Marvin  02101115312D          

 14 14  0  0  0  0            999 V2000
   14.2195   -8.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0681   -7.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0688   -6.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9168   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7651   -7.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134   -8.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134   -9.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7651  -10.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616  -10.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -9.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -8.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618   -7.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1266   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <ID>
CHEBI:18015

> <NAME>
oxidized Latia luciferin

> <DEFINITION>
A methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7828; CHEBI:14710; CHEBI:25743

> <SYNONYM>
Oxidized Latia luciferin; oxidized Latia luciferin; oxidized Latia luciferin; dihydro-beta-ionone; 7,8-dihydro-beta-ionone

> <IUPAC_NAME>
4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one

> <FORMULA>
C13H22O

> <MASS>
194.31320

> <MONOISOTOPIC_MASS>
194.16707

> <CHARGE>
0

> <SMILES>
CC(=O)CCC1=C(C)CCCC1(C)C

> <INCHI>
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3

> <INCHIKEY>
QJJDNZGPQDGNDX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
17283-81-7

> <KEGG_COMPOUND_ACCESSION>
C03527

> <METACYC_ACCESSION>
OXIDIZED-LATIA-LUCIFERIN

$$$$