Mol:FLICWXNS0003

Revision as of 09:00, 7 October 2008

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Copyright: ARM project http://www.metabolome.jp/
 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1831    1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    1.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -1.4709    0.0000 C   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 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 11  2  0  0  0  0
  1  2  1  0  0  0  0
 12 17  1  0  0  0  0
  1 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1  22
M  SMT   1  OCH3
M  SVB   1 22    2.0247   -0.6772
S  SKP  8
ID	FLICWXNS0003
KNApSAcK_ID	C00009750
NAME	Sepiol;7,2',3'-Trihydroxy-4'-methoxyisoflavene
CAS_RN	60434-16-4
FORMULA	C16H14O5
EXACTMASS	286.084123558
AVERAGEMASS	286.27936
SMILES	COc(c3)c(O)c(O)c(c3)C(C1)=Cc(c2)c(cc(O)c2)O1
M  END

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