Showing metabocard for TG(20:3(5Z,8Z,11Z)/22:0/O-18:0) (BMDB0104809)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:01:39 UTC
Update Date2020-04-22 19:51:05 UTC
BMDB IDBMDB0104809
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:3(5Z,8Z,11Z)/22:0/O-18:0)
DescriptionTG(20:3(5Z,8Z,11Z)/22:0/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(20:3(5Z,8Z,11Z)/22:0/O-18:0) is made up of one 5Z,8Z,11Z-eicosatrienoyl(R1), one docosanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z-Eicosatrienoyl)-2-docosanoyl-3-octadecanyl-glycerolHMDB
1-Meadoyl-2-behenoyl-3-stearyl-glycerolHMDB
TAG(20:3/22:0/18:0)HMDB
TAG(60:3)HMDB
TG(20:3/22:0/18:0)HMDB
TG(60:3)HMDB
Tracylglycerol(20:3/22:0/18:0)HMDB
Tracylglycerol(60:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:3(5Z,8Z,11Z)/22:0/o-18:0)Lipid Annotator
(2R)-1-[(5Z,8Z,11Z)-Icosa-5,8,11-trienoyloxy]-3-(octadecyloxy)propan-2-yl docosanoic acidGenerator
Chemical FormulaC63H118O5
Average Molecular Weight955.632
Monoisotopic Molecular Weight954.8979269
IUPAC Name(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecyloxy)propan-2-yl docosanoate
Traditional Name(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecyloxy)propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C63H118O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h26,29,35,38,44,47,61H,4-25,27-28,30-34,36-37,39-43,45-46,48-60H2,1-3H3/b29-26-,38-35-,47-44-/t61-/m1/s1
InChI KeyRYAUACKFYWJJEY-SZPOQHLJSA-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
logP11.02ALOGPS
logP23.55ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity300.1 m³·mol⁻¹ChemAxon
Polarizability130.84 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, Negativesplash10-052r-0059004003-0a60e264f6076d34ac20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0069002000-a56213986ad62c2379daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2059000000-c8922758114ced7c5857View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uds-0009007005-b5b35b5129399f5c380eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0009003000-6f36ca80917cc454f524View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2019000000-ac7b4e3719f9882a47f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05tr-0068009016-86f0afd8ac4d05a86c29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ul9-0096003131-7bf3b1e83ac3d404b79eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uds-0093000240-24cefa1bf764238c70c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-4107006239-ce3aa8d6ef177c1d7096View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9114000051-f4ed3cfdaa2faba853e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fv-4339001020-c4309ec3fc520f8f78f3View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050976
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 Compound131761707
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available