CDK     1030232202

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 O   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
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    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
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8250   -1.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -3.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -2.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5023   -2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -2.2580    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  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 14  1  1  0  0  0 
 12 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 17 15  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  6  0  0  0 
  8 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:217772

> <NAME>
(7S,11S)-7,12-epoxysydonic acid

> <STAR>
2

> <IUPAC_NAME>
4-[(2S,6S)-2,6-dimethyloxepan-2-yl]-3-hydroxybenzoic acid

> <FORMULA>
C15H20O4

> <MASS>
264.321

> <MONOISOTOPIC_MASS>
264.13616

> <CHARGE>
0

> <SMILES>
O=C(O)C1=CC(O)=C([C@]2(OC[C@@H](C)CCC2)C)C=C1

> <INCHI>
InChI=1S/C15H20O4/c1-10-4-3-7-15(2,19-9-10)12-6-5-11(14(17)18)8-13(12)16/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,17,18)/t10-,15-/m0/s1

> <INCHIKEY>
ZOBROXLCZDPOMC-BONVTDFDSA-N

$$$$