Ketcher 11052112352D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
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   11.9788   -5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447   -6.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1127   -6.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788   -7.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8447   -4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7108   -6.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2467   -6.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1127   -7.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2467   -5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1127   -3.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7108   -5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -6.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3807   -6.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4428   -6.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -7.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -6.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -5.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -6.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  1     0  0
  2  6  1  0     0  0
  2  7  2  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  4 10  1  6     0  0
  6 11  1  0     0  0
  6 12  1  1     0  0
  7 13  1  0     0  0
  8 14  1  1     0  0
  9 15  1  6     0  0
 14 16  2  0     0  0
 14 17  1  0     0  0
  8 13  1  0     0  0
  9 11  1  0     0  0
 15 18  1  0     0  0
 18 19  2  0     0  0
 18 20  1  0     0  0
M  END
> <ID>
CHEBI:183320

> <NAME>
capsidiol 3-acetate

> <DEFINITION>
An acetate ester resulting from the formal condensation of the hydroxy group at position 3 of capsidiol with acetic acid. It is a phytoalexin produced by Nicotiana benthamiana against potato virus X.

> <STAR>
3

> <IUPAC_NAME>
(1S,2R,4R,7R,8aR)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl acetate

> <FORMULA>
C17H26O3

> <MASS>
278.392

> <MONOISOTOPIC_MASS>
278.18819

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C17H26O3/c1-10(2)13-6-7-14-15(19)8-16(20-12(4)18)11(3)17(14,5)9-13/h7,11,13,15-16,19H,1,6,8-9H2,2-5H3/t11-,13-,15-,16-,17-/m1/s1

> <INCHIKEY>
SLKXYDPIYYJVRG-MNGYRCLDSA-N

> <METACYC_ACCESSION>
CPD-20621

> <PUBMED_CITATION>
17253267; 25993114; 31884882; 34395763

$$$$