Showing metabocard for TG(20:0/O-18:0/20:1(11Z)) (BMDB0100520)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:23:44 UTC
Update Date2020-04-22 19:23:56 UTC
BMDB IDBMDB0100520
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:0/O-18:0/20:1(11Z))
DescriptionTG(20:0/O-18:0/20:1(11Z)) 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/O-18:0/20:1(11Z)) is made up of one eicosanoyl(R1), one octadecyl(R2), and one 11Z-eicosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidonyl-2-stearyl-3-eicosenoyl-glycerolHMDB
1-Eicosanoyl-2-octadecanyl-3-(11-eicosenoyl)-glycerolHMDB
TAG(20:0/18:0/20:1)HMDB
TAG(58:1)HMDB
TG(20:0/18:0/20:1)HMDB
TG(58:1)HMDB
Tracylglycerol(20:0/18:0/20:1)HMDB
Tracylglycerol(58:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:0/o-18:0/20:1(11Z))Lipid Annotator
(2S)-3-(Icosanoyloxy)-2-(octadecyloxy)propyl (11Z)-icos-11-enoic acidGenerator
Chemical FormulaC61H118O5
Average Molecular Weight931.61
Monoisotopic Molecular Weight930.8979269
IUPAC Name(2S)-3-(icosanoyloxy)-2-(octadecyloxy)propyl (11Z)-icos-11-enoate
Traditional Name(2S)-3-(icosanoyloxy)-2-(octadecyloxy)propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H118O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25,28,59H,4-24,26-27,29-58H2,1-3H3/b28-25-/t59-/m1/s1
InChI KeySHHFSCMXXQPSEY-VHEGMGFBSA-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
logP10.85ALOGPS
logP23.39ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity288.66 m³·mol⁻¹ChemAxon
Polarizability129.52 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, Positivesplash10-01qa-0082008119-02833af1fab0fde41dc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ftb-0092003220-b68b386426f389953872View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v01-0091003440-ced749994398aa592258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01tc-0098005006-6daa0c1c47dac4a5827bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0059001000-b3711ea44206dc867fbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fu-1069100000-94076611c89743b89c6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02ai-3214008209-fe3086982f0ba0ad838cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0q2a-9344003622-d74e3104045647812b12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-2139001300-66efd0028a903e2257f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vi-0019008006-b236b98c0730bc0523a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0089005000-45f29e259d8670e30838View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0029001000-11428dce58cf63828af4View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046238
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 Compound131757186
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available