Showing metabocard for TG(22:1(13Z)/14:1(9Z)/18:4(6Z,9Z,12Z,15Z)) (BMDB0105353)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:48:19 UTC
Update Date2020-04-22 19:54:33 UTC
BMDB IDBMDB0105353
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/14:1(9Z)/18:4(6Z,9Z,12Z,15Z))
DescriptionTG(22:1(13Z)/14:1(9Z)/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(22:1(13Z)/14:1(9Z)/18:4(6Z,9Z,12Z,15Z)) is made up of one 13Z-docosenoyl(R1), one 9Z-tetradecenoyl(R2), and one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-(9Z-tetradecenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerolHMDB
1-Erucoyl-2-myristoleoyl-3-stearidonoyl-glycerolHMDB
TAG(22:1/14:1/18:4)HMDB
TAG(54:6)HMDB
TG(22:1/14:1/18:4)HMDB
TG(54:6)HMDB
Tracylglycerol(22:1/14:1/18:4)HMDB
Tracylglycerol(54:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1(13Z)/14:1(9Z)/18:4(6Z,9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC57H98O6
Average Molecular Weight879.405
Monoisotopic Molecular Weight878.736340876
IUPAC Name(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z)-docos-13-enoate
Traditional Name(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24-26,30,35,37,54H,4-7,9-10,12-14,16,19,21-23,27-29,31-34,36,38-53H2,1-3H3/b11-8-,18-15-,20-17-,26-24-,30-25-,37-35-/t54-/m1/s1
InChI KeyKOAKBVCUSLLJNA-YNQUNOOMSA-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
logP10.69ALOGPS
logP19.42ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity275.6 m³·mol⁻¹ChemAxon
Polarizability113.78 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, Positivesplash10-0002-0000000090-457c6a39735c24cfc389View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-457c6a39735c24cfc389View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0000049030-bfd0a473c8a6d1c41c0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05r0-0095002010-6e5670d50fcde2fc2054View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0570-0096000000-7c996c67f1a788527a22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-3094000000-d9a6d713f69b3fc239ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-cfe884cde7363d5f41adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-cfe884cde7363d5f41adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000009-cfe884cde7363d5f41adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-b1fb8423285a4927f1c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-b1fb8423285a4927f1c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0010049030-05a2518a8edab5f735bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fb9-3421014890-79aa936386a0f06592deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-5341000910-89229c8d04014d5389b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1391002100-20c963978604a712bcd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0098026060-78ad31721d5ab1563678View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gdi-0079010000-5899d0eaceb76c57594aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r9-3089000000-10950e767d70f9d079b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-5099cbb5f7bc6957ba4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-5099cbb5f7bc6957ba4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6k-0090099090-b404b162559b5f146ca9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051538
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 Compound131762261
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available