CDK     1018121544

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.3662   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -6.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -6.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1566   -6.8772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3495   -7.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -6.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -4.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -5.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -7.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -4.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -6.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -7.0437    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  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 16  1  0  0  0  0 
  6 12  1  6  0  0  0 
 13  4  1  0  0  0  0 
  5 14  1  1  0  0  0 
 15  8  1  0  0  0  0 
 16 15  1  0  0  0  0 
 17  9  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:69467

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

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

> <STAR>
2

> <SYNONYM>
(2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

> <FORMULA>
C14H18O3

> <MASS>
234.29090

> <MONOISOTOPIC_MASS>
234.12559

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13-/m0/s1

> <INCHIKEY>
QQPCNRKHGFIVLH-ZANVPECISA-N

> <CAS_REGISTRY_NUMBER>
35938-43-3

> <CHEMIDPLUS>
35938-43-3

> <PUBMED_CITATION>
21899268

$$$$