Showing metabocard for TG(14:1(9Z)/18:3(9Z,12Z,15Z)/22:0)[iso6] (BMDB0063250)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:18:56 UTC
Update Date2020-06-04 20:28:54 UTC
BMDB IDBMDB0063250
Secondary Accession Numbers
  • BMDB63250
Metabolite Identification
Common NameTG(14:1(9Z)/18:3(9Z,12Z,15Z)/22:0)[iso6]
DescriptionTG(22:0/18:3(9Z,12Z,15Z)/14:1(9Z)), also known as tag(22:0/18:3/14:1) or tag(54:4), 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. Thus, TG(22:0/18:3(9Z,12Z,15Z)/14:1(9Z)) is considered to be a triradylglycerol lipid molecule. TG(22:0/18:3(9Z,12Z,15Z)/14:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-[(9Z,12Z,15Z)-Octadeca-9,12,15-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl docosanoic acidGenerator
Chemical FormulaC57H102O6
Average Molecular Weight883.437
Monoisotopic Molecular Weight882.767641004
IUPAC Name(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate
Traditional Name(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,30,54H,4-7,9-10,12-14,16,19,21-24,26-29,31-53H2,1-3H3/b11-8-,18-15-,20-17-,30-25-/t54-/m0/s1
InChI KeyQEYIHHBEALJAPR-QJGMYCCBSA-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
logP10.84ALOGPS
logP20.14ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity273.36 m³·mol⁻¹ChemAxon
Polarizability116.89 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, Positivesplash10-0ab9-0094015040-2c7c6bd91cb904f61c7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ck9-0094012110-ec312fdc05ed8ee913e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-008a-0192000310-bb5c6a077ae33d7070ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05dr-0096002010-f079e1e193c1f8f9b9e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0570-0097000000-127b1b1985e87fbca769View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-3094000000-a9f42d2b13e4df7cde42View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified85 +/- 4 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified102 +/- 7 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified496 +/- 6 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified3.3 +/- 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.