Mol:BMMCBZ4Sd003

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Copyright: ARM project http://www.metabolome.jp/
 15 15  0  0  1  0  0  0  0  0999 V2000
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  3  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
    3.7321    0.0000    0.0000 C   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
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 O   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
    3.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  1  1  0  0  0  0
  2 12  1  4  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  6 15  1  0  0  0  0
S  SKP  7
ID	BMMCBZ4Sd003
NAME	3-(3,5-Diiodo-4-hydroxy-phenyl)-lactic acid
FORMULA	C9H8I2O4
EXACTMASS	433.8511
AVERAGEMASS	433.9669
SMILES	OC(=O)C(O)Cc(c1)cc(I)c(O)c(I)1
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C04367
M  END

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