-GTEJDOGGSA-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
logP10.03ALOGPS
logP17.36ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity264.03 m³·mol⁻¹ChemAxon
Polarizability104.32 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-0000000090-338cb5d9a161d887225bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-338cb5d9a161d887225bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5f-0000090030-7d56a1dfcf7e47a36d9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-0091050020-63b0158e7093488fb197View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0098010000-b61d1fca25f51fc2b07dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1095000000-e2f860eae70a576cf1cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-eff68b642e845b854ef2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-eff68b642e845b854ef2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fk-0040090040-ff54ac825fad22b0fa81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-1160140490-c166bff3cf8a7b1912c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2050000900-5539597ab391a5d101bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0090000400-2f710f32c59b725d760eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-8304e6042be59536741eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-8304e6042be59536741eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-0010090030-f2288d7361dab8b4378cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-50ed3844ff472cf76234View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-50ed3844ff472cf76234View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000090-50ed3844ff472cf76234View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055363
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 Compound131765884
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available