Mol:FLIHDCNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 29  0  0  0  0  0  0  0  0999 V2000 
   -2.0620    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0620    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5057    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9494    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9494    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5057    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3931    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1632    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1632    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3931    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7193    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7193   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3141   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9089   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9089    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3141    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7193    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4569   -1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1399   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4193   -1.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4193    1.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9193    2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8295   -0.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1151   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9421   -0.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2277   -0.4773    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  2  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 
  9 17  2  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  3 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  25  26 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28   -1.9421   -0.0648 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26   -0.8295   -0.0648 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24   -2.4193     1.678 
S  SKP  8 
ID	FLIHDCNS0001 
KNApSAcK_ID	C00009786 
NAME	Derrusnin;4,5,7-Trimethoxy-3-(3,4-methylenedioxyphenyl)coumarin 
CAS_RN	14736-62-0 
FORMULA	C19H16O7 
EXACTMASS	356.089602866 
AVERAGEMASS	356.32614 
SMILES	c(c41)(OCO4)ccc(C(C(=O)2)=C(c(c(OC)3)c(cc(OC)c3)O2)OC)c1 
M  END