3-Sulfoalanine
PubChem CID: 25701
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| Compound Synonyms | 3-Sulfoalanine, Cysteic Acid, 13100-82-8, DL-CYSTEIC ACID, 2-amino-3-sulfopropanoic acid, cysteate, beta-Sulfoalanine, 3024-83-7, Alanine, 3-sulfo-, Cysteinic acid, Cepteic acid, Cipteic acid, Cysteric acid, A3OGP4C37W, CHEBI:21260, UNII-A3OGP4C37W, Cepteate, Cipteate, Cysterate, Cysteinesulfonate, 2-amino-3-sulfopropanoate, cysteine sulfonic acid, L-Cysteate, 3-Sulfoalanine, (L)-, CYSTEIC ACID [MI], cysteinsaure, MFCD00007524, NSC 254030, L-Cysteic acid, 8, DL-CYSTEICACID, 2-Amino-3-sulfopropionate, CYSTEIC ACID, DL-, SCHEMBL44030, 2-amino-3-sulfopro-panoic acid, CHEMBL1171434, 2-azanyl-3-sulfo-propanoic acid, BDBM85473, DTXSID40862048, ALBB-014129, KBA55498, BBL100099, MFCD00065088, NSC254030, STL301905, AKOS005174455, 3-Sulfoalanine (H-DL-Cys(O3H)-OH), LS-04435, SY113770, DB-051696, C57006, EN300-717791, H30613, A820275, Q2823250, Z1198149799, InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCS=O)=O)O)))N |
| Heavy Atom Count | 10.0 |
| Pathway Kegg Map Id | map00430 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | A crystalline amino acid formed in the oxidation of cysteine, it is a precursor of taurine. [HMDB] |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P17174, P00505, Q05329, Q99259, Q9Y600 |
| Uniprot Id | P17174, P00505, Q05329, Q99259, Q9Y600 |
| Iupac Name | 2-amino-3-sulfopropanoic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -4.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H7NO5S |
| Inchi Key | XVOYSCVBGLVSOL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 2-amino-3-sulfopropanoate, 2-amino-3-sulfopropanoic acid, 2-Amino-3-sulfopropionate, 2-Amino-3-sulfopropionic acid, 3-Sulfoalanine, 3-Sulphoalanine, b-Sulfoalanine, b-Sulphoalanine, beta-Sulfoalanine, beta-Sulphoalanine, Cepteate, Cepteic acid, Cipteate, Cipteic acid, cysteate, Cysteinate, Cysteine sulfonate, Cysteine sulfonic acid, Cysteine sulphonate, Cysteine sulphonic acid, Cysteinesulfonate, Cysteinesulfonic acid, Cysteinic acid, Cysterate, Cysteric acid, L-Cysteate, L-Cysteic acid, β-sulfoalanine, β-sulphoalanine, Β-sulfoalanine, Β-sulphoalanine, Cysteate, 2-Amino-3-sulfopropanoate, 2-Amino-3-sulfopropanoic acid, 3 Sulfoalanine, Acid, cysteic, beta Sulfoalanine, cysteic acid |
| Substituent Name | Alpha-amino acid, Alkanesulfonic acid, Sulfonyl, Sulfonic acid derivative, Sulfonic acid, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Primary amine, Organosulfur compound, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Carbonyl group, Amine, Aliphatic acyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, CS(=O)(=O)O |
| Compound Name | 3-Sulfoalanine |
| Kingdom | Organic compounds |
| Exact Mass | 169.004 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.004 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 169.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) |
| Smiles | C(C(C(=O)O)N)S(=O)(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Alpha amino acids |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788172361150