Showing metabocard for TG(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6) (BMDB0099679)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 23:34:19 UTC
Update Date2020-04-22 19:18:37 UTC
BMDB IDBMDB0099679
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6)
DescriptionTG(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6) 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(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6) is made up of one octadecanoyl(R1), one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(18:0/22:5/20:2w6)Lipid Annotator, HMDB
TG(18:0/22:5/20:2w6)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(18:0/22:5/20:2)Lipid Annotator, HMDB
TG(60:7)Lipid Annotator, HMDB
1-stearoyl-2-osbondoyl-3-eicosadienoyl-glycerolLipid Annotator, HMDB
TAG(60:7)Lipid Annotator, HMDB
TAG(18:0/22:5/20:2n6)Lipid Annotator, HMDB
Tracylglycerol(18:0/22:5/20:2n6)Lipid Annotator, HMDB
TG(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6)Lipid Annotator
Tracylglycerol(18:0/22:5/20:2w6)Lipid Annotator, HMDB
TG(18:0/22:5/20:2n6)Lipid Annotator, HMDB
Tracylglycerol(18:0/22:5/20:2)Lipid Annotator, HMDB
TG(18:0/22:5/20:2)Lipid Annotator, HMDB
1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolLipid Annotator, HMDB
Tracylglycerol(60:7)Lipid Annotator, HMDB
(2S)-1-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (4Z,7Z,10E,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (4Z,7Z,13Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (4Z,7Z,13Z)-docosa-4,7,10,13,16-pentaenoate
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
logP10.88ALOGPS
logP21.73ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity304.32 m³·mol⁻¹ChemAxon
Polarizability124.85 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, Positivesplash10-03ec-0097007004-8cdfa8a7c260ea6fcee3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0296-0095002011-e73460ab0d1a7b310ddcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tl-0093000031-c4536195bbfc343e5822View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0as0-0095002001-dd363fdb96b103a9d60eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0apr-0095001000-c4c7e4cd223e4ab3b00fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5i-3096000000-c87fbef846cb3ba2724cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-3288b0a15b867518157fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-3288b0a15b867518157fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h0r-0010009002-acf05f14b20d7fed3333View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-90f57f63fa6c579af35aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-90f57f63fa6c579af35aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-90f57f63fa6c579af35aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019008007-a1d9cd2a020e142b4ae7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0019002001-faa19a0b5f5110b300e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1039000002-ff109fce1e19499e7235View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1120002029-4189b684765b8b7ee5b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-3319001085-e843ac28f10dc9b6b836View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0229004143-7b63c22dab94d73e9d6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-d498647141a2bfa0f21dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-d498647141a2bfa0f21dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014u-0099009009-25782abba72df1a46caeView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045276
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB101733
KNApSAcK IDNot Available
Chemspider ID74854325
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