Showing metabocard for TG(16:0/16:0/22:4(7Z,10Z,13Z,16Z))[iso3] (BMDB0063385)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:20:55 UTC
Update Date2020-06-04 20:28:57 UTC
BMDB IDBMDB0063385
Secondary Accession Numbers
  • BMDB63385
Metabolite Identification
Common NameTG(16:0/16:0/22:4(7Z,10Z,13Z,16Z))[iso3]
DescriptionTG(16:0/16:0/22:4(7Z,10Z,13Z,16Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(16:0/16:0/22:4(7Z,10Z,13Z,16Z)) can be biosynthesized from DG(16:0/16:0/0:0) and adrenoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In cattle, TG(16:0/16:0/22:4(7Z,10Z,13Z,16Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-hexadecanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
1-Palmitoyl-2-palmitoyl-3-adrenoyl-glycerolHMDB
TAG(16:0/16:0/22:4)HMDB
TAG(54:4)HMDB
TG(16:0/16:0/22:4)HMDB
TG(54:4)HMDB
Tracylglycerol(16:0/16:0/22:4)HMDB
Tracylglycerol(54:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
Chemical FormulaC57H102O6
Average Molecular Weight883.437
Monoisotopic Molecular Weight882.767641004
IUPAC Name(2S)-2,3-bis(hexadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-2,3-bis(hexadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,33,35,54H,4-15,17-18,20-24,27,30-32,34,36-53H2,1-3H3/b19-16-,26-25-,29-28-,35-33-/t54-/m0/s1
InChI KeyMZUGAQXXWDXZIR-XDJJUZNHSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP10.83ALOGPS
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
Polarizability117.18 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, Positivesplash10-017r-0086039060-40787727ea29f01fd906View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ks-0095014220-ea2d1be7ceed855ec70eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-0394003520-a083ff1cee3dbc897d24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06sr-0098003020-9d3986100aab0b57e822View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bu9-0097001000-283a49fb77928c5224f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2095000000-ebb9ffb25800f212ed4bView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
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 Compound131755006
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.