Showing metabocard for TG(12:0/19:0/20:4(5Z,8Z,11Z,14Z))[iso6] (BMDB0062925)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:13:53 UTC
Update Date2020-06-04 20:15:05 UTC
BMDB IDBMDB0062925
Secondary Accession Numbers
  • BMDB62925
Metabolite Identification
Common NameTG(12:0/19:0/20:4(5Z,8Z,11Z,14Z))[iso6]
DescriptionTG(12:0/19:0/20:4(5Z,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(12:0/19:0/20:4(5Z,8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(12:0/19:0/20:4(5Z,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-(nonadecanoyloxy)propyl (5Z,8Z,14Z)-icosa-5,8,11,14-tetraenoic acidHMDB
Chemical FormulaC54H96O6
Average Molecular Weight841.356
Monoisotopic Molecular Weight840.720690811
IUPAC Name(2S)-3-(dodecanoyloxy)-2-(nonadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2S)-3-(dodecanoyloxy)-2-(nonadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h16,19,23,25,29-30,35,38,51H,4-15,17-18,20-22,24,26-28,31-34,36-37,39-50H2,1-3H3/b19-16-,25-23-,30-29-,38-35-/t51-/m0/s1
InChI KeyPRJVEYMTIMLMKT-ONASJJGOSA-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
logP10.79ALOGPS
logP18.81ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity259.56 m³·mol⁻¹ChemAxon
Polarizability110.3 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, Positivesplash10-0016-0391041040-a955c8d68a27a54a7d1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-0391021200-da2081fbe7c8e8e97b80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu9-0390000400-a213e1071fdffabee628View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f7t-0984030020-44de9d4cb9249ed3aef0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-0956010000-50c4569d47cc0c93a076View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k92-4794000000-b370528d4463e0ec2e5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-38b6ddd6ecc92962e447View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-38b6ddd6ecc92962e447View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0009099090-4b3863e81435583a535bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-2f81a00578abdfe467afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-2f81a00578abdfe467afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0010094030-7d9372ec3c43618dad1aView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified8.6 +/- 0.3 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified20 +/- 2 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified71 +/- 8 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.21 +/- 0.02 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0304674
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 Compound157010329
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.