Showing metabocard for TG(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/O-18:0) (BMDB0108775)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:11:00 UTC
Update Date2020-04-22 20:16:19 UTC
BMDB IDBMDB0108775
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/O-18:0)
DescriptionTG(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/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(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/O-18:0) is made up of one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-octadecanyl-glycerolHMDB
1-Osbondoyl-2-adrenoyl-3-stearyl-glycerolHMDB
TAG(22:5/22:4/18:0)HMDB
TAG(62:9)HMDB
TG(22:5/22:4/18:0)HMDB
TG(62:9)HMDB
Tracylglycerol(22:5/22:4/18:0)HMDB
Tracylglycerol(62:9)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/o-18:0)Lipid Annotator
(2R)-2-[(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoyloxy]-3-(octadecyloxy)propyl (4Z,7Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaC65H110O5
Average Molecular Weight971.59
Monoisotopic Molecular Weight970.835326642
IUPAC Name(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
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/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C65H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33-36,40-41,43-44,49,52,63H,4-15,18,21-24,27,30-32,37-39,42,45-48,50-51,53-62H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,52-49-/t63-/m1/s1
InChI KeyHDORXMXVSIFNES-JXQPUFJHSA-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
logP10.97ALOGPS
logP22.27ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity316 m³·mol⁻¹ChemAxon
Polarizability126.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02dr-0019004003-e352e1a94597de39977aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0029002000-6163517296ebc6873387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1039000000-454fdd97d7a3b3e19b13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h9c-0028009016-1e8421f3b48a32f661baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-0079004242-da3e83ce7bc5a075ccc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w4r-0095002382-2de24a05ee3b9c0e9df8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-7301004159-5f6dce40dd9d1d9ccd4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0wvr-5045001189-c9a6f7584aca12f1c393View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-0338001090-1f1c7ce3b8a230a7e9c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00n0-0009007004-1640398c6b1b0850b19bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tr-0009004000-ab6e5b41aa5510aa4053View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01si-2019001000-cfc0d079e5f8caee588fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055084
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 Compound131765628
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available