Showing metabocard for TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/O-18:0) (BMDB0109585)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 13:16:25 UTC
Update Date2020-04-22 20:21:27 UTC
BMDB IDBMDB0109585
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/O-18:0)
DescriptionTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/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(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/O-18:0) is made up of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R1), one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-octadecanyl-glycerolHMDB
1-Docosahexaenoyl-2-docosahexaenoyl-3-stearyl-glycerolHMDB
TAG(22:6/22:6/18:0)HMDB
TAG(62:12)HMDB
TG(22:6/22:6/18:0)HMDB
TG(62:12)HMDB
Tracylglycerol(22:6/22:6/18:0)HMDB
Tracylglycerol(62:12)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/o-18:0)Lipid Annotator
(2R)-1-[(4Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoic acidGenerator
Chemical FormulaC65H104O5
Average Molecular Weight965.542
Monoisotopic Molecular Weight964.788376449
IUPAC Name(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C65H104O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,40-41,43-44,49-50,52-53,63H,4-6,9,12-15,18,21-24,27,30-32,37-39,42,45-48,51,54-62H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,52-49-,53-50-/t63-/m1/s1
InChI KeyNBCFODXTSOUUIN-SRSBRRAPSA-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
logP10.46ALOGPS
logP21.19ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity319.35 m³·mol⁻¹ChemAxon
Polarizability121.91 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, Negativesplash10-06vi-0019004003-c039aade7e690f568406View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0029003000-a0820f7a4d4bc559c13bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1039000000-bcf229c7ac0b22f05094View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-029i-0025009015-c6db2b9c674ef2dd24deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-0089006342-7b927c83c0a684931122View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-0096002482-e1cc94f7d57f013a4f25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-6201005089-ece84171e7295f1c1088View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-4053001094-7ec7180d1bfa3c2423faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-1436001092-08416ef71480f2b5e1a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ri-0008009004-2e4843a897eaecfac1c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0170-0009005000-df9e3c128b31d1e03372View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2019001000-b84334ca2b4a7808d81eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055950
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 Compound131766435
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available