Ketcher 08221716012D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   11.5041   -8.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041   -7.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3609   -8.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178   -8.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178   -7.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3609   -7.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041   -6.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0746   -8.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   -7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813   -8.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624   -8.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3073   -6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7601   -9.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -9.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0606  -10.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0606  -11.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713  -10.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7601  -10.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  3  1  0     0  0
  2  6  1  0     0  0
  2  7  1  6     0  0
  4  8  1  6     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  9  2  1  0     0  0
  1 11  1  6     0  0
  9 12  1  6     0  0
  1 13  1  0     0  0
  4 14  1  0     0  0
 13 14  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 15 17  1  0     0  0
 13 18  1  6     0  0
M  END
> <ID>
CHEBI:137536

> <NAME>
(+)-corvol ether B

> <DEFINITION>
A tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae.

> <STAR>
3

> <SYNONYM>
(+)-corvol ether B

> <IUPAC_NAME>
(1S,3R,5aR,6S,8aR)-3,6-dimethyl-1-(propan-2-yl)hexahydro-1H,3H-3,8a-methanocyclopenta[c]oxepine

> <FORMULA>
C15H26O

> <MASS>
222.367

> <MONOISOTOPIC_MASS>
222.19837

> <CHARGE>
0

> <SMILES>
[C@]123[C@@](CC[C@@](C1)(C)O[C@]2(C(C)C)[H])([H])[C@H](CC3)C

> <INCHI>
InChI=1S/C15H26O/c1-10(2)13-15-8-5-11(3)12(15)6-7-14(4,9-15)16-13/h10-13H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m0/s1

> <INCHIKEY>
SWPWNLQMJDQTRD-XPABHHOTSA-N

> <REAXYS_REGISTRY_NUMBER>
30270132

> <METACYC_ACCESSION>
CPD-20083

> <PUBMED_CITATION>
25809275; 27559388; 27666571

$$$$