Ketcher 09211613082D 1   1.00000     0.00000     0

  7  6  0     0  0            999 V2000
   22.5300   -6.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2615   -6.4770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1332   -6.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6566   -6.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3949   -6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7624   -5.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7606   -5.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0     0  0
  2  5  1  0     0  0
  4  1  1  0     0  0
  3  2  1  0     0  0
  6  2  2  0     0  0
  7  2  2  0     0  0
M  END
> <ID>
CHEBI:15891

> <NAME>
taurine

> <DEFINITION>
An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45877; CHEBI:9406; CHEBI:15195; CHEBI:26852

> <SYNONYM>
Taurine; beta-aminoethylsulfonic acid; Aminoethylsulfonic acid; 2-aminoethyl sulfonate; 2-Aminoethanesulfonic acid

> <IUPAC_NAME>
2-aminoethanesulfonic acid

> <FORMULA>
C2H7NO3S

> <MASS>
125.148

> <MONOISOTOPIC_MASS>
125.01466

> <CHARGE>
0

> <SMILES>
C(CS(O)(=O)=O)N

> <INCHI>
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

> <INCHIKEY>
XOAAWQZATWQOTB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1751215

> <CAS_REGISTRY_NUMBER>
107-35-7

> <GMELIN_REGISTRY_NUMBER>
82121

> <REAXYS_REGISTRY_NUMBER>
1751215

> <CHEMIDPLUS>
107-35-7

> <DRUGBANK_ACCESSION>
DB01956

> <KEGG_COMPOUND_ACCESSION>
C00245

> <KEGG_DRUG_ACCESSION>
D00047

> <KNAPSACK_ACCESSION>
C00048188

> <METACYC_ACCESSION>
TAURINE

> <NIST_CHEMISTRY_WEBBOOK>
107-35-7

> <PDBECHEM_ACCESSION>
TAU

> <WIKIPEDIA_ACCESSION>
Taurine

> <PUBMED_CITATION>
10098958; 10325611; 10349454; 10827156; 11162030; 11842876; 11918831; 11931837; 12297216; 12499349; 12834252; 14992292; 15503229; 15780050; 15911239; 16169526; 16444816; 16923232; 17053427; 17081118; 17875433; 17997039; 18060526; 18171928; 19074966; 19212411; 19309105; 19940987; 2122710; 21761941; 22770225; 2370482; 24027187; 2494044; 27291853; 27334436; 27345710; 27380030; 27412799; 27471162; 27535560; 3106924; 3393260; 6198473; 7588651; 8692051; 8818047; 9635063

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