Showing metabocard for TG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/O-18:0) (BMDB0104517)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:36:28 UTC
Update Date2020-04-22 19:49:14 UTC
BMDB IDBMDB0104517
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/O-18:0)
DescriptionTG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/O-18:0) 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)/20:4(5Z,8Z,11Z,14Z)/O-18:0) is made up of one 11Z-eicosenoyl(R1), one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11-Eicosenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-octadecanyl-glycerolHMDB
1-Eicosenoyl-2-arachidonoyl-3-stearyl-glycerolHMDB
TAG(20:1/20:4/18:0)HMDB
TAG(58:5)HMDB
TG(20:1/20:4/18:0)HMDB
TG(58:5)HMDB
Tracylglycerol(20:1/20:4/18:0)HMDB
Tracylglycerol(58:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/o-18:0)Lipid Annotator
(2R)-1-[(11Z)-Icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acidGenerator
Chemical FormulaC61H110O5
Average Molecular Weight923.546
Monoisotopic Molecular Weight922.835326642
IUPAC Name(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C61H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,34,37,43,46,59H,4-16,18-19,21-24,27,30-33,35-36,38-42,44-45,47-58H2,1-3H3/b20-17-,28-25-,29-26-,37-34-,46-43-/t59-/m1/s1
InChI KeyRFZOTVXVHWKCFQ-XCDOECDMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP11.08ALOGPS
logP21.94ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity293.13 m³·mol⁻¹ChemAxon
Polarizability123.76 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, Positivesplash10-02ml-0062009015-98e07a6ad97f7310a36fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0wou-0093004120-d1b685b73189d174f878View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0093001650-f1dccb9f7191ed1f8a38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0avl-0089007005-fa7988bde302b206711aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-0079003000-363a5fbbfc5dc8b7a8f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvl-1079000000-1b0749c1f8e83cfa3c5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0006017009-493a0ab19c76ad32c7a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cdi-0019004000-c3524558b0aeefe6e8e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-1019001000-d60a9238316bbdef4a1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4021006249-650e730262cf95550ed4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9140003371-1d2838d286379271049cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-2597002420-87cd031af3f2f8e7031aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050679
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 Compound131761417
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available