CDK     1029232202

 16 17  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  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    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
    0.7144   -1.6500    0.0000 C   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    0.0000    0.0000 C   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    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8250    0.0000 O   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 
  4  2  1  6  0  0  0 
  5  4  1  0  0  0  0 
  6  4  1  0  0  0  0 
  7  5  1  0  0  0  0 
  5  8  1  1  0  0  0 
  6  9  1  0  0  0  0 
  6 10  1  6  0  0  0 
  7 11  1  6  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14 12  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
  9 11  2  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:204175

> <NAME>
Apiosporic acid

> <STAR>
2

> <IUPAC_NAME>
(1R,2R,4aS,6R,8aR)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <FORMULA>
C13H20O3

> <MASS>
224.300

> <MONOISOTOPIC_MASS>
224.14124

> <CHARGE>
0

> <SMILES>
O=C(O)[C@H]1[C@H]2[C@H](C=C[C@H]1C)C[C@H](CO)CC2

> <INCHI>
InChI=1S/C13H20O3/c1-8-2-4-10-6-9(7-14)3-5-11(10)12(8)13(15)16/h2,4,8-12,14H,3,5-7H2,1H3,(H,15,16)/t8-,9-,10-,11-,12-/m1/s1

> <INCHIKEY>
LQQYYLGWHXPFKQ-LZQZFOIKSA-N

$$$$