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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:16:52 UTC
Update Date2021-09-23 19:16:53 UTC
HMDB IDHMDB0302632
Secondary Accession NumbersNone
Metabolite Identification
Common NameEsterase
DescriptionEsterase belongs to alkaloids and derivatives class of compounds. Those are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic propertiesand is also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Esterase can be found in a number of food items such as fig, cabbage, wild leek, and white cabbage, which makes esterase a potential biomarker for the consumption of these food products. A wide range of different esterases exist that differ in their substrate specificity, their protein structure, and their biological function .
Structure
Thumb
SynonymsNot Available
Chemical FormulaC8H14BrNO2
Average Molecular Weight236.106
Monoisotopic Molecular Weight235.020791344
IUPAC Namemethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide
Traditional Namearecoline hydrobromide
CAS Registry NumberNot Available
SMILES
Br.COC(=O)C1=CCCN(C)C1
InChI Identifier
InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
InChI KeyAXOJRQLKMVSHHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Alkaloid or derivatives
  • Hydropyridine
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrobromide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.65ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.86 m³·mol⁻¹ChemAxon
Polarizability17.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+148.35132859911
AllCCS[M+H-H2O]+144.23532859911
AllCCS[M+Na]+153.28332859911
AllCCS[M+NH4]+152.1832859911
AllCCS[M-H]-147.13832859911
AllCCS[M+Na-2H]-149.29332859911
AllCCS[M+HCOO]-151.72732859911
DeepCCS[M+H]+140.49330932474
DeepCCS[M-H]-137.73130932474
DeepCCS[M-2H]-173.94930932474
DeepCCS[M+Na]+149.39430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 10V, Positive-QTOFsplash10-000i-0090000000-a3914ab3e6c9d223cb532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 20V, Positive-QTOFsplash10-000i-0090000000-a3914ab3e6c9d223cb532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 40V, Positive-QTOFsplash10-000i-0090000000-a3914ab3e6c9d223cb532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 10V, Negative-QTOFsplash10-001i-0090000000-2581aba854ff05ed80a32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 20V, Negative-QTOFsplash10-001i-0090000000-2581aba854ff05ed80a32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 40V, Negative-QTOFsplash10-001i-0090000000-2581aba854ff05ed80a32016-08-04Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005473
KNApSAcK IDNot Available
Chemspider ID8942
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9301
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available