Marvin  05070815472D          

 14 14  0  0  0  0            999 V2000
   -1.4020    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    1.4813    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1000    2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    2.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 13  1  0  0  0  0
 13  7  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:32325

> <NAME>
beta-ionone

> <DEFINITION>
An ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4.

> <STAR>
3

> <SYNONYM>
trans-beta-Ionone; trans-beta-Ionone; beta-Ionone; Beta-ionone; beta-Ionon; beta-E-Ionone; (E)-beta-Ionone; (E)-beta-Ionone

> <IUPAC_NAME>
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one

> <FORMULA>
C13H20O

> <MASS>
192.29730

> <MONOISOTOPIC_MASS>
192.15142

> <CHARGE>
0

> <SMILES>
CC(=O)\C=C\C1=C(C)CCCC1(C)C

> <INCHI>
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

> <INCHIKEY>
PSQYTAPXSHCGMF-BQYQJAHWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1909545

> <CAS_REGISTRY_NUMBER>
79-77-6

> <REAXYS_REGISTRY_NUMBER>
1909545

> <CHEMIDPLUS>
79-77-6

> <KEGG_COMPOUND_ACCESSION>
C12287

> <KNAPSACK_ACCESSION>
C00029816

> <METACYC_ACCESSION>
CPD-7204

> <NIST_CHEMISTRY_WEBBOOK>
79-77-6

> <PUBMED_CITATION>
12565197; 12719936; 18031901; 22187222; 23413580

$$$$