Showing metabocard for TG(18:3(9Z,12Z,15Z)/20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0108866)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:18:15 UTC
Update Date2020-04-22 20:16:53 UTC
BMDB IDBMDB0108866
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(9Z,12Z,15Z)/20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(18:3(9Z,12Z,15Z)/20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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(18:3(9Z,12Z,15Z)/20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one eicosanoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-eicosanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolHMDB
1-a-Linolenoyl-2-arachidonyl-3-docosahexaenoyl-glycerolHMDB
TAG(18:3/20:0/22:6)HMDB
TAG(60:9)HMDB
TG(18:3/20:0/22:6)HMDB
TG(60:9)HMDB
Tracylglycerol(18:3/20:0/22:6)HMDB
Tracylglycerol(60:9)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(9Z,12Z,15Z)/20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC63H104O6
Average Molecular Weight957.519
Monoisotopic Molecular Weight956.783291069
IUPAC Name(2S)-2-(icosanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-2-(icosanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,31,33-34,38,41,47,50,60H,4-6,8,11,13-15,17,20,22-24,26,29-30,32,35-37,39-40,42-46,48-49,51-59H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,33-31-,34-27-,41-38-,50-47-/t60-/m0/s1
InChI KeyDSKCDSMBKQZQNR-DTNNTXARSA-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
logP10.63ALOGPS
logP21ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity306.55 m³·mol⁻¹ChemAxon
Polarizability122.67 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, Positivesplash10-00di-0000000009-bd2d64ce3a6bfb5694efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-bd2d64ce3a6bfb5694efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0000009002-c20409eb8ff38f517ac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0089003002-2983f4369d4153839509View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0098001000-cc684e4443ded95ff07bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-3096000000-16013248eaedac00ff81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-1051005039-20c51a194ecf63d998d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2191001064-b3784215ca06b43839a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0392001050-b0b6744197172c2155aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-9f799c5d08d4aefb4832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-9f799c5d08d4aefb4832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-9f799c5d08d4aefb4832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0019005002-0cb4b857118ab63d4122View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0019000000-3b30f41b3080072abc0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-2029000000-581789098427418b72b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-31e51af8ffb86743eda6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-31e51af8ffb86743eda6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0010009002-c56be6a054d5947577adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-7d850fcbdc4953a5563aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-7d850fcbdc4953a5563aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xt0-0004009004-47c8b799d0a96571f16eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055181
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 Compound131765719
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available