CDK     1030232201

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.2869   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    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
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    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
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.2375    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
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  7 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 11  1  0  0  0  0 
 14 12  1  0  0  0  0 
 13 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
  8 10  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:215665

> <NAME>
Ilicicolinal G

> <STAR>
2

> <IUPAC_NAME>
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-6-carbaldehyde

> <FORMULA>
C23H32O4

> <MASS>
372.505

> <MONOISOTOPIC_MASS>
372.23006

> <CHARGE>
0

> <SMILES>
O=CC1=C(O)C2=C(O[C@@](CC/C=C(/CCC=C(C)C)\C)(C)[C@H](C2)O)C=C1C

> <INCHI>
InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-23(5)21(25)13-18-20(27-23)12-17(4)19(14-24)22(18)26/h8,10,12,14,21,25-26H,6-7,9,11,13H2,1-5H3/b16-10+/t21-,23+/m0/s1

> <INCHIKEY>
YKPVOJYAYMWOJZ-YPJNFZQKSA-N

$$$$