Mol:FL1DHXNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 24  0  0  0  0  0  0  0  0999 V2000 
   -2.6440    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6440   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0900   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.0900    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9823   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4297   -0.1511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.1216   -0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6717   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2101   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7485   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7485    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2101    0.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6717    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9823   -1.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4297    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0012    1.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5011    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5276   -0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8131   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2867    0.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0012    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
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  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
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 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
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 15 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  8 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
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  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 13 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  23 
M  SMT   3  OCH3 
M  SVB   3 23    2.2867    0.7807 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  21 
M  SMT   2  OCH3 
M  SVB   2 21   -2.5276   -0.6301 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  19 
M  SMT   1  OCH3 
M  SVB   1 19   -3.0012    1.1081 
S  SKP  8 
ID	FL1DHXNS0001 
KNApSAcK_ID	C00000981 
NAME	O-Methylodoratol 
CAS_RN	94943-13-2 
FORMULA	C18H20O5 
EXACTMASS	316.13107375 
AVERAGEMASS	316.3484 
SMILES	c(c(C(=O)C(O)Cc(c2)ccc(OC)c2)1)(OC)cc(OC)cc1 
M  END