Showing metabocard for TG(22:1(13Z)/15:0/20:2n6) (BMDB0105260)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:40:17 UTC
Update Date2020-04-22 19:53:58 UTC
BMDB IDBMDB0105260
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/15:0/20:2n6)
DescriptionTG(22:1(13Z)/15:0/20:2n6) 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(22:1(13Z)/15:0/20:2n6) is made up of one 13Z-docosenoyl(R1), one pentadecanoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-pentadecanoyl-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Erucoyl-2-pentadecanoyl-3-eicosadienoyl-glycerolHMDB
TAG(22:1/15:0/20:2)HMDB
TAG(22:1/15:0/20:2n6)HMDB
TAG(22:1/15:0/20:2W6)HMDB
TAG(57:3)HMDB
TG(22:1/15:0/20:2)HMDB
TG(22:1/15:0/20:2n6)HMDB
TG(22:1/15:0/20:2W6)HMDB
TG(57:3)HMDB
Tracylglycerol(22:1/15:0/20:2)HMDB
Tracylglycerol(22:1/15:0/20:2n6)HMDB
Tracylglycerol(22:1/15:0/20:2W6)HMDB
Tracylglycerol(57:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1n9/15:0/20:2n6)HMDB
TG(22:1W9/15:0/20:2W6)HMDB
Tag(22:1(13Z)/15:0/20:2(11Z,14Z))HMDB
Tag(22:1n9/15:0/20:2n6)HMDB
Tag(22:1W9/15:0/20:2W6)HMDB
Triacylglycerol(22:1(13Z)/15:0/20:2(11Z,14Z))HMDB
Triacylglycerol(22:1/15:0/20:2)HMDB
Triacylglycerol(22:1n9/15:0/20:2n6)HMDB
Triacylglycerol(22:1W9/15:0/20:2W6)HMDB
Triacylglycerol(57:3)HMDB
TG(22:1(13Z)/15:0/20:2(11Z,14Z))HMDB
TG(22:1(13Z)/15:0/20:2n6)Lipid Annotator
Chemical FormulaC60H110O6
Average Molecular Weight927.534
Monoisotopic Molecular Weight926.830241262
IUPAC Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate
Traditional Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,57H,4-16,18-19,21-24,29-56H2,1-3H3/b20-17-,27-25-,28-26-/t57-/m1/s1
InChI KeyPYHWTCSQKVRXCI-BPUMPKAGSA-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
Polarizability123.91 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-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, Negativesplash10-052r-0059001001-1c87b2fe879855b9dde5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0049000000-0ae6ce6f186262019db1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-3089000000-c4eef564e8be5ea3c493View 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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5741024319-c76be95e554d4c6d6f3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ia-9141001521-2a3404a8871018879fbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-3395000300-101e3be4936c8e8fcc20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0059024108-fd918183743cbed0ddcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0098000000-2ae789b8566c7ec00229View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-2059000000-e7ca6cbd70e1605898f7View 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, 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
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051429
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 Compound131762160
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available