Marvin  05201114362D          

 16 16  0  0  1  0            999 V2000
    6.6017  -10.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9568   -9.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -8.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9568   -9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061   -8.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721  -10.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017   -8.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061  -10.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7363  -10.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182   -7.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506  -11.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172  -11.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9204  -10.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190  -11.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  1  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
 10  7  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <ID>
CHEBI:62090

> <NAME>
germacra-1(10),4,11(13)-trien-12-ol

> <DEFINITION>
A sesquiterpenoid resulting formally from germacrane by hydroxylation at C(12) together with dehydrogenation across the C(1)‒C(10), C(4)‒C(5) and C(11)‒C(13) bonds.

> <STAR>
3

> <SYNONYM>
germacra-1(10),4,11(13)-trien-12-ol

> <IUPAC_NAME>
germacra-1(10),4,11(13)-trien-12-ol; 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-en-1-ol

> <FORMULA>
C15H24O

> <MASS>
220.35050

> <MONOISOTOPIC_MASS>
220.18272

> <CHARGE>
0

> <SMILES>
C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)CO

> <INCHI>
InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1

> <INCHIKEY>
NDZJCEAHBZKIDU-KGSGWQTPSA-N

> <REAXYS_REGISTRY_NUMBER>
8919367

> <METACYC_ACCESSION>
CPD-9411

$$$$