CDK     1018121544

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.7418   -2.3754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7459   -3.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4544   -3.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0292   -1.9670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0250   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -3.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1085    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -3.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -4.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -4.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4  5  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  5  2  0  0  0  0 
  9  4  1  0  0  0  0 
 10  1  1  0  0  0  0 
 11  2  1  0  0  0  0 
 12  3  1  0  0  0  0 
 13  6  1  0  0  0  0 
 14 11  1  0  0  0  0 
 15  6  2  0  0  0  0 
 16  7  2  0  0  0  0 
 17 10  1  0  0  0  0 
 18  9  2  0  0  0  0 
 19 16  1  0  0  0  0 
  3 20  1  6  0  0  0 
  1 21  1  6  0  0  0 
 22  3  1  0  0  0  0 
 12 23  1  6  0  0  0 
 24 20  1  0  0  0  0 
  2 25  1  1  0  0  0 
 12 17  1  0  0  0  0 
  9 14  1  0  0  0  0 
 19 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:69808

> <NAME>
14-Deoxy-11,12-didehydroandrographolide

> <DEFINITION>
A natural product found in Andrographis paniculata. 

> <STAR>
2

> <SYNONYM>
3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]vinyl}-2(5H)-furanone

> <FORMULA>
C20H28O4

> <MASS>
332.43390

> <MONOISOTOPIC_MASS>
332.19876

> <CHARGE>
0

> <SMILES>
[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO

> <INCHI>
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1

> <INCHIKEY>
XMJAJFVLHDIEHF-CRBRZBHVSA-N

> <PUBMED_CITATION>
21598983

$$$$