CDK     1018121543

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.2214   -1.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -2.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3798   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -2.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0302   -1.3294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7450   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -0.8152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5802   -1.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0223   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -2.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -1.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615   -3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  4  3  1  0  0  0  0 
  9 16  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 18  1  6  0  0  0 
  6  7  1  0  0  0  0 
  5 19  1  1  0  0  0 
  7  8  1  0  0  0  0 
 10 20  1  6  0  0  0 
  8  9  1  0  0  0  0 
  2 21  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 22  1  1  0  0  0 
  4  5  1  0  0  0  0 
 12 23  1  0  0  0  0 
 10  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 13 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  2  0  0  0  0 
M  END
> <ID>
CHEBI:69395

> <NAME>
(5S,7R,8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-diene-7,17-diol

> <DEFINITION>
A natural product found in Acacia schaffneri. 

> <STAR>
2

> <FORMULA>
C20H32O3

> <MASS>
320.46630

> <MONOISOTOPIC_MASS>
320.23514

> <CHARGE>
0

> <SMILES>
[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2CO

> <INCHI>
InChI=1S/C20H32O3/c1-5-13-7-8-15-18(14(13)12-21)23-17(22)11-16-19(2,3)9-6-10-20(15,16)4/h5,15-18,21-22H,1,6-12H2,2-4H3/t15-,16-,17+,18-,20+/m0/s1

> <INCHIKEY>
AXIGYXLFTGICHT-HBWRTXEVSA-N

> <PUBMED_CITATION>
21894904

$$$$