Mol:BMSUPnN0CC01

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BMSUPnN0CC01.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 30  0  0  1  0  0  0  0  0999 V2000 
    4.5981   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.7321   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.7321   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    4.5981   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.4641   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    7.1962    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    6.3301    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    5.4641    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.4641    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  5 22  1  6  0  0  0 
  5  4  1  0  0  0  0 
  4  3  1  0  0  0  0 
  3  2  1  0  0  0  0 
  2  1  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 20  1  6  0  0  0 
  4 21  1  1  0  0  0 
  2 13  1  1  0  0  0 
  6 23  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 19  2  0  0  0  0 
  1 27  1  6  0  0  0 
 10 27  1  6  0  0  0 
 10  9  1  0  0  0  0 
  9  8  1  0  0  0  0 
  8  7  1  0  0  0  0 
  7 28  1  0  0  0  0 
 11 28  1  1  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 29  1  0  0  0  0 
  9 26  1  1  0  0  0 
  8 16  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 25  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7 24  1  1  0  0  0 
S  SKP  7 
ID	BMSUPnN0CC01 
NAME	Chitin 
FORMULA	C16H28N2O11 
EXACTMASS	424.1693 
AVERAGEMASS	424.4004 
SMILES	OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)[C@@H]1O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](NC(C)=O)[C@H](O)O2 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C00461 
M  END
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