Mol:FL2F1CGS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 34  0  0  0  0  0  0  0  0999 V2000 
   -0.7681   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7681   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2118   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3445   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3445   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2118    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9008   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4571   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4571   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9008    0.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0132    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5802   -0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1472    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1472    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5802    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0132    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9008   -1.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7140    1.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3242    0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5257    1.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3269   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9806   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4820   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9624   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3505    0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8598   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7140   -0.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5204   -0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1964   -0.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6367    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4336    0.4447    0.0000 O   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  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 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 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 19  1  0  0  0  0 
 26 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  33 
M  SMT   1 ^CH2OH 
M  SBV   1 33   -6.2952    6.5722 
S  SKP  8 
ID	FL2F1CGS0003 
KNApSAcK_ID	C00008279 
NAME	Isocoreopsin 
CAS_RN	30382-18-4 
FORMULA	C21H22O10 
EXACTMASS	434.121296924 
AVERAGEMASS	434.39338 
SMILES	c(c1)c(C(C4)Oc(c3C(=O)4)cc(cc3)OC(O2)C(O)C(O)C(O)C2CO)cc(c(O)1)O 
M  END