Mol:FLIHALNP0002

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FLIHALNP0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 31  0  0  0  0  0  0  0  0999 V2000 
   -1.4490    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4490   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8927   -0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3364   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3364    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8927    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2199   -0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7762   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7762    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2199    0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3323   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3323   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9271   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5219   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5219   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9271   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0051   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0051    0.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3323    0.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9271    0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1161   -1.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5612    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5612   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5612    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0656    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1161    1.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3291   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6146   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  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  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 
  2 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  9 19  2  0  0  0  0 
 16 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
  3 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  SBV   1 30   -6.3982    4.0269 
S  SKP  8 
ID	FLIHALNP0002 
KNApSAcK_ID	C00010042 
NAME	Licopyranocoumarin 
CAS_RN	117038-80-9 
FORMULA	C21H20O7 
EXACTMASS	384.120902994 
AVERAGEMASS	384.37929999999994 
SMILES	C(=C(c(c4)c(O)cc(O)c4)3)c(c(OC(=O)3)1)c(c(C2)c(OC(C2)(C)CO)c1)OC 
M  END
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