CDK     1028232202

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.7391   -0.8246    0.0000 O   0  0  0  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
    1.5310   -1.0560    0.0000 C   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
    0.0126    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.2783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9958   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    1.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7577    1.0590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3050    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.8405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6735    1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    1.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    1.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0945    2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    3.1308    0.0000 C   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 
  2  4  1  6  0  0  0 
  2  5  1  0  0  0  0 
  6  2  1  0  0  0  0 
  3  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  9  5  1  0  0  0  0 
 10  6  1  0  0  0  0 
  6 11  1  1  0  0  0 
 12  9  1  0  0  0  0 
  9 13  1  1  0  0  0 
 10 14  1  6  0  0  0 
 15 10  1  0  0  0  0 
 12 16  1  1  0  0  0 
 15 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:200150

> <NAME>
2S,3R,7S-trihydroxy-carophyllan-[4,7]-6,8-oxide

> <STAR>
2

> <IUPAC_NAME>
(1S,3S,6S,7S,8R,9S)-5,5,9-trimethyl-2-methylidene-12-oxatricyclo[7.3.0.03,6]dodecane-1,7,8-triol

> <FORMULA>
C15H24O4

> <MASS>
268.353

> <MONOISOTOPIC_MASS>
268.16746

> <CHARGE>
0

> <SMILES>
O1[C@@]2(O)C(=C)[C@@H]3[C@@H](C(C)(C)C3)[C@@H]([C@@H]([C@]2(C)CC1)O)O

> <INCHI>
InChI=1S/C15H24O4/c1-8-9-7-13(2,3)10(9)11(16)12(17)14(4)5-6-19-15(8,14)18/h9-12,16-18H,1,5-7H2,2-4H3/t9-,10-,11+,12+,14+,15+/m1/s1

> <INCHIKEY>
QTERRUCSFKBRCE-QIWTVSAUSA-N

$$$$