Showing metabocard for TG(15:0/20:2n6/20:0) (BMDB0098196)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:09:41 UTC
Update Date2020-04-22 19:09:14 UTC
BMDB IDBMDB0098196
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/20:2n6/20:0)
DescriptionTG(15:0/20:2n6/20:0) 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(15:0/20:2n6/20:0) is made up of one pentadecanoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one eicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(11Z,14Z-eicosadienoyl)-3-eicosanoyl-glycerolHMDB
1-Pentadecanoyl-2-eicosadienoyl-3-arachidonyl-glycerolHMDB
TAG(15:0/20:2/20:0)HMDB
TAG(15:0/20:2n6/20:0)HMDB
TAG(15:0/20:2W6/20:0)HMDB
TAG(55:2)HMDB
TG(15:0/20:2/20:0)HMDB
TG(15:0/20:2W6/20:0)HMDB
TG(55:2)HMDB
Tracylglycerol(15:0/20:2/20:0)HMDB
Tracylglycerol(15:0/20:2n6/20:0)HMDB
Tracylglycerol(15:0/20:2W6/20:0)HMDB
Tracylglycerol(55:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Pentadecanoyl-2-eicosadienoyl-3-arachidoyl-glycerolHMDB
Tag(15:0/20:2(11Z,14Z)/20:0)HMDB
Triacylglycerol(15:0/20:2(11Z,14Z)/20:0)HMDB
Triacylglycerol(15:0/20:2/20:0)HMDB
Triacylglycerol(15:0/20:2n6/20:0)HMDB
Triacylglycerol(15:0/20:2W6/20:0)HMDB
Triacylglycerol(55:2)HMDB
TG(15:0/20:2(11Z,14Z)/20:0)HMDB
TG(15:0/20:2n6/20:0)SMPDB
Chemical FormulaC58H108O6
Average Molecular Weight901.496
Monoisotopic Molecular Weight900.814591198
IUPAC Name(2S)-1-(icosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-1-(icosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,55H,4-16,18-19,21-25,27,29-54H2,1-3H3/b20-17-,28-26-/t55-/m0/s1
InChI KeySWJJYBLBUOXNBI-YQEGDXBQSA-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
logP10.76ALOGPS
logP21.31ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity275.73 m³·mol⁻¹ChemAxon
Polarizability120.69 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, Positivesplash10-014i-0000000009-fa589b324d07944893c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-fa589b324d07944893c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbx-0000094003-d085e711aac957afc7b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0093011010-2f52805470dde8cf9e1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0094000000-5a4d75cf1b169ae1b4ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-2194000000-6b1be86b81730b7ceef9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-7c7f2ec354aea50a656dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-7c7f2ec354aea50a656dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000009-7c7f2ec354aea50a656dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-0045034090-7871ab1cd0118f15f08dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0059010000-ea32dda82e9d98e4b03cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06rf-0059000000-515ea7f669b5321d61e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-4bc610e1320874ae4342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-4bc610e1320874ae4342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9f-0020094003-56560b420deac7a55ce8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-19b2654c58f795765f1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-19b2654c58f795765f1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0emk-0009099009-5b69191d26ecf713ae07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5030031169-f99fbdfd59c26c65a444View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9070000130-8969219286c37cc44f4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3396000000-6f5e6fbc7edae52a0b52View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043456
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 Compound131754576
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available