Marvin  04290812432D          

 16 16  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  1  1  0  0  0  0
 15 10  1  0  0  0  0
 15  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  1  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  2  0  0  0  0
 15  5  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:28258

> <NAME>
vomifoliol

> <DEFINITION>
A fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18464; CHEBI:69; CHEBI:11087

> <SYNONYM>
Vomifoliol; (+/-)-6-hydroxy-3-oxo-alpha-ionol; (+/-)-6-Hydroxy-3-oxo-alpha-ionol

> <IUPAC_NAME>
4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <FORMULA>
C13H20O3

> <MASS>
224.29610

> <MONOISOTOPIC_MASS>
224.14124

> <CHARGE>
0

> <SMILES>
CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI>
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+

> <INCHIKEY>
KPQMCAKZRXOZLB-AATRIKPKSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2331902

> <REAXYS_REGISTRY_NUMBER>
2331902

> <KEGG_COMPOUND_ACCESSION>
C04166

> <PUBMED_CITATION>
24436000; 24949478; 25282893; 25918779

$$$$