Mol:FL631GNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -2.2456    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2456    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7070    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1685    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1685    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7070    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6300    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0915    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0915    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6300    1.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7838    1.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3881    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9328    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4775    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4775    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9328    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3881    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9328    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3304   -0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0217    2.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0217    1.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3304   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0923   -1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9966   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9966   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5925   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1884   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1884   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5925   -0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5925   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7838   -2.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7838   -0.8517    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 
 16 18  1  0  0  0  0 
  8 19  1  1  0  0  0 
 15 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  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 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 26 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 28 32  1  0  0  0  0 
S  SKP  8 
ID	FL631GNS0003 
KNApSAcK_ID	C00008894 
NAME	Robinetinidol 3-O-gallate 
CAS_RN	126999-62-0 
FORMULA	C22H18O10 
EXACTMASS	442.089996796 
AVERAGEMASS	442.37232000000006 
SMILES	Oc(c(O)1)cc(C(=O)OC(C3c(c4)cc(O)c(O)c(O)4)Cc(c(O3)2)ccc(c2)O)cc(O)1 
M  END