Ketcher 07132316272D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
    9.6504  -25.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844  -26.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184  -25.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5164  -26.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824  -25.8544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2485  -26.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8825  -24.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824  -24.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  1  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
  5  8  2  0     0  0
M  END
> <ID>
CHEBI:1457

> <NAME>
3-aminopropanesulfonic acid

> <DEFINITION>
An amino sulfonic acid that is the 3-amino derivative of propanesulfonic acid.

> <STAR>
3

> <SYNONYM>
homotaurine; gamma-aminopropylsulfonic acid; 3-sulfopropylamine; 3-aminopropiosulfonic acid; 3-amino-1-propanesulfonic acid

> <IUPAC_NAME>
3-aminopropane-1-sulfonic acid

> <INN>
tramiprosatum; tramiprosato; tramiprosate; tramiprosate

> <FORMULA>
C3H9NO3S

> <MASS>
139.170

> <MONOISOTOPIC_MASS>
139.03031

> <CHARGE>
0

> <SMILES>
NCCCS(O)(=O)=O

> <INCHI>
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

> <INCHIKEY>
SNKZJIOFVMKAOJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3687-18-1

> <KEGG_COMPOUND_ACCESSION>
C03349

> <KEGG_DRUG_ACCESSION>
D06202

> <PDBECHEM_ACCESSION>
A20

> <WIKIPEDIA_ACCESSION>
Homotaurine

> <PUBMED_CENTRAL_CITATION>
PMC6513583

> <PUBMED_CITATION>
22961121; 23070966; 25295005; 29063518; 29244487; 30455639; 30877726; 31816880; 32340314; 32733362; 32774284; 33260376; 33633656; 33686135; 33826295; 34399181; 35301136; 35515001; 36113682; 36460715; 37239149; 37280636

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