Showing metabocard for TG(24:1(15Z)/22:2(13Z,16Z)/24:1(15Z)) (BMDB0106021)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:39:45 UTC
Update Date2020-04-22 19:58:51 UTC
BMDB IDBMDB0106021
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/22:2(13Z,16Z)/24:1(15Z))
DescriptionTG(24:1(15Z)/22:2(13Z,16Z)/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)/22:2(13Z,16Z)/24:1(15Z)) is made up of one 15Z-tetracosenoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(70:4)HMDB
TAG(24:1/22:2/24:1)HMDB
TriacylglycerolHMDB
Tracylglycerol(70:4)HMDB
TAG(70:4)HMDB
TG(24:1/22:2/24:1)HMDB
TriglycerideHMDB
Tracylglycerol(24:1/22:2/24:1)HMDB
1-(15Z-Tetracosanoyl)-2-(13Z,16Z-docosadienoyl)-3-(15Z-tetracosanoyl)-glycerolHMDB
1-Nervonoyl-2-docosadienoyl-3-nervonoyl-glycerolHMDB
TG(24:1(15Z)/22:2(13Z,16Z)/24:1(15Z))Lipid Annotator
Chemical FormulaC73H134O6
Average Molecular Weight1107.8415
Monoisotopic Molecular Weight1107.01804202
IUPAC Name2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl (15Z)-tetracos-15-enoate
Traditional Name2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-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)CCCCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C73H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-41-44-47-50-53-56-59-62-65-71(74)77-68-70(79-73(76)67-64-61-58-55-52-49-46-43-38-33-30-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-42-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,70H,4-17,19-20,22-24,31-69H2,1-3H3/b21-18-,28-25-,29-26-,30-27-
InChI KeyQKKGYFPCFJGWJP-FVCHKXIASA-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
logP10.71ALOGPS
logP27.26ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count68ChemAxon
Refractivity346.98 m³·mol⁻¹ChemAxon
Polarizability149.79 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, Positivesplash10-004i-0900000000-ab3c327f57a59fac59c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-ab3c327f57a59fac59c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fx-0300000900-e60e75f79b278d699497View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-fdcfee4b43d1d493b5faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-fdcfee4b43d1d493b5faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-fdcfee4b43d1d493b5faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-dffc990604829e631b71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-dffc990604829e631b71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fx-0301000900-3182b273faa26d2edca9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap0-0709100800-5737817c37a1fdd86bb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0n4i-0009400200-23ed3a3c3b9bc7967eb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdi-2009200000-b62dcfaa6e5a2d325f07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-bd7ab49e1f9f9446cc59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-bd7ab49e1f9f9446cc59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03vk-0404000900-de15bb2db2106a361e45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aou-6904000604-7f3aa80ce4ff55eb5f26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5109000203-85be8af7c4a01d6b514aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1209100100-2a99bfaf4b2439e3b580View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052237
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 Compound131762928
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available