Ketcher 07071609502D 1   1.00000     0.00000     0

 20 19  0     0  0            999 V2000
   13.4846   -9.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3488   -9.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2129   -9.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3488   -8.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6163   -9.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7482   -9.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8799   -9.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0116   -9.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0116  -10.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798  -11.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7481  -10.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6164  -11.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4844  -10.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3529  -11.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0770   -9.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   -9.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8054   -9.0653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6742   -9.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3047   -8.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3061   -8.2007    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
  2  4  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  1  5  1  0     0  0
  3 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 17 20  2  0     0  0
M  END
> <ID>
CHEBI:132475

> <NAME>
N-dodecanoyltaurine

> <DEFINITION>
A fatty acid-taurine conjugate derived from dodecanoic acid.

> <STAR>
3

> <SYNONYM>
N-lauroyltaurine; N-lauroyl-taurine; N-dodecanoyl-taurine; 2-((1-Oxododecyl)amino)ethanesulphonic acid

> <IUPAC_NAME>
2-(dodecanoylamino)ethane-1-sulfonic acid

> <FORMULA>
C14H29NO4S

> <MASS>
307.451

> <MONOISOTOPIC_MASS>
307.18173

> <CHARGE>
0

> <SMILES>
C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCC

> <INCHI>
InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)

> <INCHIKEY>
KCFRUUYAXCDZNZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
40738-12-3

> <CHEMIDPLUS>
40738-12-3

> <PUBMED_CITATION>
17116739

$$$$