Ketcher 02202015012D 1   1.00000     0.00000     0

 26 25  0     0  0            999 V2000
   15.2742   -9.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1380   -9.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0016   -9.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1380   -8.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4064   -9.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5388   -9.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711   -9.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033   -9.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033  -10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711  -11.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5388  -10.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4065  -11.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8651   -9.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7289   -9.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5926   -9.2743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4607   -9.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0914   -8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0935   -8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356  -11.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0679  -10.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356   -9.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0679   -9.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002  -11.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326  -10.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005   -9.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328   -9.7822    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 25  2  0     0  0
 26 24  1  0     0  0
M  END
> <ID>
CHEBI:146206

> <NAME>
N-oleoyltaurine

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

> <STAR>
3

> <SYNONYM>
oleoyltaurine; N-oleoyl taurine; N-(9Z-octadecenoyl)-taurine; 2-{[(9Z)-octadec-9-enoyl]amino}ethane-1-sulfonic acid; 2-[(1-oxo-9Z-octadecenyl)amino]-ethanesulfonic acid

> <IUPAC_NAME>
2-[(9Z)-octadec-9-enoylamino]ethanesulfonic acid

> <FORMULA>
C20H39NO4S

> <MASS>
389.600

> <MONOISOTOPIC_MASS>
389.25998

> <CHARGE>
0

> <SMILES>
C(C(NCCS(O)(=O)=O)=O)CCCCCC/C=C\CCCCCCCC

> <INCHI>
InChI=1S/C20H39NO4S/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/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-

> <INCHIKEY>
KOGRJTUIKPMZEJ-KTKRTIGZSA-N

> <CAS_REGISTRY_NUMBER>
52514-04-2

> <CHEMIDPLUS>
52514-04-2

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA08020081

> <PUBMED_CITATION>
16866345; 17015445; 22160494; 23159632; 29878065; 31740614

$$$$