Mol:FL5FEANSS004

<pre>

Copyright: ARM project http://www.metabolome.jp/
 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.1294    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   -0.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -0.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.7709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -1.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -0.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    0.8827    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  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
  3 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
  8 20  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1  26
M  SMT   1 OCH3
M  SBV   1 26   -5.7041    5.0985
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  26  27
M  SBL   2  1  28
M  SMT   2 ^OCH3
M  SBV   2 28   -6.9854    4.8627
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  28  29
M  SBL   3  1  30
M  SMT   3 ^OCH3
M  SBV   3 30   -6.4942    5.0902
S  SKP  8
ID	FL5FEANSS004
KNApSAcK_ID	C00004955
NAME	Mikanin 3-O-sulfate
CAS_RN	129419-17-6
FORMULA	C18H16O10S
EXACTMASS	424.046417422
AVERAGEMASS	424.37964
SMILES	c(c3OC)c(O1)c(c(c3OC)O)C(C(OS(O)(=O)=O)=C1c(c2)ccc(OC)c2)=O
M  END

</pre>