Showing metabocard for TG(17:0/18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6] (BMDB0063528)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:23:16 UTC
Update Date2020-06-04 20:31:51 UTC
BMDB IDBMDB0063528
Secondary Accession Numbers
  • BMDB63528
Metabolite Identification
Common NameTG(17:0/18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
DescriptionTG(17:0/18:4(6Z,9Z,12Z,15Z)/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(17:0/18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(17:0/18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC58H96O6
Average Molecular Weight889.4
Monoisotopic Molecular Weight888.720690811
IUPAC Name(2S)-3-(heptadecanoyloxy)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2S)-3-(heptadecanoyloxy)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCC\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/c1-4-7-10-13-16-19-22-25-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28,30-31,33,37,39-40,42,55H,4-7,9-10,12-15,18,21-24,27,29,32,34-36,38,41,43-54H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,30-26-,33-31-,40-37-,42-39-/t55-/m0/s1
InChI KeyOOKGPTVMPAIFEM-KEBIZTTKSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP10.47ALOGPS
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
Polarizability112.78 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, Positivesplash10-000i-0092013030-22203113e8ed9c675f43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9i-0092002010-1b0be71918e9ef397e43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdu-0092001210-353a25e29827b2d23ee7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uy0-0092001010-14c262c1213a5b996611View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-0094000000-078dbfd24226174ea352View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-1029-2092000000-93d2956f9870dbc58f15View in MoNA
Biological Properties
Cellular LocationsNot Available
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 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.