Mol:BMCCID--l028

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 17 18  0  0  0  0  0  0  0  0999 V2000 
    5.2435    2.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6557    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2435    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.0605    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.9266    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.9266    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.0605    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1945    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1945    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9344   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9563   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6473   -1.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6691   -1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3601   -2.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.7926    0.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.6586    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  6  7  2  0  0  0  0 
  6  5  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4  9  1  0  0  0  0 
  8  7  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  2  2  0  0  0  0 
  2  1  1  0  0  0  0 
  1  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
S  SKP  7 
ID	BMCCID--l028 
NAME	Melatonin 
FORMULA	C13H16N2O2 
EXACTMASS	232.1211 
AVERAGEMASS	232.2784 
SMILES	COc(c2)cc(c(CCNC(C)=O)1)c(c2)nc1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C01598 
M  END