CDK     1030232204

 24 24  0  0  0  0  0  0  0  0999 V2000
    7.8592   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
  8 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 15 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:227326

> <NAME>
Thalabetaotalic acid B

> <STAR>
2

> <IUPAC_NAME>
(Z)-3-(4-hydroxyphenyl)-2-(8-methylnonanoylamino)prop-2-enoic acid

> <FORMULA>
C19H27NO4

> <MASS>
333.428

> <MONOISOTOPIC_MASS>
333.19401

> <CHARGE>
0

> <SMILES>
O=C(O)/C(/NC(=O)CCCCCCC(C)C)=C/C1=CC=C(O)C=C1

> <INCHI>
InChI=1S/C19H27NO4/c1-14(2)7-5-3-4-6-8-18(22)20-17(19(23)24)13-15-9-11-16(21)12-10-15/h9-14,21H,3-8H2,1-2H3,(H,20,22)(H,23,24)/b17-13-

> <INCHIKEY>
SSNQNYQKPDUFGG-LGMDPLHJSA-N

$$$$