Showing metabocard for TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6/O-18:0) (BMDB0108751)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:09:08 UTC
Update Date2020-04-22 20:16:10 UTC
BMDB IDBMDB0108751
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6/O-18:0)
DescriptionTG(22:5(4Z,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(22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6/O-18:0) is made up of one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R1), one 8Z,11Z,14Z-eicosatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-octadecanyl-glycerolHMDB
1-Osbondoyl-2-homo-g-linolenoyl-3-stearyl-glycerolHMDB
TAG(22:5/20:3/18:0)HMDB
TAG(22:5/20:3n6/18:0)HMDB
TAG(22:5/20:3W6/18:0)HMDB
TAG(60:8)HMDB
TG(22:5/20:3/18:0)HMDB
TG(22:5/20:3n6/18:0)HMDB
TG(22:5/20:3W6/18:0)HMDB
TG(60:8)HMDB
Tracylglycerol(22:5/20:3/18:0)HMDB
Tracylglycerol(22:5/20:3n6/18:0)HMDB
Tracylglycerol(22:5/20:3W6/18:0)HMDB
Tracylglycerol(60:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6/o-18:0)Lipid Annotator
(2R)-2-[(8Z,11Z,14Z)-Icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaC63H108O5
Average Molecular Weight945.552
Monoisotopic Molecular Weight944.819676578
IUPAC Name(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-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)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C63H108O5/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/h16-17,19-20,25-26,28-29,32,34,36,38-39,41,47,50,61H,4-15,18,21-24,27,30-31,33,35,37,40,42-46,48-49,51-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,39-36-,41-38-,50-47-/t61-/m1/s1
InChI KeyUJIIPOJJWNIRHW-FSQNIONPSA-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
logP11.03ALOGPS
logP21.74ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity305.68 m³·mol⁻¹ChemAxon
Polarizability123.35 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, Positivesplash10-000j-0077009016-474dc9fc8e7086fe2373View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0095003120-6e9b22185c2b59bddf67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h99-0093000360-821fde38dcf73864bd47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vu-0019003002-0366c02f4f6bdedac57fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0039002000-cfd5bfbee48d7c4995b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vr-2059000000-2b61c268f8ffa11ead42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvl-0009004003-c4c069dc4447c7aa8da1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059i-0019002000-34fa5b60b9c732748e78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4019000000-bf25c6b664a8e4687956View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6310005069-240f490b5ac5ab62fce9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ri-3031000092-11cbe71b8cab4d26a139View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-0258001090-09967256cc5118391da7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055060
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 Compound131765604
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available