Showing metabocard for TG(15:0/20:1(11Z)/20:2n6) (BMDB0098071)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:59:26 UTC
Update Date2020-04-22 19:08:27 UTC
BMDB IDBMDB0098071
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/20:1(11Z)/20:2n6)
DescriptionTG(15:0/20:1(11Z)/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(15:0/20:1(11Z)/20:2n6) is made up of one pentadecanoyl(R1), one 11Z-eicosenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(11-eicosenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Pentadecanoyl-2-eicosenoyl-3-eicosadienoyl-glycerolHMDB
TAG(15:0/20:1/20:2)HMDB
TAG(15:0/20:1/20:2n6)HMDB
TAG(15:0/20:1/20:2W6)HMDB
TAG(55:3)HMDB
TG(15:0/20:1/20:2)HMDB
TG(15:0/20:1/20:2n6)HMDB
TG(15:0/20:1/20:2W6)HMDB
TG(55:3)HMDB
Tracylglycerol(15:0/20:1/20:2)HMDB
Tracylglycerol(15:0/20:1/20:2n6)HMDB
Tracylglycerol(15:0/20:1/20:2W6)HMDB
Tracylglycerol(55:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/20:1n9/20:2n6)HMDB
TG(15:0/20:1W9/20:2W6)HMDB
Tag(15:0/20:1(11Z)/20:2(11Z,14Z))HMDB
Tag(15:0/20:1n9/20:2n6)HMDB
Tag(15:0/20:1W9/20:2W6)HMDB
Triacylglycerol(15:0/20:1(11Z)/20:2(11Z,14Z))HMDB
Triacylglycerol(15:0/20:1/20:2)HMDB
Triacylglycerol(15:0/20:1n9/20:2n6)HMDB
Triacylglycerol(15:0/20:1W9/20:2W6)HMDB
Triacylglycerol(55:3)HMDB
TG(15:0/20:1(11Z)/20:2(11Z,14Z))HMDB
TG(15:0/20:1(11Z)/20:2n6)Lipid Annotator
Chemical FormulaC58H106O6
Average Molecular Weight899.48
Monoisotopic Molecular Weight898.798941133
IUPAC Name(2S)-2-[(11Z)-icos-11-enoyloxy]-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-2-[(11Z)-icos-11-enoyloxy]-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
InChI Identifier
InChI=1S/C58H106O6/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/h16,19,25-28,55H,4-15,17-18,20-24,29-54H2,1-3H3/b19-16-,27-25-,28-26-/t55-/m0/s1
InChI KeyHJFZDYGJDQBLQJ-DBVOMTASSA-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
logP20.95ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity276.85 m³·mol⁻¹ChemAxon
Polarizability119.7 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, Positivesplash10-014i-0000000009-af3a97d65dcb27c227c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-af3a97d65dcb27c227c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a57-0000094030-daac091b2358b2ce71a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0abl-0093011010-721acc2766955c374df0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059f-0095000000-0e5df234fba90cce3220View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2195000000-127b2ea6c46e16f1491fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3230031190-afa7136eb190343e5788View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9030011260-79345ffe0a515e4c5f69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3396031100-42ba64cb02b0fddc238aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-8747123c269bfc345b44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-8747123c269bfc345b44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0emo-0009099009-2751105f5f670d11e9e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0057054090-4f4d70beeb4575e8d9ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0049010000-a74b0bf5d9282748fb29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2069010000-44923646180c83842fe5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-7dbbe0456a0a24006098View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-7dbbe0456a0a24006098View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052p-0020094030-7911ed29bd0cf8516587View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-6e30fdda643f7d47393dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-6e30fdda643f7d47393dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000009-6e30fdda643f7d47393dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043295
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 Compound131754417
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available