Showing metabocard for TG(12:0/21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (BMDB0062953)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:14:26 UTC
Update Date2020-06-04 20:29:39 UTC
BMDB IDBMDB0062953
Secondary Accession Numbers
  • BMDB62953
Metabolite Identification
Common NameTG(12:0/21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]
DescriptionTG(12:0/21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[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(12:0/21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(12:0/21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC58H100O6
Average Molecular Weight893.432
Monoisotopic Molecular Weight892.75199094
IUPAC Name(2S)-3-(dodecanoyloxy)-2-(henicosanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-3-(dodecanoyloxy)-2-(henicosanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H100O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,29,31,34,36,42,45,55H,4-6,8-9,11-15,17-18,20-22,24,26-28,30,32-33,35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,25-23-,31-29-,36-34-,45-42-/t55-/m0/s1
InChI KeyJHHGYOALRGWULX-OEMXPNGESA-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
logP10.82ALOGPS
logP19.86ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity280.2 m³·mol⁻¹ChemAxon
Polarizability115.89 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, Positivesplash10-07ef-0339051040-08a2aa11a953ae367655View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ce9-0469020120-cf44f8097a66f8606c47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-0494000220-31d0206f851ecfb00afaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-057j-0609020010-cb2846ae6a8c3267ac4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057j-0719010000-377a28ed167e2b80bc1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056s-3629000000-42d84183fe46cbaac013View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified59 +/- 5 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified136 +/- 9 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified616 +/- 5 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified1.7 +/- 0.1 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB097732
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.