Ketcher 07071611202D 1   1.00000     0.00000     0

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   14.3405   -9.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2041   -9.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405   -8.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6090   -9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7413   -9.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6091  -11.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9314   -9.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2960   -8.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380  -11.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703  -10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381   -9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704   -9.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026  -11.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350  -10.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351   -9.5679    0.0000 C   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
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
  1  5  1  0     0  0
  3 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 15 17  2  0     0  0
 15 18  2  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 26 25  1  0     0  0
M  END
> <ID>
CHEBI:132479

> <NAME>
N-stearoyltaurine

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

> <STAR>
3

> <SYNONYM>
N-stearoyl-taurine; N-stearoyl taurine; N-octadecanoyltaurine; N-octadecanoyl-taurine

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

> <FORMULA>
C20H41NO4S

> <MASS>
391.611

> <MONOISOTOPIC_MASS>
391.27563

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)

> <INCHIKEY>
LMIJIHJZVURGQK-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
17116739

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA08020078

$$$$