Showing metabocard for TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:3n6/O-18:0) (BMDB0109510)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 13:10:57 UTC
Update Date2020-04-22 20:20:58 UTC
BMDB IDBMDB0109510
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:5(7Z,10Z,13Z,16Z,19Z)/20:3n6/O-18:0)
DescriptionTG(22:5(7Z,10Z,13Z,16Z,19Z)/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(7Z,10Z,13Z,16Z,19Z)/20:3n6/O-18:0) is made up of one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R1), one 8Z,11Z,14Z-eicosatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-octadecanyl-glycerolHMDB
1-Docosapentaenoyl-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(7Z,10Z,13Z,16Z,19Z)/20:3n6/o-18:0)Lipid Annotator
(2R)-2-[(8Z,11Z,14Z)-Icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,19Z)-docosa-7,10,13,16,19-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 (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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/h7,10,16-17,19-20,25-26,28-29,32,34,36,38-39,41,61H,4-6,8-9,11-15,18,21-24,27,30-31,33,35,37,40,42-60H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,34-32-,39-36-,41-38-/t61-/m1/s1
InChI KeyQUHURZUDLDDFJM-VDBBUMQZSA-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
logP11.01ALOGPS
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
Polarizability123.92 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, Negativesplash10-06vu-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, Positivesplash10-000j-0077009006-c1200052c70312a4e542View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0095003021-5d7ef36521f0b7ced356View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w99-0093000140-8574df3801f9942d7037View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvl-0009004003-8707bee3de97faf64f1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0019002000-3ea3e11aaeb0b2d88367View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4019000000-cb219bc2df0d2d1c3412View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4111004089-f2a12a247e96cdfb18a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-3031000092-590faa884c114d5770d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1358001090-31597925b02c6075e907View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055860
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 Compound131766362
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available