Showing metabocard for TG(12:0/18:0/20:3(8Z,11Z,14Z))[iso6] (BMDB0062892)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:13:18 UTC
Update Date2020-06-04 20:31:03 UTC
BMDB IDBMDB0062892
Secondary Accession Numbers
  • BMDB62892
Metabolite Identification
Common NameTG(12:0/18:0/20:3(8Z,11Z,14Z))[iso6]
DescriptionTG(12:0/18:0/20:3(8Z,11Z,14Z))[iso6] 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. Thus, TG(12:0/18:0/20:3(8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(12:0/18:0/20:3(8Z,11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-3-(Dodecanoyloxy)-2-(octadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidGenerator
Chemical FormulaC53H96O6
Average Molecular Weight829.345
Monoisotopic Molecular Weight828.720690811
IUPAC Name(2S)-3-(dodecanoyloxy)-2-(octadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2S)-3-(dodecanoyloxy)-2-(octadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H96O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h16,19,23,25,28-29,50H,4-15,17-18,20-22,24,26-27,30-49H2,1-3H3/b19-16-,25-23-,29-28-/t50-/m0/s1
InChI KeyXGLSJRPIBRAFDY-LXQIPBIJSA-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
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP10.76ALOGPS
logP18.73ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity253.84 m³·mol⁻¹ChemAxon
Polarizability108.91 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, Positivesplash10-02ej-0391041040-910db038fc09dc725c16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ua-0391010200-07fe566bd8bc0b44b5e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-0390000300-acef811659e085c6759dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0541-0984030020-b8773c8a05a1ed1cb063View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5a-0956010000-a50626ab38a98e41e391View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5a-4794000000-86aac8c2d61d2aa49791View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified108 +/- 8 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified242 +/- 7 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified815 +/- 9 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified5.5 +/- 0.1 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.