Ketcher 08032011372D 1   1.00000     0.00000     0

 16 16  0     1  0            999 V2000
   10.8797   -5.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0970   -4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5567   -4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0970   -5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557   -3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2900   -4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -5.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8797   -3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557   -5.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4797   -6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140   -7.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8359   -6.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2623   -5.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115   -6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
  1  5  1  0     0  0
  4  2  1  0     0  0
  3  4  1  0     0  0
  3  8  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
 10  7  1  0     0  0
 10 11  1  1     0  0
  8 14  1  0     0  0
  9 12  1  0     0  0
 11 13  1  0     0  0
 15 11  1  0     0  0
 16 11  1  0     0  0
M  END
> <ID>
CHEBI:138043

> <NAME>
(2E,6E)-hedycaryol

> <DEFINITION>
A germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11.

> <STAR>
3

> <SYNONYM>
(2E,6E)-hedycaryol; (1E,4E,7R)-germacra-1(10),4-dien-11-ol; (+)-hedycaryol

> <IUPAC_NAME>
2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol

> <FORMULA>
C15H26O

> <MASS>
222.372

> <MONOISOTOPIC_MASS>
222.19837

> <CHARGE>
0

> <SMILES>
C\C1=C/CC\C(C)=C\C[C@@H](CC1)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/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9+/t14-/m1/s1

> <INCHIKEY>
SDMLCXJKAYFHQM-MKJLVJGCSA-N

> <REAXYS_REGISTRY_NUMBER>
2258683

> <METACYC_ACCESSION>
CPD-20143

> <PUBMED_CITATION>
23272109; 26744017; 27261849; 27355937; 28930124

$$$$