Showing metabocard for TG(22:4(7Z,10Z,13Z,16Z)/O-18:0/18:4(6Z,9Z,12Z,15Z)) (BMDB0108595)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:56:52 UTC
Update Date2020-04-22 20:15:10 UTC
BMDB IDBMDB0108595
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:4(7Z,10Z,13Z,16Z)/O-18:0/18:4(6Z,9Z,12Z,15Z))
DescriptionTG(22:4(7Z,10Z,13Z,16Z)/O-18:0/18:4(6Z,9Z,12Z,15Z)) 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)/O-18:0/18:4(6Z,9Z,12Z,15Z)) is made up of one 7Z,10Z,13Z,16Z-docosatetraenoyl(R1), one octadecyl(R2), and one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-octadecanyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerolHMDB
1-Adrenoyl-2-stearyl-3-stearidonoyl-glycerolHMDB
TAG(22:4/18:0/18:4)HMDB
TAG(58:8)HMDB
TG(22:4/18:0/18:4)HMDB
TG(58:8)HMDB
Tracylglycerol(22:4/18:0/18:4)HMDB
Tracylglycerol(58:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:4(7Z,10Z,13Z,16Z)/o-18:0/18:4(6Z,9Z,12Z,15Z))Lipid Annotator
(2S)-3-[(6Z,9Z,12Z,15Z)-Octadeca-6,9,12,15-tetraenoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acidGenerator
Chemical FormulaC61H104O5
Average Molecular Weight917.498
Monoisotopic Molecular Weight916.788376449
IUPAC Name(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H104O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h9,12,16,18-19,21,25,27-28,31-33,37,39-40,42,59H,4-8,10-11,13-15,17,20,22-24,26,29-30,34-36,38,41,43-58H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,40-37-,42-39-/t59-/m1/s1
InChI KeyGJESLVBYYQJXTF-CUOAQBKLSA-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
logP10.95ALOGPS
logP20.86ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity296.48 m³·mol⁻¹ChemAxon
Polarizability120.94 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, Positivesplash10-014i-0096036024-f83a2d7c41fc3a2640fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0rkc-0096013220-098548ae83e1639f09f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-0091001130-0416bcf1481bc2a4cf94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0930-0097002002-aecc8c50eed1f57ac299View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0098001000-a5fd39b1256713c55257View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-2096000000-bd12be486fa6db782454View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0059022002-99063d6280cc3d64daafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0101-0029011000-e8744b84095c75628d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-7289000000-434233a4225f969a255cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6323044296-ebb67897aab6df9e975dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9110000670-6ea56571b28e8d3f7b83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-1559025520-b7fb6314be236cbb03f8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054904
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 Compound131765448
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available