Ketcher 08032011442D 1   1.00000     0.00000     0

 16 16  0     1  0            999 V2000
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   19.5473   -5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1351   -5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0861   -6.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8430   -5.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2768   -5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1351   -6.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8679   -4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8430   -6.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6455   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8261   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0861   -5.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663   -7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1009   -8.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2483   -7.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3971   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0     0  0
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  9  1  1  0     0  0
  1  4  2  0     0  0
  3 12  1  0     0  0
  2  3  1  0     0  0
  2  7  1  0     0  0
  4  7  1  0     0  0
  5  6  1  0     0  0
  9  6  1  0     0  0
  9 13  1  1     0  0
  7 11  1  1     0  0
  8 10  1  0     0  0
 13 14  1  0     0  0
 15 13  1  0     0  0
 16 13  1  0     0  0
M  END
> <ID>
CHEBI:46734

> <NAME>
(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol

> <DEFINITION>
A germacrane sesquiterpenoid obtained from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)‒C(10) and C(5)‒C(6) bonds.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:80351

> <SYNONYM>
Germacradienol; (4S,7R)-germacra-1(10)E,5E-diene-11-ol; (1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol

> <IUPAC_NAME>
2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol; (1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol

> <FORMULA>
C15H26O

> <MASS>
222.372

> <MONOISOTOPIC_MASS>
222.19837

> <CHARGE>
0

> <SMILES>
C[C@H]1CC\C=C(C)\CC[C@H](\C=C\1)C(C)(C)O

> <INCHI>
InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1

> <INCHIKEY>
ZVZPKUXZGROCDB-IFRRKGDKSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7635945

> <KEGG_COMPOUND_ACCESSION>
C16143

> <PUBMED_CITATION>
14995166; 16787064; 17080683

$$$$