Mol:FL63AGNS0010

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 44 48  0  0  0  0  0  0  0  0999 V2000 
   -2.2069    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2069   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6683   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1298   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1298    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6683    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5913   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0528   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0528    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5913    0.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7451    0.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4268    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9715    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5162    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5162    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9715    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4268    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6683   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9715    2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3692   -0.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3713   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0957   -2.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1089   -2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6543   -3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1997   -2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1997   -2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6543   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1089   -2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7451   -1.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7451   -3.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6543   -3.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0604    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0604    0.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4717    2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8057    3.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2887    2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5906    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1942    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4960    2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1942    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5906    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4960    3.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0996    2.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4960    1.5510    0.0000 O   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 
  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 
  1 11  1  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 
  3 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 26 29  1  0  0  0  0 
 25 30  1  0  0  0  0 
 28 21  1  0  0  0  0 
 24 31  1  0  0  0  0 
  8 20  1  6  0  0  0 
 15 32  1  0  0  0  0 
 14 33  1  0  0  0  0 
 19 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 41 36  1  0  0  0  0 
 38 42  1  0  0  0  0 
 39 43  1  0  0  0  0 
 40 44  1  0  0  0  0 
S  SKP  8 
ID	FL63AGNS0010 
KNApSAcK_ID	C00008888 
NAME	Epigallocatechin 3,3',-di-O-gallate 
CAS_RN	89013-66-1 
FORMULA	C29H22O15 
EXACTMASS	610.095870034 
AVERAGEMASS	610.4759799999999 
SMILES	c(c(O)1)c(O2)c(CC(OC(c(c5)cc(c(c5O)O)O)=O)C2c(c3)cc(OC(c(c4)cc(c(c4O)O)O)=O)c(O)c3O)c(O)c1 
M  END