Showing metabocard for TG(15:0/18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))[iso6] (BMDB0063363)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:20:35 UTC
Update Date2020-06-04 20:31:49 UTC
BMDB IDBMDB0063363
Secondary Accession Numbers
  • BMDB63363
Metabolite Identification
Common NameTG(15:0/18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))[iso6]
DescriptionTG(15:0/18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))[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(15:0/18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
1-Pentadecanoyl-2-stearidonoyl-3-adrenoyl-glycerolHMDB
TAG(15:0/18:4/22:4)HMDB
TAG(55:8)HMDB
TG(15:0/18:4/22:4)HMDB
TG(55:8)HMDB
Tracylglycerol(15:0/18:4/22:4)HMDB
Tracylglycerol(55:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC58H96O6
Average Molecular Weight889.4
Monoisotopic Molecular Weight888.720690811
IUPAC Name(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C58H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-31,33,36-37,40,55H,4-7,9-10,12-15,18,21-24,28,32,34-35,38-39,41-54H2,1-3H3/b11-8-,19-16-,20-17-,27-25-,30-29-,31-26-,36-33-,40-37-/t55-/m0/s1
InChI KeyQCBQGJYOLYSRFB-NSNRQTMLSA-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
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
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
logP10.41ALOGPS
logP19.14ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity282.43 m³·mol⁻¹ChemAxon
Polarizability114.89 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, Positivesplash10-0a4i-0000000009-e7a64ee06e05f25fba9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-e7a64ee06e05f25fba9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-0000049030-4cd61ee26b8845676b72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03nc-0096002010-1701f877a0cbc91b870dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01x3-0097000000-1f525b83e4039e099f1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-3094000000-53340861471c761adb38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-7bc9dc57789091743e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-7bc9dc57789091743e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-7bc9dc57789091743e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-26c6253bdd59fd72650fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-26c6253bdd59fd72650fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-0010049030-f2591d14078a99a93ec6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-0095033050-4c179b14caed3b003de4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi0-0089000000-2bd209a2d994187d1fedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ae9-4089000000-b527f50caf69e7e6bca1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-5210012390-ab3b209f7e8c0ad0c15dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-5243002490-b6f6bb4687896b839a81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac1-1398011080-b00a00f0ba2808a5bf33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-ce7417ec841b1d93686aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-ce7417ec841b1d93686aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vik-0004009040-8562939835ce5ebc7dceView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified87 +/- 30 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified286 +/- 16 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified1054 +/- 65 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified1.5 +/- 0.1 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0043676
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 Compound131754796
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.