Showing metabocard for TG(18:3(6Z,9Z,12Z)/18:1(9Z)/20:3n6) (BMDB0106706)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:31:15 UTC
Update Date2020-04-22 20:03:12 UTC
BMDB IDBMDB0106706
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/18:1(9Z)/20:3n6)
DescriptionTG(18:3(6Z,9Z,12Z)/18:1(9Z)/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(18:3(6Z,9Z,12Z)/18:1(9Z)/20:3n6) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 9Z-octadecenoyl(R2), and one 8Z,11Z,14Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(9Z-octadecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
1-g-Linolenoyl-2-oleoyl-3-homo-g-linolenoyl-glycerolHMDB
TAG(18:3/18:1/20:3)HMDB
TAG(18:3/18:1/20:3n6)HMDB
TAG(18:3/18:1/20:3W6)HMDB
TAG(56:7)HMDB
TG(18:3/18:1/20:3)HMDB
TG(18:3/18:1/20:3n6)HMDB
TG(18:3/18:1/20:3W6)HMDB
TG(56:7)HMDB
Tracylglycerol(18:3/18:1/20:3)HMDB
Tracylglycerol(18:3/18:1/20:3n6)HMDB
Tracylglycerol(18:3/18:1/20:3W6)HMDB
Tracylglycerol(56:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-gamma-Linolenoyl-2-oleoyl-3-dihomo-gamma-linolenoyl-glycerolHMDB
TG(18:3n6/18:1n9/20:3n6)HMDB
TG(18:3W6/18:1W9/20:3W6)HMDB
Tag(18:3(6Z,9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))HMDB
Tag(18:3n6/18:1n9/20:3n6)HMDB
Tag(18:3W6/18:1W9/20:3W6)HMDB
Triacylglycerol(18:3(6Z,9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))HMDB
Triacylglycerol(18:3/18:1/20:3)HMDB
Triacylglycerol(18:3n6/18:1n9/20:3n6)HMDB
Triacylglycerol(18:3W6/18:1W9/20:3W6)HMDB
Triacylglycerol(56:7)HMDB
TG(18:3(6Z,9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))HMDB
TG(18:3(6Z,9Z,12Z)/18:1(9Z)/20:3n6)Lipid Annotator
Chemical FormulaC59H100O6
Average Molecular Weight905.443
Monoisotopic Molecular Weight904.75199094
IUPAC Name(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30-32,34,36,39,56H,4-15,18,21-24,29,33,35,37-38,40-55H2,1-3H3/b19-16-,20-17-,28-25-,30-26-,31-27-,34-32-,39-36-/t56-/m0/s1
InChI KeyNLJDTRVIZAMMGI-QENLDDIOSA-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
logP10.66ALOGPS
logP19.95ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity285.91 m³·mol⁻¹ChemAxon
Polarizability115.87 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, Positivesplash10-00di-0000000009-4cf8f8fed6d82cdab30cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-4cf8f8fed6d82cdab30cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i1-0000049003-59dab39de2c8aa76331aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0092002001-ffc952562bf19b4012a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0094001000-063a9657f2682e01f4efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2092000000-28a487a19b394a8abf35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-1d3d924d4bcfab4198beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-1d3d924d4bcfab4198beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xw0-0040009004-3943905788e9a6d4e14aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fba-0029023002-af06414f425879171d0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aos-0009000000-72cfb878c6b7bef6e5a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2039000000-c8afda0f503f309a3f67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-5272025598-43d29f6fd4a32e6f0006View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9270000330-eef425422a0c5b1314d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1392001110-ea5958624e176bbcceb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-c5425578b3eacdd37b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-c5425578b3eacdd37b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i1-0020049003-d55d052ae6198af0e4daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052987
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 Compound131763638
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available