CDK     1018121544

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0083    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.9208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7296    0.7292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6952    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    1.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7253    1.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    0.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0176   -0.5090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6903   -0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -0.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  1  0  0  0 
  2  5  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4 10  1  0  0  0  0 
  7 12  1  1  0  0  0 
  5  9  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1  8  1  0  0  0  0 
  4 22  1  6  0  0  0 
 10  9  1  0  0  0  0 
 10 23  1  6  0  0  0 
 10 11  1  0  0  0  0 
  5 24  1  1  0  0  0 
  1 25  1  0  0  0  0 
  1 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:70039

> <NAME>
Cytosporin D

> <DEFINITION>
A natural product found in Pestalotiopsis species and Eutypella scoparia. 

> <STAR>
2

> <SYNONYM>
(1aS,2R,4aS,7S,8aR)-3-[(1E)-1-Hepten-1-yl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH,6H-oxireno[e]chromene-2,7-diol

> <FORMULA>
C19H30O5

> <MASS>
338.43850

> <MONOISOTOPIC_MASS>
338.20932

> <CHARGE>
0

> <SMILES>
[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C(CO)=C([C@H]2O)\C=C\CCCCC

> <INCHI>
InChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17-,19+/m0/s1

> <INCHIKEY>
BAJVQMTZYHWAMD-UDIPEWIUSA-N

> <PUBMED_CITATION>
21302965

$$$$