Showing metabocard for TG(14:0/16:0/20:3(8Z,11Z,14Z))[iso6] (BMDB0063082)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:16:27 UTC
Update Date2020-06-04 20:31:06 UTC
BMDB IDBMDB0063082
Secondary Accession Numbers
  • BMDB63082
Metabolite Identification
Common NameTG(14:0/16:0/20:3(8Z,11Z,14Z))[iso6]
DescriptionTG(14:0/16:0/20:3(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(14:0/16:0/20:3(8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/16:0/20:3(8Z,11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-palmitoyl-3-homo-g-linolenoyl-glycerolHMDB
1-Tetradecanoyl-2-hexadecanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
TAG(14:0/16:0/20:3)HMDB
TAG(14:0/16:0/20:3n6)HMDB
TAG(14:0/16:0/20:3W6)HMDB
TAG(50:3)HMDB
TG(14:0/16:0/20:3)HMDB
TG(14:0/16:0/20:3W6)HMDB
TG(50:3)HMDB
Tracylglycerol(14:0/16:0/20:3)HMDB
Tracylglycerol(14:0/16:0/20:3n6)HMDB
Tracylglycerol(14:0/16:0/20:3W6)HMDB
Tracylglycerol(50:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Myristoyl-2-palmitoyl-3-dihomo-gamma-linolenoyl-glycerolHMDB
Tag(14:0/16:0/20:3(8Z,11Z,14Z))HMDB
Triacylglycerol(14:0/16:0/20:3(8Z,11Z,14Z))HMDB
Triacylglycerol(14:0/16:0/20:3)HMDB
Triacylglycerol(14:0/16:0/20:3n6)HMDB
Triacylglycerol(14:0/16:0/20:3W6)HMDB
Triacylglycerol(50:3)HMDB
TG(14:0/16:0/20:3(8Z,11Z,14Z))HMDB
TG(14:0/16:0/20:3n6)SMPDB
Chemical FormulaC53H96O6
Average Molecular Weight829.345
Monoisotopic Molecular Weight828.720690811
IUPAC Name(2S)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2S)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h16,19,24-25,27,29,50H,4-15,17-18,20-23,26,28,30-49H2,1-3H3/b19-16-,25-24-,29-27-/t50-/m0/s1
InChI KeyFENAYUACXGWLFP-KOTGQKDPSA-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
logP10.74ALOGPS
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
Polarizability108.85 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, Positivesplash10-0002-0000000090-d43e4fd58788cb64d26eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-d43e4fd58788cb64d26eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-0000094030-1921e86cd02dd6de43a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0092020010-47b9a60801ca3e8f6f25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0093010000-255f636f3229eee3131cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2092000000-e4f4c3a654a8d12f743bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-57a17518a8972ac03b0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-57a17518a8972ac03b0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dn0-0009099090-22e9e3f0273f5cde1a40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-7ddc2b3b66076b2f6992View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-7ddc2b3b66076b2f6992View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-7ddc2b3b66076b2f6992View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0091060050-4f15c9af52344889bdbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0092000000-3b3f80635e0423055c5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2095000000-11ea73a6b4c9b740b09dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-a0e1c49d9b77edb8c776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-a0e1c49d9b77edb8c776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-0020094030-314dd5f71764e4811783View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6450050390-922963eab15911dfc1ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9361001720-8fd1ad40416271858608View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1292001100-b6f77e1d5e7509ee1b00View 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 IDHMDB0042139
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 Compound131753283
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.