Showing metabocard for TG(16:1(9Z)/16:1(9Z)/18:1(9Z)) (BMDB0096875)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-25 16:20:08 UTC
Update Date2020-05-21 16:27:42 UTC
BMDB IDBMDB0096875
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/16:1(9Z)/18:1(9Z))
DescriptionTG(16:1(9Z)/16:1(9Z)/18:1(9Z)) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(16:1(9Z)/16:1(9Z)/18:1(9Z)) is made up of one 9Z-hexadecenoyl(R1), one 9Z-hexadecenoyl(R2), and one 9Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Palmitoleoyl-2-palmitoleoyl-3-oleoyl-glycerolHMDB
TAG(16:1/16:1/18:1)HMDB
TAG(16:1n7/16:1n7/18:1n9)HMDB
TAG(16:1W7/16:1W7/18:1W9)HMDB
TAG(50:3)HMDB
TG(16:1/16:1/18:1)HMDB
TG(16:1n7/16:1n7/18:1n9)HMDB
TG(16:1W7/16:1W7/18:1W9)HMDB
TG(50:3)HMDB
Tracylglycerol(16:1/16:1/18:1)HMDB
Tracylglycerol(16:1n7/16:1n7/18:1n9)HMDB
Tracylglycerol(16:1W7/16:1W7/18:1W9)HMDB
Tracylglycerol(50:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z-Hexadecenoyl)-2-(9Z-hexadecenoyl)-3-(9Z-octadecenoyl)-glycerolHMDB
TG(16:1(9Z)/16:1(9Z)/18:1(9Z))Lipid Annotator
Chemical FormulaC53H96O6
Average Molecular Weight829.345
Monoisotopic Molecular Weight828.720690811
IUPAC Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
Traditional Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-26,50H,4-19,22,27-49H2,1-3H3/b23-20-,24-21-,26-25-/t50-/m0/s1
InChI KeyUFHNZOACKFBCOM-FJPVJUSQSA-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
StatusExpected but not 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
logP10.71ALOGPS
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
Polarizability108.49 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, Positivesplash10-004j-0000090030-f3687e254cbe530ccb8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w5i-0090010010-a53932ab5d0e8d4f5070View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w39-0090000000-c9d1b533acc0eb4cff46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uei-1090000000-8930caa28c50a4fe3e0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3130070590-a89b898be0ab03ec1d23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9120021410-86fa6d76ab0a1288198aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-4591010100-70fb6ea5890ef2297babView 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, Positivesplash10-0019-0090090090-a59ee41b15f97fbad2efView 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, 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, Positivesplash10-004j-0010090030-2c540cc93b0841c52aafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090050060-fe75769d56e24b564273View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003u-0091010000-f3d74f2b7f70bcff6c73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zir-1091000000-cfd1e3aa2239b12b1410View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005433
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023709
KNApSAcK IDNot Available
Chemspider ID7822970
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID4751
PubChem Compound25240357
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Diacylglycerol O-acyltransferase 1
General function:
Not Available
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:
DGAT1
Uniprot ID:
Q8MK44
Molecular weight:
55602.0
Reactions
DG(16:1(9Z)/16:1(9Z)/0:0) + Oleoyl-CoA → TG(16:1(9Z)/16:1(9Z)/18:1(9Z)) + Coenzyme Adetails