Showing metabocard for TG(15:0/20:3(5Z,8Z,11Z)/22:1(13Z)) (BMDB0098095)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:01:24 UTC
Update Date2020-05-20 22:34:48 UTC
BMDB IDBMDB0098095
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/20:3(5Z,8Z,11Z)/22:1(13Z))
DescriptionTG(15:0/20:3(5Z,8Z,11Z)/22:1(13Z)) 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(15:0/20:3(5Z,8Z,11Z)/22:1(13Z)) is made up of one pentadecanoyl(R1), one 5Z,8Z,11Z-eicosatrienoyl(R2), and one 13Z-docosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-3-(13Z-docosenoyl)-glycerolHMDB
1-Pentadecanoyl-2-meadoyl-3-erucoyl-glycerolHMDB
TAG(15:0/20:3/22:1)HMDB
TAG(57:4)HMDB
TG(15:0/20:3/22:1)HMDB
TG(57:4)HMDB
Tracylglycerol(15:0/20:3/22:1)HMDB
Tracylglycerol(57:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/20:3(5Z,8Z,11Z)/22:1(13Z))Lipid Annotator
Chemical FormulaC60H108O6
Average Molecular Weight925.518
Monoisotopic Molecular Weight924.814591198
IUPAC Name(2S)-2-[(8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate
Traditional Name(2S)-2-[(8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC
InChI Identifier
InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,34,36,42,45,57H,4-24,29-33,35,37-41,43-44,46-56H2,1-3H3/b27-25-,28-26-,36-34-,45-42-/t57-/m0/s1
InChI KeyBCXLFBRHHDNPAA-DYZAWLEYSA-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
logP10.86ALOGPS
logP21.48ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity287.17 m³·mol⁻¹ChemAxon
Polarizability123.3 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, Positivesplash10-0006-0000000009-1da4eef8baf3f0db704fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-1da4eef8baf3f0db704fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-018r-0000049003-25a232ca71321236d743View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00y3-0089003002-6e8c44a35f28cdd57b0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-0098001000-720089173879326c1523View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-3197000000-4cbf0ac7f791b18a32faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-f64ee0bc1b8e41506876View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-f64ee0bc1b8e41506876View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-f64ee0bc1b8e41506876View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-86eb9ae4261082c5c659View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-86eb9ae4261082c5c659View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nr-0010049003-29b6bac829f79f1fbcd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0057017009-413bf203aac7746aacdfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0040-0069000000-86407cad2364df37fbd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-2069000000-72365a3837f58e15b7deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-e44212892014ed34493aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-e44212892014ed34493aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fk-0004009004-dc938d3a788a889ca261View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4120012129-68d5b5c22f52d69b9f70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-8082003292-cf01b2a96341ac235459View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0495001120-d29cbcccf6404926e097View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043320
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 Compound131754442
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available