Showing metabocard for TG(22:4(7Z,10Z,13Z,16Z)/16:0/O-18:0) (BMDB0108357)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:37:59 UTC
Update Date2020-04-22 20:13:40 UTC
BMDB IDBMDB0108357
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:4(7Z,10Z,13Z,16Z)/16:0/O-18:0)
DescriptionTG(22:4(7Z,10Z,13Z,16Z)/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(22:4(7Z,10Z,13Z,16Z)/16:0/O-18:0) is made up of one 7Z,10Z,13Z,16Z-docosatetraenoyl(R1), one hexadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-hexadecanoyl-3-octadecanyl-glycerolHMDB
1-Adrenoyl-2-palmitoyl-3-stearyl-glycerolHMDB
TAG(22:4/16:0/18:0)HMDB
TAG(56:4)HMDB
TG(22:4/16:0/18:0)HMDB
TG(56:4)HMDB
Tracylglycerol(22:4/16:0/18:0)HMDB
Tracylglycerol(56:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:4(7Z,10Z,13Z,16Z)/16:0/o-18:0)Lipid Annotator
(2R)-2-(Hexadecanoyloxy)-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acidGenerator
Chemical FormulaC59H108O5
Average Molecular Weight897.508
Monoisotopic Molecular Weight896.819676578
IUPAC Name(2R)-2-(hexadecanoyloxy)-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2R)-2-(hexadecanoyloxy)-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H108O5/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/h16,19,25,27,30-31,35,37,57H,4-15,17-18,20-24,26,28-29,32-34,36,38-56H2,1-3H3/b19-16-,27-25-,31-30-,37-35-/t57-/m1/s1
InChI KeyHUCURJZHOCJJCY-MYJYNAHJSA-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
logP11.06ALOGPS
logP21.41ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity282.81 m³·mol⁻¹ChemAxon
Polarizability122.04 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, Positivesplash10-0674-0096035070-54b64bfdc43208d09272View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gbi-0094012120-74a0267f7cb37b074adcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug0-0193001420-460da36f52defec9417cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06ss-0059003030-06fe31c63f4e81a722abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0049011000-01cf96cd0d00f0341cf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06sr-3096000000-1a1db5664bca32e760aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-0085073090-d09df39d9987256d5048View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-0089022010-ef1822e1ec45110b5b99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-3098001000-76a41a1b2b9247ceb2ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-3140013390-bc074c64465d64716187View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9132001640-f0f2fdaaceb1290a8cdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00n0-2449001300-a751d76c883060f7fafcView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054666
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 Compound131765238
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available