Showing metabocard for TG(16:0/16:1(9Z)/16:1(9Z)) (BMDB0096824)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-25 16:15:51 UTC
Update Date2020-05-21 16:27:37 UTC
BMDB IDBMDB0096824
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/16:1(9Z)/16:1(9Z))
DescriptionTG(16:0/16:1(9Z)/16:1(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(16:0/16:1(9Z)/16:1(9Z)) is made up of one hexadecanoyl(R1), one 9Z-hexadecenoyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Palmitoyl-2-palmitoleoyl-3-palmitoleoyl-glycerolHMDB
TAG(16:0/16:1/16:1)HMDB
TAG(16:0/16:1n7/16:1n7)HMDB
TAG(16:0/16:1W7/16:1W7)HMDB
TAG(48:2)HMDB
TG(16:0/16:1/16:1)HMDB
TG(16:0/16:1n7/16:1n7)HMDB
TG(16:0/16:1W7/16:1W7)HMDB
TG(48:2)HMDB
Tracylglycerol(16:0/16:1/16:1)HMDB
Tracylglycerol(16:0/16:1n7/16:1n7)HMDB
Tracylglycerol(16:0/16:1W7/16:1W7)HMDB
Tracylglycerol(48:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Hexadecanoyl-2-(9Z-hexadecenoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
TG(16:0/16:1(9Z)/16:1(9Z))Lipid Annotator
Chemical FormulaC51H94O6
Average Molecular Weight803.307
Monoisotopic Molecular Weight802.705040747
IUPAC Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate
Traditional Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/b22-19-,24-21-/t48-/m1/s1
InChI KeyRUOVJPPUXXFZPC-JMWCFZJPSA-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
logP10.67ALOGPS
logP18.2ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity243.52 m³·mol⁻¹ChemAxon
Polarizability105.71 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, Positivesplash10-00di-0000000090-1a2c7f604b4e2f3779beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-1a2c7f604b4e2f3779beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000090030-1acf30f028bb6e76574cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-9450e85f6fd08a5bddb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-9450e85f6fd08a5bddb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0010090030-580b842d73da68beac58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-13192ff05e7cb7e0e213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-13192ff05e7cb7e0e213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-13192ff05e7cb7e0e213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-d007c816adbfb2fac0c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-d007c816adbfb2fac0c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114i-0040090040-643682354dc838c011fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udj-4140072690-2b3c64fe4892eec2605cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9060033600-3af93d2c2b678e7ec56cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-2090001000-939b7976d16a189f0967View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfs-0090070050-5279ba9599bab3301e11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0563-0090010000-4854bb820d136420796eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-1090010000-886fef1ba725796c5099View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005376
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023655
KNApSAcK IDNot Available
Chemspider ID7822937
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID4717
PubChem Compound9543987
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(16:0/16:1(9Z)/0:0) + Palmitoleyl CoA → TG(16:0/16:1(9Z)/16:1(9Z)) + Coenzyme Adetails