Showing metabocard for TG(16:1(9Z)/16:1(9Z)/18:0) (BMDB0096873)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-25 16:19:59 UTC
Update Date2020-05-21 16:27:42 UTC
BMDB IDBMDB0096873
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/16:1(9Z)/18:0)
DescriptionTG(16:1(9Z)/16:1(9Z)/18:0) 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)/18:0) is made up of one 9Z-hexadecenoyl(R1), one 9Z-hexadecenoyl(R2), and one octadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Palmitoleoyl-2-palmitoleoyl-3-stearoyl-glycerolHMDB
TAG(16:1/16:1/18:0)HMDB
TAG(16:1n7/16:1n7/18:0)HMDB
TAG(16:1W7/16:1W7/18:0)HMDB
TAG(50:2)HMDB
TG(16:1/16:1/18:0)HMDB
TG(16:1n7/16:1n7/18:0)HMDB
TG(16:1W7/16:1W7/18:0)HMDB
TG(50:2)HMDB
Tracylglycerol(16:1/16:1/18:0)HMDB
Tracylglycerol(16:1n7/16:1n7/18:0)HMDB
Tracylglycerol(16:1W7/16:1W7/18:0)HMDB
Tracylglycerol(50:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z-Hexadecenoyl)-2-(9Z-hexadecenoyl)-3-octadecanoyl-glycerolHMDB
TG(16:1(9Z)/16:1(9Z)/18:0)Lipid Annotator
Chemical FormulaC53H98O6
Average Molecular Weight831.361
Monoisotopic Molecular Weight830.736340876
IUPAC Name(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate
Traditional Name(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C53H98O6/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/h20-21,23-24,50H,4-19,22,25-49H2,1-3H3/b23-20-,24-21-/t50-/m0/s1
InChI KeyQEZWFCZNHWUARW-COINXZMHSA-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
logP10.72ALOGPS
logP19.09ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity252.73 m³·mol⁻¹ChemAxon
Polarizability110.33 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, Positivesplash10-0002-0000000090-93c3165e66d5b5243c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-93c3165e66d5b5243c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0000090030-3f459e9a6c8373be2206View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0v10-0090020010-7a2af5f3a3422b02eef5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uyr-0090000000-fbd139163fb8e10be22dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uei-1090000000-8f571f80ee3de8ca86e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-e912eed63cc2639af7e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-e912eed63cc2639af7e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0010090030-7ee831c808f732b5e3a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-eaf1283b223bf1dc361cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-eaf1283b223bf1dc361cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xt0-0040090040-600a9ad771ad3bb15babView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090070070-395d6f35227e2f52674eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0092010000-201dd6e8901d522225b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kcr-1091000000-0499cc0f943b61ed0672View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000090-b9fd22a0b4e270d0d856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3320070490-47866fa07326ecf88b4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9430030610-40db40c123f8e00c4470View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059l-2390010000-b3a67a8c6d32d37a6568View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005430
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023706
KNApSAcK IDNot Available
Chemspider ID7822960
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID4741
PubChem Compound9544010
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) + Stearoyl-CoA → TG(16:1(9Z)/16:1(9Z)/18:0) + Coenzyme Adetails