CDK     1030232203

 24 24  0  0  0  0  0  0  0  0999 V2000
    7.8592   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2869    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    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 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  1  0  0  0 
 14 12  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 16 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
  7  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:225037

> <NAME>
Oudemansin B

> <STAR>
2

> <IUPAC_NAME>
methyl (E,2E,3S,4S)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhex-5-enoate

> <FORMULA>
C18H23ClO5

> <MASS>
354.830

> <MONOISOTOPIC_MASS>
354.12340

> <CHARGE>
0

> <SMILES>
ClC1=C(OC)C=C(/C=C/[C@H](OC)[C@H](/C(/C(=O)OC)=C\OC)C)C=C1

> <INCHI>
InChI=1S/C18H23ClO5/c1-12(14(11-21-2)18(20)24-5)16(22-3)9-7-13-6-8-15(19)17(10-13)23-4/h6-12,16H,1-5H3/b9-7+,14-11+/t12-,16-/m0/s1

> <INCHIKEY>
DPNYGWABRKPFDE-PQHZCZHCSA-N

$$$$