Mol:FLIAAANP0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -1.4862    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4862    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9299    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3736    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3736    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9299    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1827    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7390    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7390    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1827    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2951    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2951    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8899   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4847    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4847    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8899    1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1827    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9299    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0425    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5988    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5988    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0425    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7427    2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0789    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8899   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4841   -1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4841   -1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0783   -2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8899   -2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0789   -0.2357    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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 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 
  3 18  1  0  0  0  0 
  1 19  1  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  2  1  0  0  0  0 
 20 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 13 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 14 30  1  0  0  0  0 
S  SKP  8 
ID	FLIAAANP0004 
KNApSAcK_ID	C00009513 
NAME	Chandalone 
CAS_RN	22263-55-4 
FORMULA	C25H24O5 
EXACTMASS	404.162373878 
AVERAGEMASS	404.45506 
SMILES	c(c12)c(O4)c(C=CC4(C)C)c(c(C(=O)C(c(c3)cc(c(c3)O)CC=C(C)C)=CO2)1)O 
M  END