L-Homocysteine sulfonic acid (CHEM035386)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:43:17 UTC
Update Date2016-11-09 01:21:18 UTC
Accession NumberCHEM035386
Identification
Common NameL-Homocysteine sulfonic acid
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
L-Homocysteine sulfonateGenerator
L-Homocysteine sulphonateGenerator
L-Homocysteine sulphonic acidGenerator
(S)-3-amino-3-Carboxy-1-propanesulfonate L-homocysteine (ester)HMDB
(1R)-1-Amino-3-sulfanylpropane-1-sulfonateGenerator, HMDB
(1R)-1-Amino-3-sulphanylpropane-1-sulphonateGenerator, HMDB
(1R)-1-Amino-3-sulphanylpropane-1-sulphonic acidGenerator, HMDB
Chemical FormulaC3H9NO3S2
Average Molecular Mass171.238 g/mol
Monoisotopic Mass171.002 g/mol
CAS Registry Number59729-28-1
IUPAC Name(1R)-1-amino-3-sulfanylpropane-1-sulfonic acid
Traditional NameL-homocysteine sulfonate
SMILESN[C@@H](CCS)S(O)(=O)=O
InChI IdentifierInChI=1S/C3H9NO3S2/c4-3(1-2-8)9(5,6)7/h3,8H,1-2,4H2,(H,5,6,7)/t3-/m1/s1
InChI KeyMHHDKRFQNZZMOE-GSVOUGTGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.8 g/LALOGPS
logP-1.7ALOGPS
logP-1.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)7.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.46 m³·mol⁻¹ChemAxon
Polarizability15.63 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-9100000000-3ee306f63f059539992dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0900000000-b5be972a64e33616e44aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-9000000000-2bbbdc07749a17a5fc80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvi-9000000000-2b0d9a5e43be52215177Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-9700000000-f69fa74d16e8ee6a9229Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-4eeb36ff87d9a1353f10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-b6dca5d6d0e5cb4c2bffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-7900000000-40bc04b505f3cad92bd6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-a6fb8cd4d3dc149be309Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-a6fb8cd4d3dc149be309Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-22697b1f66413bdf3f5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9200000000-b17ac33fec90a9c86d8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-87049996bfef8f1edb50Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002238
FooDB IDFDB022924
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6566
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13628321
ChEBI IDNot Available
PubChem Compound ID21252279
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Lemonnier A, Pousset JL, Charpentier C, Moatti N: [Isolation and identification of a new urinary oxydative metabolite of homocystine]. Clin Chim Acta. 1971 Jul;33(2):359-64.