Marvin  10291214532D          

 20 22  0  0  1  0            999 V2000
    9.7225   -4.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8975   -4.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425   -5.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3100   -5.6264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9774   -5.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5647   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6447   -5.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750   -5.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550   -6.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3897   -7.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043   -6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4675   -7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -4.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5606   -4.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -6.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -3.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7482   -2.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5920   -3.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  6  1  6  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  6  0  0  0
  3 15  1  6  0  0  0
  5 16  1  1  0  0  0
 10 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <ID>
CHEBI:70797

> <NAME>
1-deoxy-11-oxopentalenic acid

> <DEFINITION>
A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11.

> <STAR>
3

> <SYNONYM>
1-deoxy-11-ketopentalenic acid

> <IUPAC_NAME>
(1S,3aR,5aS,8aR)-1,7,7-trimethyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid

> <FORMULA>
C15H20O3

> <MASS>
248.31750

> <MONOISOTOPIC_MASS>
248.14124

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C(O)=O

> <INCHI>
InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,15-/m1/s1

> <INCHIKEY>
QNHNMKVZFMGGJB-LIEMUPCESA-N

> <METACYC_ACCESSION>
CPD-13625

> <PUBMED_CITATION>
16704250

$$$$