Mol:FLIC2LNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
    3.1952   -3.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2512   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7250   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1428   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0868   -2.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6130   -3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6166   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0344   -2.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.9785   -2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5046   -3.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5084   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5683   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0057   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6168   -1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6766   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1140   -2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7212   -3.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0655   -0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8331   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2740   -1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4359   -0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2551    0.0950    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  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 14 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24    2.0247   -0.6772 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22   -0.1163   -0.4015 
S  SKP  8 
ID	FLIC2LNS0001 
KNApSAcK_ID	C00009719 
NAME	Bryaflavan;6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavan 
CAS_RN	55306-19-9 
FORMULA	C17H18O6 
EXACTMASS	318.110338308 
AVERAGEMASS	318.32122 
SMILES	COc(c3)c(O)c(OC)c(c3)C(C2)Cc(c1)c(O2)cc(O)c(O)1 
M  END