Showing metabocard for TG(22:4(7Z,10Z,13Z,16Z)/20:3n6/O-18:0) (BMDB0108501)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:49:22 UTC
Update Date2020-04-22 20:14:34 UTC
BMDB IDBMDB0108501
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:4(7Z,10Z,13Z,16Z)/20:3n6/O-18:0)
DescriptionTG(22:4(7Z,10Z,13Z,16Z)/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(22:4(7Z,10Z,13Z,16Z)/20:3n6/O-18:0) is made up of one 7Z,10Z,13Z,16Z-docosatetraenoyl(R1), one 8Z,11Z,14Z-eicosatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-octadecanyl-glycerolHMDB
1-Adrenoyl-2-homo-g-linolenoyl-3-stearyl-glycerolHMDB
TAG(22:4/20:3/18:0)HMDB
TAG(22:4/20:3n6/18:0)HMDB
TAG(22:4/20:3W6/18:0)HMDB
TAG(60:7)HMDB
TG(22:4/20:3/18:0)HMDB
TG(22:4/20:3n6/18:0)HMDB
TG(22:4/20:3W6/18:0)HMDB
TG(60:7)HMDB
Tracylglycerol(22:4/20:3/18:0)HMDB
Tracylglycerol(22:4/20:3n6/18:0)HMDB
Tracylglycerol(22:4/20:3W6/18:0)HMDB
Tracylglycerol(60:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:4(7Z,10Z,13Z,16Z)/20:3n6/o-18:0)Lipid Annotator
(2R)-2-[(8Z,11Z,14Z)-Icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z)-docosa-7,10,13,16-tetraenoic acidGenerator
Chemical FormulaC63H110O5
Average Molecular Weight947.568
Monoisotopic Molecular Weight946.835326642
IUPAC Name(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-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)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
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/h16-17,19-20,25-26,28-29,32,34,36,38-39,41,61H,4-15,18,21-24,27,30-31,33,35,37,40,42-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,39-36-,41-38-/t61-/m1/s1
InChI KeyHJEGHQWBCYIGHT-XWEBMXQASA-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
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
Polarizability126.72 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, 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, Positivesplash10-0674-0077009016-1d01717bc2ebcf333e80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gbi-0095003120-8decf66bbd8ef76a1e26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fg9-0094000360-25debba19a248fb81eccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bta-0009005003-0813c45bfc5ac9c9b781View 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-4019000000-52dc49b212ace9af0af6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-7212005069-5b2b0f63d62596e9be62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0550-4031001090-92c49d86408a6235088cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g0-0279011080-0f3dc7a4cedd4def6d56View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054810
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 Compound131765369
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available