Showing metabocard for TG(22:1(13Z)/14:0/22:2(13Z,16Z)) (BMDB0105248)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:39:16 UTC
Update Date2020-04-22 19:53:54 UTC
BMDB IDBMDB0105248
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/14:0/22:2(13Z,16Z))
DescriptionTG(22:1(13Z)/14:0/22:2(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(22:1(13Z)/14:0/22:2(13Z,16Z)) is made up of one 13Z-docosenoyl(R1), one tetradecanoyl(R2), and one 13Z,16Z-docosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-tetradecanoyl-3-(13Z,16Z-docosadienoyl)-glycerolHMDB
1-Erucoyl-2-myristoyl-3-docosadienoyl-glycerolHMDB
TAG(22:1/14:0/22:2)HMDB
TAG(58:3)HMDB
TG(22:1/14:0/22:2)HMDB
TG(58:3)HMDB
Tracylglycerol(22:1/14:0/22:2)HMDB
Tracylglycerol(58:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1(13Z)/14:0/22:2(13Z,16Z))Lipid Annotator
Chemical FormulaC61H112O6
Average Molecular Weight941.561
Monoisotopic Molecular Weight940.845891326
IUPAC Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-(tetradecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-(tetradecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24-27,58H,4-15,17-18,20-23,28-57H2,1-3H3/b19-16-,26-24-,27-25-/t58-/m1/s1
InChI KeyKDKFUFGVHHXTMC-IOQYWATLSA-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
logP10.8ALOGPS
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
Polarizability125.91 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, Positivesplash10-0r03-0000009403-3badf54b1e5c9a6aea7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0039001202-468d0f33f4d921498812View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0029000000-6b7ac4466bb9f9aaca1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2159000000-efcce99f574ba5f93f5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0059014308-77780e71b24902829c0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kdi-0079001000-5482b464c9eec961d8deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0550-1049000000-7e4cf3a2614d8eefb156View 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, Positivesplash10-0b98-0009009909-b751a578b20c0e2ccc33View 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, Positivesplash10-0a4i-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, Positivesplash10-0sou-0001009403-64d7869df56c7a1a556dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gvo-5632013539-4af377f2a412c3f25469View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0h91-9334101682-2ef623bc0412bed03deeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2359000500-e9c1586d2afe276cd4aaView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051415
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 Compound131762146
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available