ACD/Labs06072213082D

 20 22  0  0  1  0  0  0  0  0  1 V2000
   25.1197   -6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4518   -6.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4547   -7.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147   -7.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1197   -8.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4497   -8.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4547  -10.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1247   -7.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147  -10.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7798   -6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0807   -6.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2197   -8.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0048   -8.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3716   -8.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3716  -10.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5234   -8.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6752   -8.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2690   -5.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9188   -5.3631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.3352   -7.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  6  9  1  6  0  0  0
  2 10  1  0  0  0  0
  2  4  1  0  0  0  0
 10 11  1  0  0  0  0
 10  4  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  1  0  0  0
 10 19  1  6  0  0  0
 12 20  1  6  0  0  0
M  END
> <ID>
CHEBI:192351

> <NAME>
anisotanol A

> <DEFINITION>
A norsesquiterpenoid with formula C14H24O3. It is isolated from Anisodus tanguticus.

> <STAR>
3

> <IUPAC_NAME>
(2R,3aR,3bR,5R,6R,7S,7aS)-2-[(2R)-1-hydroxypropan-2-yl]-7-methyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene-5,6-diol

> <FORMULA>
C14H24O3

> <MASS>
240.343

> <MONOISOTOPIC_MASS>
240.17254

> <CHARGE>
0

> <SMILES>
[H][C@]12C[C@]([H])(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])[C@@H](C)CO

> <INCHI>
InChI=1S/C14H24O3/c1-7(6-15)9-3-10-11-4-12(16)13(17)8(2)14(10,11)5-9/h7-13,15-17H,3-6H2,1-2H3/t7-,8+,9+,10+,11+,12+,13+,14-/m0/s1

> <INCHIKEY>
XUCHDVXJYVNFQZ-CCPPYFBGSA-N

$$$$