Showing metabocard for TG(24:1(15Z)/18:4(6Z,9Z,12Z,15Z)/24:1(15Z)) (BMDB0106085)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:44:38 UTC
Update Date2020-04-22 19:59:15 UTC
BMDB IDBMDB0106085
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/18:4(6Z,9Z,12Z,15Z)/24:1(15Z))
DescriptionTG(24:1(15Z)/18:4(6Z,9Z,12Z,15Z)/24:1(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(24:1(15Z)/18:4(6Z,9Z,12Z,15Z)/24:1(15Z)) is made up of one 15Z-tetracosenoyl(R1), one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(66:6)HMDB
Tracylglycerol(66:6)HMDB
TriacylglycerolHMDB
TAG(24:1/18:4/24:1)HMDB
TriglycerideHMDB
TG(66:6)HMDB
Tracylglycerol(24:1/18:4/24:1)HMDB
TG(24:1/18:4/24:1)HMDB
1-(15Z-Tetracosanoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(15Z-tetracosanoyl)-glycerolHMDB
1-Nervonoyl-2-stearidonoyl-3-nervonoyl-glycerolHMDB
TG(24:1(15Z)/18:4(6Z,9Z,12Z,15Z)/24:1(15Z))Lipid Annotator
Chemical FormulaC69H122O6
Average Molecular Weight1047.7034
Monoisotopic Molecular Weight1046.924141636
IUPAC Name2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl (15Z)-tetracos-15-enoate
Traditional Name2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-40-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-29,40,48,51,66H,4-8,10-11,13-17,19-20,22-24,30-39,41-47,49-50,52-65H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,40-27-,51-48-
InChI KeyVOJMCOHHLZELQB-WADHEMOUSA-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
  • 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
logP10.89ALOGPS
logP24.75ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count62ChemAxon
Refractivity330.81 m³·mol⁻¹ChemAxon
Polarizability139.95 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, Positivesplash10-03di-9000000000-f834c99065c0990b2852View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-f834c99065c0990b2852View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00f1-7000009900-0b51df9a3b4ad1159e57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00mk-9028206300-9b2655305ee8e2e8f27fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-1000-0019603000-067197b5582e38914d73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-3029400000-c7c9d044a27bb837d9bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-7bef74e0dad9bf6e1043View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-7bef74e0dad9bf6e1043View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-7bef74e0dad9bf6e1043View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-31a3241080d402c294cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-31a3241080d402c294cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00f1-7011009900-37a8df7edb11c0dc462bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-9201002104-549b6a1e448c40576189View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8222003249-ece6c9ee9db6f590e183View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08ml-0364001191-fecc40de6c5129258a24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-8a64132a34501016bd36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-8a64132a34501016bd36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uw0-9009009900-ae3b01244f7d67dc134fView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052301
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 Compound131762992
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available