Mol:BMMCAS--k015

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 36 40  0  0  1  0  0  0  0  0999 V2000 
   -1.4214   -1.6519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.7137   -2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0030   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4390    0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2135   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.4187   -0.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.6935   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0030   -0.8256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.0071    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6967    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7137   -0.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    0.7198   -0.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    1.4447   -0.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.2493   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0822    0.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4390    0.8470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    0.7199    0.4252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.4345    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2154    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2128    2.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4442    2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9554    2.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6397    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7115   -2.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9425    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0775    0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0928    1.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2259    1.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1681   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6961   -1.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1689   -2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8627   -2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0177    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7033   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8627   -1.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8312   -0.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  6 11  1  0  0  0  0 
  1  6  1  0  0  0  0 
  1  2  1  4  0  0  0 
  2  3  1  0  0  0  0 
  3  8  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  4  0  0  0 
  7 26  1  0  0  0  0 
 11  8  1  0  0  0  0 
  8 12  1  0  0  0  0 
 17  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 10  1  4  0  0  0 
 12 17  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 16 15  1  4  0  0  0 
 16 17  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 23  1  4  0  0  0 
  3 24  2  0  0  0  0 
  4 25  1  0  0  0  0 
 25 27  1  0  0  0  0 
 25 28  2  0  0  0  0 
  5 30  1  4  0  0  0 
  1 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
  8 33  1  4  0  0  0 
 12 34  1  4  0  0  0 
 13 34  1  4  0  0  0 
 14 35  2  0  0  0  0 
 14 36  1  0  0  0  0 
S  SKP  7 
ID	BMMCAS--k015 
NAME	Limonoic acid 
FORMULA	C26H34O10 
EXACTMASS	506.2151 
AVERAGEMASS	506.5421 
SMILES	[C@](C)([C@](O5)3[C@@H](C(O)=O)5)([C@@H](O)c(c4)coc4)CC[C@@H]([C@@](C)32)[C@]([C@H]1CC(=O)2)(CO)[C@@H](OC1(C)C)CC(O)=O 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C01593 
M  END