Mol:FL1DAAGS0003

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FL1DAAGS0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 33  0  0  0  0  0  0  0  0999 V2000 
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    1.0448    1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5475    2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.1301    2.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.8468   -0.1975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.3482   -0.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
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   -2.0625   -0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9956    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9814    1.0632    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  1  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
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 12 13  1  0  0  0  0 
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 15 16  2  0  0  0  0 
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  8 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
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 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
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 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 18  1  0  0  0  0 
 26 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  32 
M  SMT   1  CH2OH 
M  SVB   1 32   -2.9956    0.8955 
S  SKP  8 
ID	FL1DAAGS0003 
KNApSAcK_ID	C00007991 
NAME	Trilobatin 
CAS_RN	4192-90-9 
FORMULA	C21H24O10 
EXACTMASS	436.136946988 
AVERAGEMASS	436.40926 
SMILES	Oc(c3)ccc(c3)CCC(c(c2O)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O)=O 
M  END
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