Mol:FL4DAAGS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 34  0  0  0  0  0  0  0  0999 V2000 
   -1.9023    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3814    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8605    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8605    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3814    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9023    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3396    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1813    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1813    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3396    1.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3396   -0.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7610    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2897    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8184    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8184    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2897    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7610    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4355    1.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6495   -0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3471    2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3814   -0.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5413   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0767   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9069   -1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0767   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5413   -0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7112   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3677   -0.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6789   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9476   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4355   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  3  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  4  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  6  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 
  6 18  1  0  0  0  0 
  8 19  1  1  0  0  0 
 15 20  1  0  0  0  0 
  2 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 
S  SKP  8 
ID	FL4DAAGS0004 
KNApSAcK_ID	C00008672 
NAME	Engeletin 
CAS_RN	572-31-6 
FORMULA	C21H22O10 
EXACTMASS	434.121296924 
AVERAGEMASS	434.39338 
SMILES	C(C(=O)3)(C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)OC(O1)C(O)C(O)C(O)C(C)1 
M  END