Basic information
- Standard SMILES
NC(CS(=O)O)C(=O)O- InChIKey
ADVPTQAUNPRNPO-UHFFFAOYSA-N- Molecular formula
- C3H7NO4S
- Average molar mass
- 153.16 g/mol
- Monoisotopic mass
- 153.0095787
Overview
3-Sulfinoalanine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Cysteinesulfinic acid, (A+-)-
- IUPAC
- 2-amino-3-sulfinopropanoic acid
- English name
- cysteine sulfinic acid
- Molecular formula
- C3H7NO4S
- Molecular weight
- 153.16
Names & synonyms
Cysteine sulfinic acid2381-08-0Alanine, 3-sulfino-Cysteine hydrogen sulfite esterUZY4HYK4ZXAlanine 3-sulfinic acidcysteinesulfinic acid, (+,-)-RefChem:95435Cysteinesulfinic acid, (A+-)-2-amino-3-sulfinopropanoic acidSulfino-DL-alanineCysteinesulfinic acid
Show more names
Cysteine sulfinateAcetylcysteine Impurity 34
UNII-UZY4HYK4ZXALANINESULFINIC ACIDL-Cysteine sulfinic acid 2MLS000859909CYSTEINESULFINATE, DL-SCHEMBL443654GTPL4695orb1992811
Database identifiers
- CAS
2381-08-0- PubChem CID
- 109
- DTXSID
DTXSID201336725- ChEMBL
CHEMBL1702607- UNII
- UZY4HYK4ZX
- Nikkaji
- J13.250K
Properties
Computed structural properties
- XLogP
- -4.2
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
Solubility>23 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section
133.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
133.4 Ų [M+H]+
Physicochemical properties
- Boiling point
- 492.8 · 492.8±55.0 °C(Predicted)
- Density
- 1.828 · 1.828±0.06 g/cm3(Predicted)
- pka
- 2.3 · 2.30±0.10(Predicted)
- FDA UNII
- 4 HYK4ZX · UZY4HYK4ZX
Chemistry & industry
Applications
UsesCysteinesulfinic acid is formed by selective oxidation of the active-site of cysteine of peroxiredoxins and leads to inactivation of peroxidase activity.
Suppliers4 total
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
1 records
Linked notes
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