CDK     1018121544

 17 18  0  0  0  0  0  0  0  0999 V2000
   11.4768   -5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2596   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4789   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7613   -5.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -5.9537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2681   -6.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7613   -6.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0480   -5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0480   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5079   -4.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -5.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550   -4.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5727   -5.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346   -5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6233   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3325   -6.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3308   -7.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  2  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  3  2  0  0  0  0 
  8  4  1  0  0  0  0 
  9  8  2  0  0  0  0 
 10  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
 12  4  1  0  0  0  0 
  5 13  1  6  0  0  0 
 14  8  1  0  0  0  0 
 15 14  1  0  0  0  0 
 16  9  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  9  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:69468

> <NAME>
(2R)-pterosin P

> <DEFINITION>
A natural product found in Acrostichum aureum. 

> <STAR>
2

> <FORMULA>
C14H18O3

> <MASS>
234.29090

> <MONOISOTOPIC_MASS>
234.12559

> <CHARGE>
0

> <SMILES>
C[C@@H]1Cc2cc(CO)c(CCO)c(C)c2C1=O

> <INCHI>
InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3/t8-/m1/s1

> <INCHIKEY>
QDZJDGJEGHSXFF-MRVPVSSYSA-N

> <PUBMED_CITATION>
21899268

$$$$