Record Information
Version1.0
Creation date2011-09-21 00:24:02 UTC
Update date2018-05-28 18:34:59 UTC
Primary IDFDB023061
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCysteic acid
DescriptionA crystalline amino acid formed in the oxidation of cysteine; it is a precursor of taurine. [HMDB]
CAS Number498-40-8
Structure
Thumb
Synonyms
SynonymSource
3-SulfoalanineChEBI
beta-SulfoalanineChEBI
Cysteine sulfonic acidChEBI
3-SulphoalanineGenerator
b-SulfoalanineGenerator
b-SulphoalanineGenerator
beta-SulphoalanineGenerator
Β-sulfoalanineGenerator
Β-sulphoalanineGenerator
Cysteine sulfonateGenerator
Cysteine sulphonateGenerator
Cysteine sulphonic acidGenerator
CysteateGenerator
2-Amino-3-sulfopropanoateHMDB
2-Amino-3-sulfopropanoic acidHMDB
2-Amino-3-sulfopropionateHMDB
2-Amino-3-sulfopropionic acidHMDB
CepteateHMDB
Cepteic acidHMDB
CipteateHMDB
Cipteic acidHMDB
CysteinateHMDB
CysteinesulfonateHMDB
Cysteinesulfonic acidHMDB
Cysteinic acidHMDB
CysterateHMDB
Cysteric acidHMDB
L-CysteateHMDB
L-Cysteic acidHMDB
3 SulfoalanineHMDB
Acid, cysteicHMDB
beta SulfoalanineHMDB
2-amino-3-sulfopropanoatehmdb
2-amino-3-sulfopropanoic acidhmdb
cysteatehmdb
β-sulfoalanineGenerator
β-sulphoalanineGenerator
Predicted Properties
PropertyValueSource
Water Solubility73.6 g/LALOGPS
logP-2.4ALOGPS
logP-3ChemAxon
logS-0.36ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)8.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.43 m³·mol⁻¹ChemAxon
Polarizability13.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H7NO5S
IUPAC name2-amino-3-sulfopropanoic acid
InChI IdentifierInChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
InChI KeyXVOYSCVBGLVSOL-UHFFFAOYSA-N
Isomeric SMILESNC(CS(O)(=O)=O)C(O)=O
Average Molecular Weight169.156
Monoisotopic Molecular Weight169.004493029
Classification
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-4987d9a40ecc2c214dc3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0079-9200000000-63aac0a32cfc85b50dddView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014i-0900000000-e495810d64e3e38da2bdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0uxr-0900000000-02df293f7975b82ac3b7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00di-0900000000-47bca80f8407522228fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-1900000000-00b8a4b9bbedfa9bf252View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9800000000-18c40d4b99159222b563View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-7a313e5ca76d5a55eb56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-5900000000-967c249c15d798909745View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9200000000-c02c1daafa3bc2cec519View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-80973e7856292311a36dView in MoNA
ChemSpider ID23942
ChEMBL IDCHEMBL1171434
KEGG Compound IDC00506
Pubchem Compound ID25701
Pubchem Substance IDNot Available
ChEBI ID17285
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02757
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35186
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Aspartate aminotransferase, cytoplasmicGOT1P17174
Aspartate aminotransferase, mitochondrialGOT2P00505
Glutamate decarboxylase 2GAD2Q05329
Glutamate decarboxylase 1GAD1Q99259
Cysteine sulfinic acid decarboxylaseCSADQ9Y600
Pathways
NameSMPDB LinkKEGG Link
Taurine and Hypotaurine MetabolismSMP00021 map00430
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference