Showing metabocard for TG(22:0/22:2(13Z,16Z)/14:1(9Z)) (BMDB0100954)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:58:52 UTC
Update Date2020-04-22 19:26:40 UTC
BMDB IDBMDB0100954
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/22:2(13Z,16Z)/14:1(9Z))
DescriptionTG(22:0/22:2(13Z,16Z)/14:1(9Z)) 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(22:0/22:2(13Z,16Z)/14:1(9Z)) is made up of one docosanoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-docosadienoyl-3-myristoleoyl-glycerolHMDB
1-Docosanoyl-2-(13Z,16Z-docosadienoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
TAG(22:0/22:2/14:1)HMDB
TAG(58:3)HMDB
TG(22:0/22:2/14:1)HMDB
TG(58:3)HMDB
Tracylglycerol(22:0/22:2/14:1)HMDB
Tracylglycerol(58:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:0/22:2(13Z,16Z)/14:1(9Z))Lipid Annotator
Chemical FormulaC61H112O6
Average Molecular Weight941.561
Monoisotopic Molecular Weight940.845891326
IUPAC Name(2S)-1-(docosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2S)-1-(docosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,27,58H,4-14,16,19,21-24,26,28-57H2,1-3H3/b18-15-,20-17-,27-25-/t58-/m1/s1
InChI KeyCQQRPMOWXSEZTP-QUIYVIRQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • 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
  • Adiposome
  • 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
logP10.81ALOGPS
logP22.28ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity290.65 m³·mol⁻¹ChemAxon
Polarizability126.53 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, Positivesplash10-0a4i-0000000009-e2e1225492360db55dc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-e2e1225492360db55dc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvl-0000009403-8c24a5720f508f63da79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05br-0089003002-77f3a308556f42ae773bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05br-0089000000-3e7576691ba18abf5c51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0550-3189000000-86766b76079b4ede17acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00r6-4105004239-46a9461f6a3a89136d99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-4209001031-e86c8129232bb4c88b9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2329001100-501662ca6b8093c1f710View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0039015008-6470c588030e9cc33788View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02vr-0029000000-131810b10f547593d1a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1039000000-c70e34c6103495412f2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-01f83e85c307051601b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-01f83e85c307051601b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-01f83e85c307051601b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-116b82a672455d90ff2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-116b82a672455d90ff2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0djk-0040009004-350dbec0202ed58ba517View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-e3fe85b1567a10b72bfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-e3fe85b1567a10b72bfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvl-0001009403-9845ffac968056e8a9aaView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046758
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 Compound131757627
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available