Showing metabocard for TG(22:0/20:4(8Z,11Z,14Z,17Z)/O-18:0) (BMDB0101093)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:10:43 UTC
Update Date2020-04-22 19:27:33 UTC
BMDB IDBMDB0101093
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/20:4(8Z,11Z,14Z,17Z)/O-18:0)
DescriptionTG(22:0/20:4(8Z,11Z,14Z,17Z)/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(22:0/20:4(8Z,11Z,14Z,17Z)/O-18:0) is made up of one docosanoyl(R1), one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-eicsoatetraenoyl-3-stearyl-glycerolHMDB
1-Docosanoyl-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-octadecanyl-glycerolHMDB
TAG(22:0/20:4/18:0)HMDB
TAG(60:4)HMDB
TG(22:0/20:4/18:0)HMDB
TG(60:4)HMDB
Tracylglycerol(22:0/20:4/18:0)HMDB
Tracylglycerol(60:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:0/20:4(8Z,11Z,14Z,17Z)/o-18:0)Lipid Annotator
(2R)-2-[(8Z,11Z,14Z,17Z)-Icosa-8,11,14,17-tetraenoyloxy]-3-(octadecyloxy)propyl docosanoic acidGenerator
Chemical FormulaC63H116O5
Average Molecular Weight953.616
Monoisotopic Molecular Weight952.882276835
IUPAC Name(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecyloxy)propyl docosanoate
Traditional Name(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecyloxy)propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C63H116O5/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/h8,11,17,20,26,29,36,39,61H,4-7,9-10,12-16,18-19,21-25,27-28,30-35,37-38,40-60H2,1-3H3/b11-8-,20-17-,29-26-,39-36-/t61-/m1/s1
InChI KeyYDNSSVJJLZBKEO-KYKVNZHESA-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
logP23.19ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity301.21 m³·mol⁻¹ChemAxon
Polarizability130.39 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, Positivesplash10-0w99-0088009006-b164dda1b2e41905b813View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w99-0096003011-a1786fa9345707c1fbf2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zn9-0093000230-0d9bdbd5a6e7cfd380d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uki-0029003002-01087f6d7cbf68bec2b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0039002000-8b23c576e666c6693e73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2069000000-ff34660745418c97f801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4021004079-3d683ef337d2af95c5dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-5111001091-2469645e5ae6c424cf56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0550-3598005120-cbb4a7acccaf53dcb288View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-0019016007-7f7192acb59a936fa4c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0k9j-0019003000-d322624534c09e436952View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-2019000000-0cd3db294dc1d80744a8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046905
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 Compound131757761
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available