Mol:FL7AACGL0123

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 51 57  0  0  0  0  0  0  0  0999 V2000 
   -0.2500    0.8250   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9645    0.4125   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2500    1.6500   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6790    0.8250   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9645   -0.4125   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4645    2.0626   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9645    2.0625   -7.9733 O   0  3  0  0  0  5  0  0  0  0  0  0 
   -1.6790    1.6500   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3935    0.4125   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6790   -0.8250   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4644    2.8875   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1790    1.6500   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3935    2.0625   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3935   -0.4125   -7.9733 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1080    0.8250   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6790   -1.6500   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1790    3.3001   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8934    2.0625   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1079    1.6501   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9644   -2.0626   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3935   -2.0626   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8935    2.8875   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1789    4.1251   -7.9733 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8224    2.0626   -7.9733 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9645   -2.8876   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3935   -2.8876   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6079    3.3000   -7.9733 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6789   -3.3001   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6790   -4.1251   -7.9733 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4472    1.2274   -7.7738 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1623    0.2349   -6.4550 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6856    0.8642   -6.4550 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9990    0.5973   -6.4550 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3365    0.5901   -6.4550 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8180    0.1085   -6.4550 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4186    0.4255   -6.4550 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8224    0.6159   -6.4550 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4288    0.9004   -6.4550 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0158   -0.2193   -6.4550 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0158   -0.9082   -6.4550 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6220    0.1776   -6.4550 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7258   -2.3618    7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1122   -1.6925    7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3693   -1.9049    7.9733 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6216   -1.6925    7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2351   -2.3618    7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9782   -2.1495    7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7161   -3.3342    7.5436 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5032   -2.9401    7.9733 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4413   -2.1491    7.9733 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9569   -1.7803   -7.9733 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0 
  1  3  1  0 
  2  4  1  0 
  2  5  1  0 
  3  6  1  0 
  3  7  2  0 
  4  8  2  0 
  4  9  1  0 
  5 10  2  0 
  6 11  1  0 
  6 12  2  0 
  7  8  1  0 
  8 13  1  0 
  9 14  1  0 
  9 15  2  0 
 10 14  1  0 
 10 16  1  0 
 11 17  2  0 
 12 18  1  0 
 13 19  2  0 
 15 19  1  0 
 16 20  2  0 
 16 21  1  0 
 17 22  1  0 
 17 23  1  0 
 18 22  2  0 
 19 24  1  0 
 20 25  1  0 
 21 26  2  0 
 22 27  1  0 
 25 28  2  0 
 26 28  1  0 
 28 29  1  0 
 31 32  1  0 
 32 33  1  0 
 34 33  1  0 
 34 35  1  1 
 36 35  1  1 
 31 36  1  1 
 31 37  1  0 
 32 38  1  0 
 36 39  1  0 
 39 40  1  0 
 30 33  1  0 
 34 41  1  0 
 41  1  1  0 
 43 42  1  1 
 43 44  1  0 
 44 45  1  0 
 46 45  1  0 
 46 47  1  1 
 47 42  1  1 
 42 48  1  0 
 47 49  1  0 
 46 50  1  0 
 45 51  1  0 
 40 43  1  0 
M  CHG  1   7   1 
S  SKP  9 
AUTODRAW	FALSE 
ID	FL7AACGL0123 
KNApSAcK_ID	 
NAME	Pyranocyanin C 
CAS_RN	487021-49-8 
FORMULA	C35H35O16 
EXACTMASS	711.192510072 
AVERAGEMASS	711.6428 
SMILES	C(C(Oc(c(c(c7)cc(c(c7)O)O)5)c(c43)C=C(c(c6)ccc(O)c6)Oc3cc(O)cc4[o+1]5)1)(C(O)C(O)C(COC(C2O)OC(C(O)C2O)C)O1)O 
M  END