Showing metabocard for TG(18:2(9Z,12Z)/14:0/18:2(9Z,12Z))[iso3] (BMDB0010470)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:07:25 UTC
Update Date2020-05-11 19:11:37 UTC
BMDB IDBMDB0010470
Secondary Accession Numbers
  • BMDB10470
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/14:0/18:2(9Z,12Z))[iso3]
DescriptionTG(18:2(9Z,12Z)/14:0/18:2(9Z,12Z)), also known as tag(18:2/14:0/18:2) or tag(50:4), 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)/14:0/18:2(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-myristoyl-3-linoleoyl-glycerolHMDB
TAG(18:2/14:0/18:2)HMDB
TAG(18:2n6/14:0/18:2n6)HMDB
TAG(18:2W6/14:0/18:2W6)HMDB
TAG(50:4)HMDB
TG(18:2/14:0/18:2)HMDB
TG(18:2n6/14:0/18:2n6)HMDB
TG(18:2W6/14:0/18:2W6)HMDB
TG(50:4)HMDB
Tracylglycerol(18:2/14:0/18:2)HMDB
Tracylglycerol(18:2n6/14:0/18:2n6)HMDB
Tracylglycerol(18:2W6/14:0/18:2W6)HMDB
Tracylglycerol(50:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z,12Z-Octadecadienoyl)-2-tetradecanoyl-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
TG(18:2(9Z,12Z)/14:0/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC53H94O6
Average Molecular Weight827.3099
Monoisotopic Molecular Weight826.70504074
IUPAC Name3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)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)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,50H,4-15,18,21-23,28-49H2,1-3H3/b19-16-,20-17-,26-24-,27-25-
InChI KeyJZVVUGYNBNZRQI-ZBTSZJFVSA-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
logP10.69ALOGPS
logP18.37ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity254.96 m³·mol⁻¹ChemAxon
Polarizability106.68 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, Positivesplash10-0006-0000000090-2329af1bdf7e46d3ad15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-2329af1bdf7e46d3ad15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000090030-93078dc3cb2c211554c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-9bf8c13e2f033a74a3c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-9bf8c13e2f033a74a3c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-9bf8c13e2f033a74a3c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-563f171268378ba9fa65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-563f171268378ba9fa65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0010090030-27f8f6ca62d0affd8a84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-7250061970-70f1cb3011c479f963e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7160111900-f5a72de79576e3a76734View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0290100100-1017a6980898ca4753ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0091070050-266780305477e3491f86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0lfr-0095010000-6ed8cd577aeacf526416View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pxr-2094010000-9d71e78a4df05d6515ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-ce2f187c72018b25aaf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-ce2f187c72018b25aaf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uei-0090099090-49f885b140e7be46ed6cView 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 IDHMDB0010470
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027621
KNApSAcK IDNot Available
Chemspider ID24768236
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480526
PDB IDNot Available
ChEBI ID88890
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 ]