Showing metabocard for TG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6) (BMDB0104049)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 05:57:38 UTC
Update Date2020-04-22 19:46:16 UTC
BMDB IDBMDB0104049
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6)
DescriptionTG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6) 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(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6) is made up of one 9Z-octadecenoyl(R1), one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R2), and one 8Z,11Z,14Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
1-Oleoyl-2-osbondoyl-3-homo-g-linolenoyl-glycerolHMDB
TAG(18:1/22:5/20:3)HMDB
TAG(18:1/22:5/20:3n6)HMDB
TAG(18:1/22:5/20:3W6)HMDB
TAG(60:9)HMDB
TG(18:1/22:5/20:3)HMDB
TG(18:1/22:5/20:3n6)HMDB
TG(18:1/22:5/20:3W6)HMDB
TG(60:9)HMDB
Tracylglycerol(18:1/22:5/20:3)HMDB
Tracylglycerol(18:1/22:5/20:3n6)HMDB
Tracylglycerol(18:1/22:5/20:3W6)HMDB
Tracylglycerol(60:9)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Oleoyl-2-osbondoyl-3-dihomo-gamma-linolenoyl-glycerolHMDB
TG(18:1n9/22:5n6/20:3n6)HMDB
TG(18:1W9/22:5W6/20:3W6)HMDB
Tag(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))HMDB
Tag(18:1n9/22:5n6/20:3n6)HMDB
Tag(18:1W9/22:5W6/20:3W6)HMDB
Triacylglycerol(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))HMDB
Triacylglycerol(18:1/22:5/20:3)HMDB
Triacylglycerol(18:1n9/22:5n6/20:3n6)HMDB
Triacylglycerol(18:1W9/22:5W6/20:3W6)HMDB
Triacylglycerol(60:9)HMDB
TG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))HMDB
TG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:3n6)Lipid Annotator
Chemical FormulaC63H104O6
Average Molecular Weight957.519
Monoisotopic Molecular Weight956.783291069
IUPAC Name(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-29,31,33-35,38-39,42,48,51,60H,4-15,18,21-24,30,32,36-37,40-41,43-47,49-50,52-59H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,33-31-,34-27-,38-35-,42-39-,51-48-/t60-/m0/s1
InChI KeyXGMRMYUHVURNEO-PIUMPBKRSA-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
logP10.58ALOGPS
logP21ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity306.55 m³·mol⁻¹ChemAxon
Polarizability121.24 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, Positivesplash10-00di-0000000009-bd2d64ce3a6bfb5694efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-bd2d64ce3a6bfb5694efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0000009002-d6b4bb4af87c9a115eb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bwi-0095002001-8193dd6b4dd8ba2e8409View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06sr-0096001000-77eb2bb42a0357ef6ca7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu9-3096000000-347dc2554964019ca26cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-7d850fcbdc4953a5563aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-7d850fcbdc4953a5563aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03f0-0004009004-55a1b5afc052196ce0fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5211005169-2bd37bde49dab0d0728eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3228001094-3686709da7342bbd8c6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-0137001090-7f2f34e91e665d062649View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-31e51af8ffb86743eda6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-31e51af8ffb86743eda6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0010009002-d64bc77b3d285ba94f88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-9f799c5d08d4aefb4832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-9f799c5d08d4aefb4832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-9f799c5d08d4aefb4832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0029005004-e39282d09b723785fa0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00r2-0019000000-169cce79229f06e0902cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2029000000-90821828aaaf3a69ee83View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050149
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 Compound131760904
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available