Mol:FLIDHXNF0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 30  0  0  0  0  0  0  0  0999 V2000 
   -1.3005    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3005    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7442   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1879    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1879    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7442    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3684   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9247    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9247    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3684    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4808   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4808   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0756   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6704   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6704   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0756    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3743   -0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2652   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5436    0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9114    1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2890    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9114   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7409    0.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7920    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2652    0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6106   -0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  2  1  0  0  0  0 
 21 23  1  6  0  0  0 
 21 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
S  SKP  8 
ID	FLIDHXNF0003 
KNApSAcK_ID	C00009685 
NAME	Glyceollin III 
CAS_RN	61080-23-7 
FORMULA	C20H18O5 
EXACTMASS	338.115423686 
AVERAGEMASS	338.35392 
SMILES	C(C(O)53)Oc(c2C3Oc(c54)cc(O)cc4)cc(c(c2)1)OC(C(C)=C)([H])C1 
M  END