CDK    9/10/12,15:50

 18 20  0  0  0  0  0  0  0  0999 V2000
    8.0824   -0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0645    0.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161    0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974   -0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  3  2  0  0  0  0 
  6  2  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  2  1  0  0  0  0 
 10  9  1  0  0  0  0 
 11  5  1  0  0  0  0 
 12  3  1  0  0  0  0 
 13 12  1  0  0  0  0 
  2 14  1  1  0  0  0 
 15  7  1  0  0  0  0 
 16  7  1  0  0  0  0 
 10 17  1  6  0  0  0 
 12 18  1  6  0  0  0 
  6  8  1  0  0  0  0 
  5 10  1  0  0  0  0 
 13 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:68147

> <NAME>
(+)-Dioxosarcoguaiacol, (rel)-

> <DEFINITION>
A natural product found in Acorus calamus and Sarcophyton glaucum. 

> <STAR>
2

> <SYNONYM>
rel-(5R,8R,9aS)-3,3,5,8-Tetramethyl-3,5,6,7,8,9-hexahydro-9aH-azuleno[6,5-c][1,2]dioxol-9a-ol

> <FORMULA>
C15H22O3

> <MASS>
250.33340

> <MONOISOTOPIC_MASS>
250.15689

> <CHARGE>
0

> <SMILES>
C[C@@H]1CCC2=C1C=C1C(C)(C)OO[C@@]1(O)C[C@H]2C

> <INCHI>
InChI=1S/C15H22O3/c1-9-5-6-11-10(2)8-15(16)13(7-12(9)11)14(3,4)17-18-15/h7,9-10,16H,5-6,8H2,1-4H3/t9-,10-,15+/m1/s1

> <INCHIKEY>
WXNXTCLYINNSQL-FCHSOHFDSA-N

> <PUBMED_CITATION>
21563811

$$$$