Showing metabocard for TG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z))[iso3] (BMDB0010479)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:07:36 UTC
Update Date2020-05-11 19:11:38 UTC
BMDB IDBMDB0010479
Secondary Accession Numbers
  • BMDB10479
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z))[iso3]
DescriptionTG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z)), also known as tag(18:2/18:1/18:2) or 1-linoleoyl-2-vaccenoyl-3-linoleoyl-glycerol, 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. TG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Linoleoyl-2-vaccenoyl-3-linoleoyl-glycerolHMDB
TAG(18:2/18:1/18:2)HMDB
TAG(18:2n6/18:1n7/18:2n6)HMDB
TAG(18:2W6/18:1W7/18:2W6)HMDB
TAG(54:5)HMDB
TG(18:2/18:1/18:2)HMDB
TG(18:2n6/18:1n7/18:2n6)HMDB
TG(18:2W6/18:1W7/18:2W6)HMDB
TG(54:5)HMDB
Tracylglycerol(18:2/18:1/18:2)HMDB
Tracylglycerol(18:2n6/18:1n7/18:2n6)HMDB
Tracylglycerol(18:2W6/18:1W7/18:2W6)HMDB
Tracylglycerol(54:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z,12Z-Octadecadienoyl)-2-(11Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
TG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC57H100O6
Average Molecular Weight881.4003
Monoisotopic Molecular Weight880.751990932
IUPAC Name2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-26,28-29,54H,4-15,18,22-23,27,30-53H2,1-3H3/b19-16-,20-17-,24-21-,28-25-,29-26-
InChI KeyYJBUODNAHDVYLJ-LNZLXKATSA-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
  • Octadecanoid
  • 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
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.73ALOGPS
logP19.78ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity274.48 m³·mol⁻¹ChemAxon
Polarizability114.44 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, Positivesplash10-0002-0000000090-9db9af1b2aed84ebe94dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-9db9af1b2aed84ebe94dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0000099070-aedb15ebc627062e39c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-b4dbb72e481480e64ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-b4dbb72e481480e64ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0030099070-03ea44e9fe93a935db58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-598f2b31b774a5935ca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-598f2b31b774a5935ca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000009-598f2b31b774a5935ca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4250033790-d2d850f43f58de9a5076View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9070002820-58ba34bbf83ea5b0fa34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1191002200-cc7b38a60fd23029bda8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0076075090-2a67bd3eba95fc309f42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0019010000-1e00d8bbcd4356d2354bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3069011000-6d26f0e9b73ab318153fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-1b2b1dfad3b8fbc5fac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-1b2b1dfad3b8fbc5fac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-0040009040-541b23361a6a03ed7dfeView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0010479
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027630
KNApSAcK IDNot Available
Chemspider ID24768245
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480535
PDB IDNot Available
ChEBI ID88899
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]