Showing metabocard for TG(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)/18:3(6Z,9Z,12Z)) (BMDB0106835)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:40:47 UTC
Update Date2020-04-22 20:04:01 UTC
BMDB IDBMDB0106835
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)/18:3(6Z,9Z,12Z))
DescriptionTG(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)/18:3(6Z,9Z,12Z)) 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)/22:2(13Z,16Z)/18:3(6Z,9Z,12Z)) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one 6Z,9Z,12Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
Tracylglycerol(18:3/22:2/18:3)HMDB
TriglycerideHMDB
Tracylglycerol(58:8)HMDB
TAG(58:8)HMDB
TAG(18:3/22:2/18:3)HMDB
1-g-Linolenoyl-2-docosadienoyl-3-g-linolenoyl-glycerolHMDB
TG(18:3/22:2/18:3)HMDB
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(13Z,16Z-docosadienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerolHMDB
TG(58:8)HMDB
TG(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)/18:3(6Z,9Z,12Z))Lipid Annotator
Chemical FormulaC61H102O6
Average Molecular Weight931.459
Monoisotopic Molecular Weight930.767640996
IUPAC Name1,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name1,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16-21,25-28,32-33,38-39,41-42,58H,4-15,22-24,29-31,34-37,40,43-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,32-26-,33-27-,41-38-,42-39-
InChI KeyPPXNWUBJCRRCOV-UDAZHEJDSA-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
logP10.62ALOGPS
logP20.47ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity296.23 m³·mol⁻¹ChemAxon
Polarizability118.98 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, Positivesplash10-0002-0000000009-35961a8f6af82a64dfa3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-35961a8f6af82a64dfa3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0000099007-b2d770b9f49bbbdde675View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-64e76da63519dacaf571View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-64e76da63519dacaf571View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-0040009004-3de0b15ef7df0713fe99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0123024039-65070ffcfd38951e9aa9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1109000040-13ccc2c99766dd383cdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0129001000-940df4650947a7da35d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0039006002-44ef9e18887406951350View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009001000-ecf33a908c78975bf1b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-2049001000-bd19fff4d0cdde7c70f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-205f71faed60a8ca4eedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-205f71faed60a8ca4eedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0011099007-1ef7af755797273668d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-c0cc6ba34b1184631b59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-c0cc6ba34b1184631b59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000009-c0cc6ba34b1184631b59View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053125
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 Compound131763775
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available