Marvin  11011017122D          

 21 22  0  0  0  0            999 V2000
   -0.1121   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    1.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:9242

> <NAME>
spiroxamine

> <DEFINITION>
The spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:546779

> <SYNONYM>
Spiroxamine; KWG4168; 8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamine; (8-tert-Butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine

> <IUPAC_NAME>
N-[(8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amine

> <BRAND_NAME>
Prosper; Impulse

> <FORMULA>
C18H35NO2

> <MASS>
297.47600

> <MONOISOTOPIC_MASS>
297.26678

> <CHARGE>
0

> <SMILES>
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

> <INCHI>
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3

> <INCHIKEY>
PUYXTUJWRLOUCW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
118134-30-8

> <REAXYS_REGISTRY_NUMBER>
11342560

> <CHEMIDPLUS>
118134-30-8

> <KEGG_COMPOUND_ACCESSION>
C11124

> <PESTICIDES_ACCESSION>
spiroxamine

> <AGRICOLA_CITATION>
IND43667533

> <PUBMED_CITATION>
16366700; 16526469; 19733892; 20060629; 17804411

$$$$