CDK     1030232203

 26 26  0  0  0  0  0  0  0  0999 V2000
   10.0029    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5738   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    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 
  5  3  1  1  0  0  0 
  6  5  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  1  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 15 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 16 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:227455

> <NAME>
Vitroprocine E

> <STAR>
2

> <IUPAC_NAME>
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)tetradecan-2-yl]acetamide

> <FORMULA>
C22H37NO3

> <MASS>
363.542

> <MONOISOTOPIC_MASS>
363.27734

> <CHARGE>
0

> <SMILES>
O=C(N[C@H]([C@H](O)CCCCCCCCCCC)CC1=CC=C(O)C=C1)C

> <INCHI>
InChI=1S/C22H37NO3/c1-3-4-5-6-7-8-9-10-11-12-22(26)21(23-18(2)24)17-19-13-15-20(25)16-14-19/h13-16,21-22,25-26H,3-12,17H2,1-2H3,(H,23,24)/t21-,22+/m0/s1

> <INCHIKEY>
VDRXPHQBEHCMHT-FCHUYYIVSA-N

$$$$