Showing metabocard for TG(20:3n6/20:3n6/O-18:0) (BMDB0107588)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:38:14 UTC
Update Date2020-04-22 20:08:47 UTC
BMDB IDBMDB0107588
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:3n6/20:3n6/O-18:0)
DescriptionTG(20:3n6/20:3n6/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(20:3n6/20:3n6/O-18:0) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1), one 8Z,11Z,14Z-eicosatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-octadecanyl-glycerolHMDB
1-Homo-g-linolenoyl-2-homo-g-linolenoyl-3-stearyl-glycerolHMDB
TAG(20:3/20:3/18:0)HMDB
TAG(20:3n6/20:3n6/18:0)HMDB
TAG(20:3W6/20:3W6/18:0)HMDB
TAG(58:6)HMDB
TG(20:3/20:3/18:0)HMDB
TG(20:3n6/20:3n6/18:0)HMDB
TG(20:3W6/20:3W6/18:0)HMDB
TG(58:6)HMDB
Tracylglycerol(20:3/20:3/18:0)HMDB
Tracylglycerol(20:3n6/20:3n6/18:0)HMDB
Tracylglycerol(20:3W6/20:3W6/18:0)HMDB
Tracylglycerol(58:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:3n6/20:3n6/o-18:0)Lipid Annotator
(2R)-1-[(8Z,11Z,14Z)-Icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propan-2-yl (8Z,11Z)-icosa-8,11,14-trienoic acidGenerator
Chemical FormulaC61H108O5
Average Molecular Weight921.53
Monoisotopic Molecular Weight920.819676578
IUPAC Name(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C61H108O5/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/h16-17,19-20,25-26,28-29,33-34,36-37,59H,4-15,18,21-24,27,30-32,35,38-58H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,36-33-,37-34-/t59-/m1/s1
InChI KeyXHOKTHVQWGPGHI-LNMGVEHGSA-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
logP21.58ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity294.25 m³·mol⁻¹ChemAxon
Polarizability122.02 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, Positivesplash10-0gi9-0052009115-9eb0b36471e76bd13545View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0093005320-cbebdae11f6ef9fe16acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w4s-0092002660-599e0bafdace02c0d46bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap0-0089007005-756147e41ade340e1226View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0079004000-ef4c936010672fadb54eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1079001000-7c6d137fd028e7dedd7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02t9-0007009005-cd6b34c2b0f5cac1b701View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cdj-0019005000-bea5b6bf03042cb4591cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2029001000-dafbe4bbf98b2ae0bbc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3111006359-23f1c87c12b41beb742bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kga-6230002291-1db844057c1ed74c2999View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053e-1294002430-f0aaf1a6f2695d1bb948View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053880
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 Compound131764511
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available