Showing metabocard for TG(20:1(11Z)/14:0/20:2n6) (BMDB0104198)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:09:42 UTC
Update Date2020-04-22 19:47:12 UTC
BMDB IDBMDB0104198
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:1(11Z)/14:0/20:2n6)
DescriptionTG(20:1(11Z)/14:0/20:2n6) 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)/14:0/20:2n6) is made up of one 11Z-eicosenoyl(R1), one tetradecanoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11-Eicosenoyl)-2-tetradecanoyl-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Eicosenoyl-2-myristoyl-3-eicosadienoyl-glycerolHMDB
TAG(20:1/14:0/20:2)HMDB
TAG(20:1/14:0/20:2n6)HMDB
TAG(20:1/14:0/20:2W6)HMDB
TAG(54:3)HMDB
TG(20:1/14:0/20:2)HMDB
TG(20:1/14:0/20:2n6)HMDB
TG(20:1/14:0/20:2W6)HMDB
TG(54:3)HMDB
Tracylglycerol(20:1/14:0/20:2)HMDB
Tracylglycerol(20:1/14:0/20:2n6)HMDB
Tracylglycerol(20:1/14:0/20:2W6)HMDB
Tracylglycerol(54:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:1n9/14:0/20:2n6)HMDB
TG(20:1W9/14:0/20:2W6)HMDB
Tag(20:1(11Z)/14:0/20:2(11Z,14Z))HMDB
Tag(20:1n9/14:0/20:2n6)HMDB
Tag(20:1W9/14:0/20:2W6)HMDB
Triacylglycerol(20:1(11Z)/14:0/20:2(11Z,14Z))HMDB
Triacylglycerol(20:1/14:0/20:2)HMDB
Triacylglycerol(20:1n9/14:0/20:2n6)HMDB
Triacylglycerol(20:1W9/14:0/20:2W6)HMDB
Triacylglycerol(54:3)HMDB
TG(20:1(11Z)/14:0/20:2(11Z,14Z))HMDB
TG(20:1(11Z)/14:0/20:2n6)Lipid Annotator
Chemical FormulaC57H104O6
Average Molecular Weight885.453
Monoisotopic Molecular Weight884.783291069
IUPAC Name(2S)-3-[(11Z)-icos-11-enoyloxy]-2-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-3-[(11Z)-icos-11-enoyloxy]-2-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24-27,54H,4-15,17-18,20-23,28-53H2,1-3H3/b19-16-,26-24-,27-25-/t54-/m1/s1
InChI KeyRKPJGADXZNHPGE-LCVXGRMFSA-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
logP10.82ALOGPS
logP20.51ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity272.25 m³·mol⁻¹ChemAxon
Polarizability117.27 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, Positivesplash10-0udi-0000000009-7ebc474373ce1c8c3388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-7ebc474373ce1c8c3388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0000094030-fcd674788a0f4e0e7d06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-0095013030-f1ff26070141eae3586dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0089001000-e4e12f2d9f4e874216d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3197000000-80a6336c33f64660d037View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-c3421f8aa464f3fa874bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-c3421f8aa464f3fa874bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04jo-0009099090-bdc4a791a8aafeb0eebaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-b51e216d371e6bc4a198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-b51e216d371e6bc4a198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0020094030-44e156129d307d0771fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ac0-0068053090-c3f6efd9c2f406431bddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0k92-0098020000-1fd4d8a3e05a3d10dae0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2069000000-2623110f6685da21b00cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-097b30c1482aeffb7a6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-097b30c1482aeffb7a6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-097b30c1482aeffb7a6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-4541042690-48dd2aa0e8765657fc00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074i-4141010910-191212572eb813fbf895View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-1579002600-7aaee15c9acdaa59f4ceView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050306
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 Compound131761058
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available