Showing metabocard for TG(20:1(11Z)/O-18:0/20:3(5Z,8Z,11Z)) (BMDB0104685)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:50:51 UTC
Update Date2020-04-22 19:50:18 UTC
BMDB IDBMDB0104685
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:1(11Z)/O-18:0/20:3(5Z,8Z,11Z))
DescriptionTG(20:1(11Z)/O-18:0/20:3(5Z,8Z,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(20:1(11Z)/O-18:0/20:3(5Z,8Z,11Z)) is made up of one 11Z-eicosenoyl(R1), one octadecyl(R2), and one 5Z,8Z,11Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11-Eicosenoyl)-2-octadecanyl-3-(5Z,8Z,11Z-eicosatrienoyl)-glycerolHMDB
1-Eicosenoyl-2-stearyl-3-meadoyl-glycerolHMDB
TAG(20:1/18:0/20:3)HMDB
TAG(58:4)HMDB
TG(20:1/18:0/20:3)HMDB
TG(58:4)HMDB
Tracylglycerol(20:1/18:0/20:3)HMDB
Tracylglycerol(58:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:1(11Z)/o-18:0/20:3(5Z,8Z,11Z))Lipid Annotator
(2S)-3-[(11Z)-Icos-11-enoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoic acidGenerator
Chemical FormulaC61H112O5
Average Molecular Weight925.562
Monoisotopic Molecular Weight924.850976706
IUPAC Name(2S)-3-[(11Z)-icos-11-enoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2S)-3-[(11Z)-icos-11-enoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H112O5/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/h25-26,28-29,33,36,42,45,59H,4-24,27,30-32,34-35,37-41,43-44,46-58H2,1-3H3/b28-25-,29-26-,36-33-,45-42-/t59-/m1/s1
InChI KeyBXABDUMCSIHFIE-DLQGIDGISA-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
logP11.04ALOGPS
logP22.3ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity292.01 m³·mol⁻¹ChemAxon
Polarizability125.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0082009018-f2a72d231aec40005c6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ftf-0093004120-6faecf19cd12c2d83061View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxv-0091004330-17f98483ccc5c1b40a0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0abc-0098005005-ab86122743ad2dcc0155View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0059001000-efd0a8d18b23de83cc5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1069000000-4e85e8a0bbce3beec7fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05r9-4335109428-de58a2c0c852a08eff31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ds-7010001931-7816b62c5ebf152a3d75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aos-2209004800-53ef668bff121c93f59cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-0009015003-7c0a88bd504cd0b74078View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0059003000-761bf93a677a1f187ed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1029001000-ff2efc36b82814d36a29View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050852
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 Compound131761583
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available