Mol:FL5FEANSS005

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Copyright: ARM project http://www.metabolome.jp/
 28 30  0  0  0  0  0  0  0  0999 V2000
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   -2.3497   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6808   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -1.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -1.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    1.6063    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
  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 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 17  2  0  0  0  0
 17 12  1  0  0  0  0
  4  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21  8  1  0  0  0  0
 23  3  1  0  0  0  0
  2 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  27  28
M  SBL   2  1  29
M  SMT   2  OCH3
M  SVB   2 29   -2.7069    0.7403
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  27
M  SMT   1  OCH3
M  SVB   1 27    2.1913    1.6526
S  SKP  8
ID	FL5FEANSS005
KNApSAcK_ID	C00006067
NAME	6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate
CAS_RN	-
FORMULA	C17H14O10S
EXACTMASS	410.030767358
AVERAGEMASS	410.35306
SMILES	COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(OC)c(O)2)1
M  END

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