Mol:FL5FAJGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 37  0  0  0  0  0  0  0  0999 V2000 
   -2.3972    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3972    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8409   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2846    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2846    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8409    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7283   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1720    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1720    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7283    1.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7283   -0.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3841    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9511    0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5180    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5180    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9511    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3841    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8409   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3841   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0081    0.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0849    0.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6296   -1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2579   -2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0585   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2579   -0.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6296   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8289   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5993   -1.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7910   -2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1063   -2.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6787   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9511    2.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2937    2.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0081    1.7282    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  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 22  1  1  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 26 19  1  0  0  0  0 
 16 32  1  0  0  0  0 
 15 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  33  34 
M  SBL   1  1  36 
M  SMT   1 OCH3 
M  SBV   1 36   -5.7012    5.4137 
S  SKP  8 
ID	FL5FAJGS0001 
KNApSAcK_ID	C00005769 
NAME	Mearnsitrin 
CAS_RN	30484-88-9 
FORMULA	C22H22O12 
EXACTMASS	478.111126168 
AVERAGEMASS	478.40288000000004 
SMILES	OC(C1OC(C3=O)=C(c(c4)cc(c(OC)c(O)4)O)Oc(c32)cc(cc2O)O)C(C(O)C(C)O1)O 
M  END