Showing metabocard for TG(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)/O-18:0) (BMDB0108447)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:45:01 UTC
Update Date2020-04-22 20:14:14 UTC
BMDB IDBMDB0108447
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)/O-18:0)
DescriptionTG(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)/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)/20:3(5Z,8Z,11Z)/O-18:0) is made up of one 7Z,10Z,13Z,16Z-docosatetraenoyl(R1), one 5Z,8Z,11Z-eicosatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-3-octadecanyl-glycerolHMDB
1-Adrenoyl-2-meadoyl-3-stearyl-glycerolHMDB
TAG(22:4/20:3/18:0)HMDB
TAG(60:7)HMDB
TG(22:4/20:3/18:0)HMDB
TG(60:7)HMDB
Tracylglycerol(22:4/20:3/18:0)HMDB
Tracylglycerol(60:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)/o-18:0)Lipid Annotator
(2R)-2-[(5Z,8Z,11Z)-Icosa-5,8,11-trienoyloxy]-3-(octadecyloxy)propyl (10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acidGenerator
Chemical FormulaC63H110O5
Average Molecular Weight947.568
Monoisotopic Molecular Weight946.835326642
IUPAC Name(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C63H110O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,32,34,36,38-39,41,45,48,61H,4-15,17-18,20-24,27,30-31,33,35,37,40,42-44,46-47,49-60H2,1-3H3/b19-16-,28-25-,29-26-,34-32-,39-36-,41-38-,48-45-/t61-/m1/s1
InChI KeyLUFMOALLACPJIT-JRGAZWKWSA-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
logP22.11ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity304.56 m³·mol⁻¹ChemAxon
Polarizability127.44 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, Positivesplash10-0674-0077009016-5b00df8c917741b34917View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gbi-0095003120-924d333a053618fed5baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fg9-0093000240-4caab3dd7c19b84843baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06ss-0029003002-7c52d706c78c63c5ba31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0039002000-b415f7ee9edab3c5d76cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06sr-2059000000-69fa95a599a8291c1c1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6212005059-2dc9f817a86c95750cd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0550-4031001091-6a21c78bbf75406aa023View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g0-0259011070-1a219e348c815a8afd29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bta-0009005003-db0733170a483a017187View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05a9-0019002000-946149b254ff41cedfb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4019000000-bdf918ae0e5f36454383View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054756
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 Compound131765321
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available