Showing metabocard for TG(20:1(11Z)/22:4(7Z,10Z,13Z,16Z)/24:1(15Z)) (BMDB0104540)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:38:28 UTC
Update Date2020-04-22 19:49:22 UTC
BMDB IDBMDB0104540
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:1(11Z)/22:4(7Z,10Z,13Z,16Z)/24:1(15Z))
DescriptionTG(20:1(11Z)/22:4(7Z,10Z,13Z,16Z)/24:1(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(20:1(11Z)/22:4(7Z,10Z,13Z,16Z)/24:1(15Z)) is made up of one 11Z-eicosenoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11-Eicosenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(15Z-tetracosanoyl)-glycerolHMDB
1-Eicosenoyl-2-adrenoyl-3-nervonoyl-glycerolHMDB
TAG(20:1/22:4/24:1)HMDB
TAG(66:6)HMDB
TG(20:1/22:4/24:1)HMDB
TG(66:6)HMDB
Tracylglycerol(20:1/22:4/24:1)HMDB
Tracylglycerol(66:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:1(11Z)/22:4(7Z,10Z,13Z,16Z)/24:1(15Z))Lipid Annotator
Chemical FormulaC69H122O6
Average Molecular Weight1047.729
Monoisotopic Molecular Weight1046.924141648
IUPAC Name(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11Z)-icos-11-enoyloxy]propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11Z)-icos-11-enoyloxy]propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-30,35,39,45,48,66H,4-16,18-19,21-24,31-34,36-38,40-44,46-47,49-65H2,1-3H3/b20-17-,28-25-,29-26-,30-27-,39-35-,48-45-/t66-/m0/s1
InChI KeyMHFZIDCKIQAVKW-XNKDWLEXSA-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
logP10.87ALOGPS
logP24.75ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count62ChemAxon
Refractivity330.81 m³·mol⁻¹ChemAxon
Polarizability138.27 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, Positivesplash10-03di-9000000000-f834c99065c0990b2852View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-f834c99065c0990b2852View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016j-3000004900-7db4d40ec16c484e543eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05ne-1029000100-f663c5a0f1741079d7bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0029000000-95dfca95bb6cfe3a4cbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-2029000000-69141a88c20b255638f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-31a3241080d402c294cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-31a3241080d402c294cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015j-3001004900-f825f5ab4ae69853fb15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-7bef74e0dad9bf6e1043View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-7bef74e0dad9bf6e1043View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-7bef74e0dad9bf6e1043View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9201001202-e893568a8f7702c501eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9114001136-360512be27215f36cfd2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-1328000190-ef5cd349f10b01c17946View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-8a64132a34501016bd36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-8a64132a34501016bd36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vw0-9009009900-906898c492668f1af535View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-6009102300-8f001b7ec8b525deab5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0009200000-6ef3be6917ce7a0a1407View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2009100000-e40a02e9f6d2ee296e93View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050702
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 Compound131761440
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available