Mol:FLIEACGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 37  0  0  0  0  0  0  0  0999 V2000 
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    2.3650   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3650   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    3.4677   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4677   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.2028    0.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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  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  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  4  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
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  7 12  1  0  0  0  0 
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 15 18  1  0  0  0  0 
 19 20  1  1  0  0  0 
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 28 13  1  0  0  0  0 
  8 29  2  0  0  0  0 
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 11 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  36 
M  SMT   1 ^CH2OH 
M  SBV   1 36   -6.9470    2.8598 
S  SKP  8 
ID	FLIEACGS0001 
KNApSAcK_ID	C00010192 
NAME	Demethylwedelolactone 3-O-glucoside 
CAS_RN	30414-09-6 
FORMULA	C21H18O12 
EXACTMASS	462.07982604 
AVERAGEMASS	462.36042 
SMILES	c(c4)(OC(O5)C(O)C(O)C(O)C5CO)cc(c(c4O)1)OC(c(c32)c(oc2cc(O)c(O)c3)1)=O 
M  END