Showing metabocard for TG(20:1(11Z)/22:2(13Z,16Z)/O-18:0) (BMDB0104536)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:38:08 UTC
Update Date2020-04-22 19:49:21 UTC
BMDB IDBMDB0104536
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:1(11Z)/22:2(13Z,16Z)/O-18:0)
DescriptionTG(20:1(11Z)/22:2(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(20:1(11Z)/22:2(13Z,16Z)/O-18:0) is made up of one 11Z-eicosenoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11-Eicosenoyl)-2-(13Z,16Z-docosadienoyl)-3-octadecanyl-glycerolHMDB
1-Eicosenoyl-2-docosadienoyl-3-stearyl-glycerolHMDB
TAG(20:1/22:2/18:0)HMDB
TAG(60:3)HMDB
TG(20:1/22:2/18:0)HMDB
TG(60:3)HMDB
Tracylglycerol(20:1/22:2/18:0)HMDB
Tracylglycerol(60:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:1(11Z)/22:2(13Z,16Z)/o-18:0)Lipid Annotator
(2R)-1-[(11Z)-Icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoic acidGenerator
Chemical FormulaC63H118O5
Average Molecular Weight955.632
Monoisotopic Molecular Weight954.8979269
IUPAC Name(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
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/h16,19,25-26,28-29,61H,4-15,17-18,20-24,27,30-60H2,1-3H3/b19-16-,28-25-,29-26-/t61-/m1/s1
InChI KeyJOGFTXNSXUJXOG-LKSFEHELSA-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
logP10.95ALOGPS
logP23.55ChemAxon
logS-8.2ALOGPS
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
Polarizability130.39 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, Positivesplash10-0670-0068009016-34ab42906ba5a16a29fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v03-0096003121-791c93b3dd8fb1250054View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-0094000540-0b0ad93da353b3b0a8e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pvu-0059003003-44350b5f21ba9107c5b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aou-0059002000-7de91fd0e16877fc5387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap3-2069000000-6d23ce91cacf3bab0987View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009007008-3a50d5493d8c4ad040dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aos-0019003000-f68340df9d794e41f93fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2019000000-b6ab52b8f04a13d96bbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-3023007069-a8e65d32c8f2f6542563View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06di-9124002071-83738e72cee7a615384cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-3309101010-5a76bae59ab8136ff8dfView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050698
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 Compound131761436
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available