Mol:FLIA1CGS0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -1.5562    0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9999    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4436    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1125    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1125   -0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6893   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2660   -0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2660    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6893    0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9997   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4436   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6893   -1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8423   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8423   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3937   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9450   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9450   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3937   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6601    0.6828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.3138    0.2258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.8153    0.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.2956    0.4139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.6837    0.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1931    0.5917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.3906    1.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8536    0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5296   -0.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4964   -0.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4523    1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1281    1.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8110   -1.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6771   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  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 
  9  4  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  5  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  1  1  0  0  0 
 20 21  1  1  0  0  0 
 22 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22  1  1  0  0  0  0 
 17 28  1  0  0  0  0 
 24 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 16 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  29  30 
M  SBL   2  1  32 
M  SMT   2  CH2OH 
M  SVB   2 32   -2.9099    1.1677 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  34 
M  SMT   1  OCH3 
M  SVB   1 34    3.1391   -1.2761 
S  SKP  8 
ID	FLIA1CGS0006 
KNApSAcK_ID	C00010160 
NAME	Calycosin 7-O-galactoside 
CAS_RN	114272-30-9 
FORMULA	C22H22O10 
EXACTMASS	446.121296924 
AVERAGEMASS	446.40408 
SMILES	[C@@H](Oc(c4)ccc(c43)C(C(=CO3)c(c2)ccc(c2O)OC)=O)([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O 
M  END