Showing metabocard for TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/O-18:0) (BMDB0109541)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 13:13:12 UTC
Update Date2020-04-22 20:21:09 UTC
BMDB IDBMDB0109541
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/O-18:0)
DescriptionTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/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)/16:0/O-18:0) is made up of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R1), one hexadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-hexadecanoyl-3-octadecanyl-glycerolHMDB
1-Docosahexaenoyl-2-palmitoyl-3-stearyl-glycerolHMDB
TAG(22:6/16:0/18:0)HMDB
TAG(56:6)HMDB
TG(22:6/16:0/18:0)HMDB
TG(56:6)HMDB
Tracylglycerol(22:6/16:0/18:0)HMDB
Tracylglycerol(56:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/o-18:0)Lipid Annotator
(2R)-2-(Hexadecanoyloxy)-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acidGenerator
Chemical FormulaC59H104O5
Average Molecular Weight893.476
Monoisotopic Molecular Weight892.788376449
IUPAC Name(2R)-2-(hexadecanoyloxy)-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2R)-2-(hexadecanoyloxy)-3-(octadecyloxy)propyl (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)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-37-40-43-46-49-52-58(60)63-56-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,35,37,43,46,57H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-34,36,38-42,44-45,47-56H2,1-3H3/b10-7-,19-16-,27-25-,31-30-,37-35-,46-43-/t57-/m1/s1
InChI KeyKETUIIAODCHPHD-SWBGOUPASA-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
logP11.11ALOGPS
logP20.69ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity285.04 m³·mol⁻¹ChemAxon
Polarizability117.7 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, Positivesplash10-01pc-0096035060-1ac4bef16cf6418117dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gw0-0094012120-9567dad5faf7b3323f1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2i-0193001320-e57471c51450885fbe35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0059003030-d2f74791c6aad4af1a1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0049011000-b9d545d978ad9795cf0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3096000000-b86c6593fcffdd2f951eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-2030012190-df3cbda47c7c1b53c92bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-8063001590-2e113a3963aac8b6787eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002r-1297000200-e38106a9548ff5803c0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01r6-0098083080-a2b3fc9107372e038750View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5i-0097023010-20564bb62d4f9d008cd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1096000000-482bf1d72754a6caef0bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055898
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 Compound131766391
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available