CDK     1030232200

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.9755   -1.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8007   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    0.4849    0.0000 C   0  0  1  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
    1.1270    2.6985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4882    1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376    0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.6985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9524    2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    3.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2879    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    4.2749    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 
  2  4  1  0  0  0  0 
  5  3  1  6  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  8  5  1  0  0  0  0 
  7  9  2  0  0  0  0 
 10  7  1  0  0  0  0 
 11  8  1  0  0  0  0 
  8 12  1  1  0  0  0 
 13  9  1  0  0  0  0 
 10 14  1  6  0  0  0 
 15 10  1  0  0  0  0 
 11 16  1  6  0  0  0 
 13 17  1  6  0  0  0 
 18 13  1  6  0  0  0 
 15 19  1  0  0  0  0 
 15 20  1  6  0  0  0 
 17 21  1  0  0  0  0 
 22 18  1  0  0  0  0 
 19 23  1  0  0  0  0 
 21 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 22 26  1  1  0  0  0 
  6  8  1  0  0  0  0 
 10 11  1  0  0  0  0 
 15 18  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:207075

> <NAME>
Geniculol

> <STAR>
2

> <IUPAC_NAME>
(1S,2R,3S,4R,9R,12R,15S,19R)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione

> <FORMULA>
C20H26O6

> <MASS>
362.422

> <MONOISOTOPIC_MASS>
362.17294

> <CHARGE>
0

> <SMILES>
O=C1O[C@H]2C3=C[C@H]4OC(=O)[C@@]5([C@H]4[C@@]([C@]3(O)[C@H]([C@@]2(C)CC1)O)(CCC5)C)C

> <INCHI>
InChI=1S/C20H26O6/c1-17-6-4-7-19(3)13(17)11(25-16(17)23)9-10-14-18(2,8-5-12(21)26-14)15(22)20(10,19)24/h9,11,13-15,22,24H,4-8H2,1-3H3/t11-,13+,14+,15+,17+,18+,19+,20-/m1/s1

> <INCHIKEY>
JMAPMWNXFJANPJ-OTLMSYBKSA-N

$$$$