CDK     1018121544

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.0255   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8077   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0295   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437   -0.6075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3097   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987   -1.0069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8160   -1.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3097   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3221   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234   -1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0574    0.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0740   -2.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1226   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8866   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824   -1.8433    0.0000 C   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 14  1  0  0  0  0 
  5  1  2  0  0  0  0 
  6  2  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  3  2  0  0  0  0 
  9  5  1  0  0  0  0 
 10  9  2  0  0  0  0 
 11  4  2  0  0  0  0 
 12  4  2  0  0  0  0 
 13  2  2  0  0  0  0 
 14 20  1  0  0  0  0 
 15  4  1  0  0  0  0 
  7 16  1  6  0  0  0 
 17  5  1  0  0  0  0 
  6 18  1  1  0  0  0 
 19  9  1  0  0  0  0 
 20 19  1  0  0  0  0 
 21 10  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:69466

> <NAME>
(2S,3S)-sulfated pterosin C

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

> <STAR>
2

> <SYNONYM>
2-[(1S,2S)-1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hydrogen sulfate

> <FORMULA>
C14H18O6S

> <MASS>
314.35400

> <MONOISOTOPIC_MASS>
314.08241

> <CHARGE>
0

> <SMILES>
C[C@H]1[C@H](O)c2cc(C)c(CCOS(O)(=O)=O)c(C)c2C1=O

> <INCHI>
InChI=1S/C14H18O6S/c1-7-6-11-12(14(16)9(3)13(11)15)8(2)10(7)4-5-20-21(17,18)19/h6,9,13,15H,4-5H2,1-3H3,(H,17,18,19)/t9-,13-/m0/s1

> <INCHIKEY>
AJYKBYFVDNGNQI-ZANVPECISA-N

> <PUBMED_CITATION>
21899268

$$$$