CDK     1030232201

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.0909   -2.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499   -2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -0.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3260   -0.3356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8781    0.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2990   -0.2371    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
    4.4656    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.8205    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
    2.1434    0.0000    0.0000 C   0  0  0  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
    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
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    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 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10  6  1  1  0  0  0 
 11  8  1  0  0  0  0 
  9 12  1  1  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 11 15  1  6  0  0  0 
 13 16  2  0  0  0  0 
 13 17  1  0  0  0  0 
 17 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  2  0  0  0  0 
 21 23  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 14 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:215002

> <NAME>
Tricycloalternarene L

> <STAR>
2

> <IUPAC_NAME>
4-[(3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]pentanoic acid

> <FORMULA>
C18H24O5

> <MASS>
320.385

> <MONOISOTOPIC_MASS>
320.16237

> <CHARGE>
0

> <SMILES>
O=C1C2=C(O[C@@]3(CC=C([C@@H]3C2)C(CCC(=O)O)C)C)[C@@H](O)CC1

> <INCHI>
InChI=1S/C18H24O5/c1-10(3-6-16(21)22)11-7-8-18(2)13(11)9-12-14(19)4-5-15(20)17(12)23-18/h7,10,13,15,20H,3-6,8-9H2,1-2H3,(H,21,22)/t10?,13-,15-,18+/m0/s1

> <INCHIKEY>
WJQWOEGUVPIDSQ-GFQZTYJBSA-N

$$$$