Mol:FLIBHXNP0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 31  0  0  0  0  0  0  0  0999 V2000 
   -2.5920    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5920    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0357    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4794    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4794    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0357    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9231    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3668    0.4254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.3668    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9231    1.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1893    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1893   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7841   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3789   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3789    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7841    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1481    1.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9231   -0.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9731   -0.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0357   -0.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3265    0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5684   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5684    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9737    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1481   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5684   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0812    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5346    1.9231    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 
  1  2  1  0  0  0  0 
  1 17  1  0  0  0  0 
  7 18  2  0  0  0  0 
 14 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
  8 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 15  1  0  0  0  0 
 22 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  27  28 
M  SBL   1  1  30 
M  SMT   1  OCH3 
M  SVB   1 30    1.0812    1.0318 
S  SKP  8 
ID	FLIBHXNP0001 
KNApSAcK_ID	C00009973 
NAME	Sophoronol;3,5,7-Trihydroxy-2'-methoxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavanone 
CAS_RN	62498-98-0 
FORMULA	C21H20O7 
EXACTMASS	384.120902994 
AVERAGEMASS	384.37929999999994 
SMILES	c(C(=O)2)(c1OCC2(O)c(c4)c(OC)c(c(c4)3)C=CC(C)(C)O3)c(cc(O)c1)O 
M  END