Showing metabocard for TG(20:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)) (BMDB0107338)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:18:53 UTC
Update Date2020-04-22 20:07:12 UTC
BMDB IDBMDB0107338
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))
DescriptionTG(20:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)) 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(20:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)) is made up of one 11Z,14Z-eicosadienoyl(R1), one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R2), and one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerolHMDB
1-Eicosadienoyl-2-docosahexaenoyl-3-arachidonoyl-glycerolHMDB
TAG(20:2/22:6/20:4)HMDB
TAG(20:2n6/22:6/20:4)HMDB
TAG(20:2W6/22:6/20:4)HMDB
TAG(62:12)HMDB
TG(20:2/22:6/20:4)HMDB
TG(20:2n6/22:6/20:4)HMDB
TG(20:2W6/22:6/20:4)HMDB
TG(62:12)HMDB
Tracylglycerol(20:2/22:6/20:4)HMDB
Tracylglycerol(20:2n6/22:6/20:4)HMDB
Tracylglycerol(20:2W6/22:6/20:4)HMDB
Tracylglycerol(62:12)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/22:6n3/20:4n6)HMDB
TG(20:2W6/22:6W3/20:4W6)HMDB
Tag(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))HMDB
Tag(20:2n6/22:6n3/20:4n6)HMDB
Tag(20:2W6/22:6W3/20:4W6)HMDB
Triacylglycerol(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))HMDB
Triacylglycerol(20:2/22:6/20:4)HMDB
Triacylglycerol(20:2n6/22:6n3/20:4n6)HMDB
Triacylglycerol(20:2W6/22:6W3/20:4W6)HMDB
Triacylglycerol(62:12)HMDB
TG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))HMDB
TG(20:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))Lipid Annotator
Chemical FormulaC65H102O6
Average Molecular Weight979.525
Monoisotopic Molecular Weight978.767641004
IUPAC Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\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/C\C=C/CC
InChI Identifier
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h7,10,16-21,25-30,32,35-36,39,41,44-45,48,50,53,62H,4-6,8-9,11-15,22-24,31,33-34,37-38,40,42-43,46-47,49,51-52,54-61H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,44-41-,48-45-,53-50-/t62-/m1/s1
InChI KeyRJFWEPAZVRIOOH-BSADJIHGSA-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
logP9.98ALOGPS
logP20.81ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity319.1 m³·mol⁻¹ChemAxon
Polarizability123.93 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, Positivesplash10-0002-0000000009-033395eed3f188c900e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-033395eed3f188c900e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi0-0000009002-742b33c48f4dc1f647eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0570-0049003002-bfed7cb69e0eaf0a6b13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0049001000-49db37e317c4d94d5899View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-2039000000-af8c6c50d851ec8dee3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-8aef3c0a26824fe1fbb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-8aef3c0a26824fe1fbb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dn0-0004009004-fc05c8290c38689795dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-2446bcfde5165e5677a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-2446bcfde5165e5677a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi0-0010009002-3247b972a848e2cdfd9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3112005059-fd8be55ee18a4727fee1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xs-0023000092-fbd31bb919a370a5db33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xu-0162003093-aa634c2ff3b9225d8b11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05r0-0009004003-0e5fcffd0e5cee18de8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0009001000-14a24e636d136229c685View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-2029000000-b015967a13c16231d335View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-469a276589e20bbacd91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-469a276589e20bbacd91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-469a276589e20bbacd91View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053630
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 Compound131764270
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available