Mol:FLNAACGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
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    0.0684    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6245    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6245    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2012    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7780    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7780    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2012    1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.0684    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2012   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6483   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6483   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2012   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7542   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7542   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3543    1.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2012   -1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0707    0.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.3366   -0.5757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6983   -0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.5388   -1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3067   -1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0440    1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1625   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3293    0.9314    0.0000 O   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  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  3  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  4  1  0  0  0  0 
  5 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 
  7 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  1  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 19  1  0  0  0  0 
 15 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  34 
M  SMT   1  CH2OH 
M  SVB   1 34    -1.617   -0.0064 
S  SKP  8 
ID	FLNAACGS0001 
KNApSAcK_ID	C00010248 
NAME	5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside 
CAS_RN	116329-89-6 
FORMULA	C21H20O11 
EXACTMASS	448.100561482 
AVERAGEMASS	448.3769 
SMILES	[C@@H]([C@@H]1Oc(c23)cc(O)cc2OC(=O)C=C(c(c4)cc(c(O)c4)O)3)(O)[C@@H](O)[C@@H](O)C(O1)CO 
M  END