Showing metabocard for TG(18:1(9Z)/20:0/20:0)[iso3] (BMDB0005449)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:17:29 UTC
Update Date2020-04-22 15:16:00 UTC
BMDB IDBMDB0005449
Secondary Accession Numbers
  • BMDB05449
Metabolite Identification
Common NameTG(18:1(9Z)/20:0/20:0)[iso3]
DescriptionTG(20:0/20:0/18:1(9Z)) 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(20:0/20:0/18:1(9Z)) is made up of one eicosanoyl(R1), one eicosanoyl(R2), and one 9Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-arachidonyl-2-arachidonyl-3-oleoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(20:0/20:0/18:1(9Z))Lipid Annotator
Tracylglycerol(58:1)Lipid Annotator, HMDB
TG(58:1)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(20:0/20:0/18:1)Lipid Annotator, HMDB
TG(20:0/20:0/18:1)Lipid Annotator, HMDB
TAG(58:1)Lipid Annotator, HMDB
1-eicosanoyl-2-eicosanoyl-3-(9Z-octadecenoyl)-glycerolLipid Annotator, HMDB
TAG(20:0/20:0/18:1)Lipid Annotator, HMDB
Chemical FormulaC61H116O6
Average Molecular Weight945.5701
Monoisotopic Molecular Weight944.877191444
IUPAC Name(2S)-1-(icosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl icosanoate
Traditional Name(2S)-1-(icosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h27,32,58H,4-26,28-31,33-57H2,1-3H3/b32-27-/t58-/m1/s1
InChI KeyOWZMHFAFGQCCNI-FBXRAONGSA-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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.71ALOGPS
logP23.01ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity288.42 m³·mol⁻¹ChemAxon
Polarizability128.74 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-0000000009-a3e87985adeffd61b732View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-a3e87985adeffd61b732View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ea-0000009003-f503a11184547238180eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4221006019-8486d27db822512bff37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059t-9342004132-7c6aef7481e78cd107a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-4698003100-66a85daebc485b2e4544View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-a138ecb44ad6e64bce4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-a138ecb44ad6e64bce4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000009-a138ecb44ad6e64bce4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-0036008009-b7898cb3a454199d8183View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009001000-9392233df77568eac4c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu9-1029001000-f5fb777add5b15c1aad4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-6a2fcc5ce5cc77bc73f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-6a2fcc5ce5cc77bc73f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-0090009009-f0523d50a90a3643e91bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-e1fa4fc1e83a81f2ea1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-e1fa4fc1e83a81f2ea1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ea-0010009003-2201e33a78f6b3aee3aeView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045587
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB094792
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25240381
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available