Showing metabocard for TG(20:0/20:3n6/18:1(9Z)) (BMDB0100243)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:00:22 UTC
Update Date2020-04-22 19:22:11 UTC
BMDB IDBMDB0100243
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:0/20:3n6/18:1(9Z))
DescriptionTG(20:0/20:3n6/18:1(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(20:0/20:3n6/18:1(9Z)) is made up of one eicosanoyl(R1), one 8Z,11Z,14Z-eicosatrienoyl(R2), and one 9Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tracylglycerol(58:4)Lipid Annotator, HMDB
Tracylglycerol(20:0/20:3n6/18:1)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(20:0/20:3w6/18:1)Lipid Annotator, HMDB
TAG(20:0/20:3/18:1)Lipid Annotator, HMDB
1-arachidonyl-2-homo-g-linolenoyl-3-oleoyl-glycerolLipid Annotator, HMDB
TG(20:0/20:3w6/18:1)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(20:0/20:3/18:1)Lipid Annotator, HMDB
TAG(58:4)Lipid Annotator, HMDB
TG(20:0/20:3n6/18:1)Lipid Annotator, HMDB
TG(20:0/20:3n6/18:1(9Z))Lipid Annotator
TAG(20:0/20:3n6/18:1)Lipid Annotator, HMDB
Tracylglycerol(20:0/20:3/18:1)Lipid Annotator, HMDB
Tracylglycerol(20:0/20:3w6/18:1)Lipid Annotator, HMDB
1-eicosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(9Z-octadecenoyl)-glycerolLipid Annotator, HMDB
TG(58:4)Lipid Annotator, HMDB
(2S)-1-(Icosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (8E,11Z,14Z)-icosa-8,11,14-trienoic acidGenerator
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Name(2S)-1-(icosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z)-icosa-8,11,14-trienoate
Traditional Name(2S)-1-(icosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
InChI Identifier
Not Available
InChI KeyNot Available
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
logP10.81ALOGPS
logP21.92ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity291.77 m³·mol⁻¹ChemAxon
Polarizability124.89 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, Positivesplash10-00uj-0083009005-c1183a1cff3b2c035da7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0093004030-39d1ecdbceab278cada1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-0092001240-5d5078dc6bad921bbcb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0093002001-243ba194edc3fee4a3c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0095001000-e78bca6d4e5cf1afb518View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-2094000000-2a3cd08329ecd562b49fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2010002129-f3fe161d4cb1a8497d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5574003196-cb2b688046467c477967View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0012-1755003390-84aa13a087c86176a3d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-21188d0f4492bc6d891aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-21188d0f4492bc6d891aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ks-0099009009-5fe2d734aa571172cf84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-0045009008-93c9c4efa0f113f6bf69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-0079005002-d6da844b93625644c495View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1059002000-1bb3c13dbc1f26104c0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-9afc9f9b555e9d2aad7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-9afc9f9b555e9d2aad7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-9afc9f9b555e9d2aad7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-08622a6c2632ecf7a8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-08622a6c2632ecf7a8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7r-0010009002-7c781aa6d02d2e44d835View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045951
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB102297
KNApSAcK IDNot Available
Chemspider ID74854328
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available