Showing metabocard for TG(15:0/22:1(13Z)/20:2n6) (BMDB0098124)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:03:42 UTC
Update Date2020-04-22 19:08:47 UTC
BMDB IDBMDB0098124
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/22:1(13Z)/20:2n6)
DescriptionTG(15:0/22:1(13Z)/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(15:0/22:1(13Z)/20:2n6) is made up of one pentadecanoyl(R1), one 13Z-docosenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(13Z-docosenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Pentadecanoyl-2-erucoyl-3-eicosadienoyl-glycerolHMDB
TAG(15:0/22:1/20:2)HMDB
TAG(15:0/22:1/20:2n6)HMDB
TAG(15:0/22:1/20:2W6)HMDB
TAG(57:3)HMDB
TG(15:0/22:1/20:2)HMDB
TG(15:0/22:1/20:2n6)HMDB
TG(15:0/22:1/20:2W6)HMDB
TG(57:3)HMDB
Tracylglycerol(15:0/22:1/20:2)HMDB
Tracylglycerol(15:0/22:1/20:2n6)HMDB
Tracylglycerol(15:0/22:1/20:2W6)HMDB
Tracylglycerol(57:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/22:1n9/20:2n6)HMDB
TG(15:0/22:1W9/20:2W6)HMDB
Tag(15:0/22:1(13Z)/20:2(11Z,14Z))HMDB
Tag(15:0/22:1n9/20:2n6)HMDB
Tag(15:0/22:1W9/20:2W6)HMDB
Triacylglycerol(15:0/22:1(13Z)/20:2(11Z,14Z))HMDB
Triacylglycerol(15:0/22:1/20:2)HMDB
Triacylglycerol(15:0/22:1n9/20:2n6)HMDB
Triacylglycerol(15:0/22:1W9/20:2W6)HMDB
Triacylglycerol(57:3)HMDB
TG(15:0/22:1(13Z)/20:2(11Z,14Z))HMDB
TG(15:0/22:1(13Z)/20:2n6)Lipid Annotator
Chemical FormulaC60H110O6
Average Molecular Weight927.534
Monoisotopic Molecular Weight926.830241262
IUPAC Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(pentadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate
Traditional Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(pentadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
InChI Identifier
InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,57H,4-16,18-19,21-24,29-56H2,1-3H3/b20-17-,27-25-,28-26-/t57-/m0/s1
InChI KeyQMZPCPGLPBIXLA-JTTJBIHXSA-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
logP21.84ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity286.05 m³·mol⁻¹ChemAxon
Polarizability124.01 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, Positivesplash10-0006-0000000009-c80e1b1d5299399421e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-c80e1b1d5299399421e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0000049003-60cbbb7dd366d0f60edcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052u-0095011001-ee058e0ac363887c17afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059f-0095001000-b90afdd136d1ba923b89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-3197000000-bbaf9d5d812ce38aab15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-b87e5e35509ff93b441dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-b87e5e35509ff93b441dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-b87e5e35509ff93b441dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0057026009-e5623c103f5884058600View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0049000000-e153a672d3c11a50e0ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-2049000000-4f6c0507f0cf720c60c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-25ce470103f7b6b5774eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-25ce470103f7b6b5774eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-0009099009-089ca0987c6ea1dd1f1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4324024139-3be5ab9595360106f30eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-9006001051-32c6d216f54423890be3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2419010010-3d10cc83ace94289d292View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-499958d627be3f47b75cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-499958d627be3f47b75cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0010049003-4641627210735b0e6904View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043353
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 Compound131754475
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available