Showing metabocard for TG(22:1(13Z)/14:1(9Z)/18:3(6Z,9Z,12Z)) (BMDB0105345)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:47:38 UTC
Update Date2020-04-22 19:54:30 UTC
BMDB IDBMDB0105345
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/14:1(9Z)/18:3(6Z,9Z,12Z))
DescriptionTG(22:1(13Z)/14:1(9Z)/18:3(6Z,9Z,12Z)) 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)/18:3(6Z,9Z,12Z)) is made up of one 13Z-docosenoyl(R1), one 9Z-tetradecenoyl(R2), and one 6Z,9Z,12Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-(9Z-tetradecenoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerolHMDB
1-Erucoyl-2-myristoleoyl-3-g-linolenoyl-glycerolHMDB
TAG(22:1/14:1/18:3)HMDB
TAG(54:5)HMDB
TG(22:1/14:1/18:3)HMDB
TG(54:5)HMDB
Tracylglycerol(22:1/14:1/18:3)HMDB
Tracylglycerol(54:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1(13Z)/14:1(9Z)/18:3(6Z,9Z,12Z))Lipid Annotator
Chemical FormulaC57H100O6
Average Molecular Weight881.421
Monoisotopic Molecular Weight880.75199094
IUPAC Name(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z)-docos-13-enoate
Traditional Name(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-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/CCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C57H100O6/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/h15,17-18,20,24-26,30,35,37,54H,4-14,16,19,21-23,27-29,31-34,36,38-53H2,1-3H3/b18-15-,20-17-,26-24-,30-25-,37-35-/t54-/m1/s1
InChI KeyPPUMCDNARAYNQV-QICALWOQSA-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
logP10.77ALOGPS
logP19.78ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity274.48 m³·mol⁻¹ChemAxon
Polarizability115.42 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, Positivesplash10-0002-0000000090-9db9af1b2aed84ebe94dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-9db9af1b2aed84ebe94dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14ix-0000049030-a72f20acc671da6aac95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0095002010-543c219cbca5e7e6197bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0570-0096000000-9049ae3340994f356f61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-3094000000-d80c9bee7a565ff0c3c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-1b2b1dfad3b8fbc5fac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-1b2b1dfad3b8fbc5fac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pa-0090099090-2e03f5c610c407fdc535View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-598f2b31b774a5935ca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-598f2b31b774a5935ca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000009-598f2b31b774a5935ca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-4621025790-f1f381a0057e3180133bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6451001920-91ab454982c148b7a259View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-1392002300-01029afdbbd0f1db32dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-b4dbb72e481480e64ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-b4dbb72e481480e64ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc3-0010049030-1964f697d9c352d3cdc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0097036070-6621458450216bed9835View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v00-0089010000-0f9e0dc4162a47b2086eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r9-4189000000-bc16b5f187d40871e02dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051530
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 Compound131762253
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available