Showing metabocard for S-Phenylmercapturic acid (BMDB0096155)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:06 UTC
Update Date2020-04-22 18:56:24 UTC
BMDB IDBMDB0096155
Secondary Accession Numbers
  • BMDB96155
Metabolite Identification
Common NameS-Phenylmercapturic acid
DescriptionS-Phenylmercapturic acid, also known as S-phenylmercaptate, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on S-Phenylmercapturic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
S-PhenylmercaptateGenerator
S-Phenylmercaptic acidGenerator
S-Phenyl-N-acetylcysteineMeSH, HMDB
S-Phenyl-N-acetylcysteine, (DL)-isomerMeSH, HMDB
Phenylmercapturic acidMeSH, HMDB
2-acetamido-3-Phenylthiopropanoic acidMeSH, HMDB
2-[(1-Hydroxyethylidene)amino]-3-(phenylsulfanyl)propanoateGenerator, HMDB
2-[(1-Hydroxyethylidene)amino]-3-(phenylsulphanyl)propanoateGenerator, HMDB
2-[(1-Hydroxyethylidene)amino]-3-(phenylsulphanyl)propanoic acidGenerator, HMDB
S-Phenylmercapturic acidMeSH
Chemical FormulaC11H13NO3S
Average Molecular Weight239.291
Monoisotopic Molecular Weight239.061613977
IUPAC Name2-[(1-hydroxyethylidene)amino]-3-(phenylsulfanyl)propanoic acid
Traditional Name2-[(1-hydroxyethylidene)amino]-3-(phenylsulfanyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)=NC(CSC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
InChI KeyCICOZWHZVMOPJS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • Aryl thioether
  • Thiophenol ether
  • Alkylarylthioether
  • Monocyclic benzene moiety
  • Benzenoid
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP1.51ALOGPS
logP1.87ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)1.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.77 m³·mol⁻¹ChemAxon
Polarizability24.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9810000000-ed7dc9c7543668c35682View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-02p3-9333000000-97be0730bd885288c58cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0980000000-b921bf6a20ea43c582daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ikd-0910000000-6c9f36e99b97449968b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02hi-9700000000-bfa9760500e81217cac2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0790000000-fbc303613619be6d0b18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-bb17ac9a6848d4ff050cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8900000000-3677213c11e55480ecbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0950000000-73936d02c6fc457f888bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-2cf91ee3bc41503759f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06vi-5900000000-7ab6fd1ccd14bac03f95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3900000000-c7e4ebb011fab224d5aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-9604afb1cae23bc5502cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2900000000-fd1806c53455483908e9View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0256440
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111689
KNApSAcK IDNot Available
Chemspider ID86220
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95526
PDB IDNot Available
ChEBI ID157784
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available