Showing metabocard for TG(18:0/16:0/22:2(13Z,16Z)) (BMDB0099246)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:17:01 UTC
Update Date2020-04-22 19:15:53 UTC
BMDB IDBMDB0099246
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/16:0/22:2(13Z,16Z))
DescriptionTG(18:0/16:0/22:2(13Z,16Z)) 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(18:0/16:0/22:2(13Z,16Z)) is made up of one octadecanoyl(R1), one hexadecanoyl(R2), and one 13Z,16Z-docosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-hexadecanoyl-3-(13Z,16Z-docosadienoyl)-glycerolHMDB
1-Stearoyl-2-palmitoyl-3-docosadienoyl-glycerolHMDB
TAG(18:0/16:0/22:2)HMDB
TAG(56:2)HMDB
TG(18:0/16:0/22:2)HMDB
TG(56:2)HMDB
Tracylglycerol(18:0/16:0/22:2)HMDB
Tracylglycerol(56:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/16:0/22:2(13Z,16Z))Lipid Annotator
Chemical FormulaC59H110O6
Average Molecular Weight915.523
Monoisotopic Molecular Weight914.830241262
IUPAC Name(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h16,19,25,27,56H,4-15,17-18,20-24,26,28-55H2,1-3H3/b19-16-,27-25-/t56-/m0/s1
InChI KeyYCBZYOWJNQIJSW-AFBXCYEQSA-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
logP10.75ALOGPS
logP21.76ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity280.33 m³·mol⁻¹ChemAxon
Polarizability123.2 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, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05q9-0000049003-bedd3bb25853e430a8e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-067r-0095002001-1a0c8aa70966c9c3cf92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00li-0096000000-569bd6b36d55c3389344View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05nr-2093000000-d23dfcf4394be993a24fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-3370025249-4b8b19df21e9200c14bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9341001230-3bc694dab9dcf9830f8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3496010000-7c649913bd8aa8fd2993View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0094027008-30d9cc125cf4b64da15aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0094001000-5e5628dd6150b156f611View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0540-2096000000-1ee7af6a6ccdaf3893d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ro-0004009004-bb298f9cb1c97c0328a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05q9-0010049003-d889c0e7dd33799eaebcView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044739
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 Compound131755777
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available