Showing metabocard for TG(22:2(13Z,16Z)/18:1(11Z)/O-18:0) (BMDB0108131)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:20:38 UTC
Update Date2020-04-22 20:12:14 UTC
BMDB IDBMDB0108131
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/18:1(11Z)/O-18:0)
DescriptionTG(22:2(13Z,16Z)/18:1(11Z)/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(22:2(13Z,16Z)/18:1(11Z)/O-18:0) is made up of one 13Z,16Z-docosadienoyl(R1), one 11Z-octadecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z,16Z-Docosadienoyl)-2-(11Z-octadecenoyl)-3-octadecanyl-glycerolHMDB
1-Docosadienoyl-2-vaccenoyl-3-stearyl-glycerolHMDB
TAG(22:2/18:1/18:0)HMDB
TAG(58:3)HMDB
TG(22:2/18:1/18:0)HMDB
TG(58:3)HMDB
Tracylglycerol(22:2/18:1/18:0)HMDB
Tracylglycerol(58:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:2(13Z,16Z)/18:1(11Z)/o-18:0)Lipid Annotator
(2R)-2-[(11Z)-Octadec-11-enoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoic acidGenerator
Chemical FormulaC61H114O5
Average Molecular Weight927.578
Monoisotopic Molecular Weight926.866626771
IUPAC Name(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C61H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h16,19,21,24-25,28,59H,4-15,17-18,20,22-23,26-27,29-58H2,1-3H3/b19-16-,24-21-,28-25-/t59-/m1/s1
InChI KeyQZTJDZZOESOVDE-BHNDFJEDSA-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
logP10.97ALOGPS
logP22.66ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity290.9 m³·mol⁻¹ChemAxon
Polarizability126.28 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, Positivesplash10-02dm-0079048037-77d2cb90a7f36af36f6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-0098014240-3f197902cfcb795c24c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v03-0094001460-153e67bf5c023484ddbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-017r-0059003003-8d347f8a30a74bd91dddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0049001000-0aee7781b2b310b3467dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00li-2096000000-18c0c17c4d93d3af1a82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3011025169-e14cbc4f2ef86674429eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9122002261-db9b689e601778649928View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-4498002310-84de3c8884b60ffd9cc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0035033009-8299f6bdf93a8d4133ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0019011000-4b569a2439519cede0ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0540-3079000000-b7905f55e14cf62b34a8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054440
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 Compound131765032
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available