Mol:FL7AACGL0051

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 55 60  0  0  0  0  0  0  0  0999 V2000 
   -1.0564   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0564   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5001   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0562   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0562   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5001    0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6125   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1688   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1688   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6125    0.1152    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    1.7249    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2919   -0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8589    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8589    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2919    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7249    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6125    0.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4257    1.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5001   -1.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5849   -1.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2919    1.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6589   -2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2877   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7532   -2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2374   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6122   -1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0798   -2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1727   -2.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8663   -2.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4469   -2.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5447   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8454   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5446   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1231   -1.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7051   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0060   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4275   -1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2868   -1.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6656   -0.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7093   -1.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5447   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1944   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7197   -0.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1872    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6514    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6514    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0853    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0853    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6514    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2176    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2176    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6514    2.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7832    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0687   -1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7832   -2.1743    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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  9 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 
  1 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20  8  1  0  0  0  0 
 15 21  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 25 19  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  1  0  0  0 
 34 35  1  1  0  0  0 
 36 35  1  1  0  0  0 
 36 37  1  0  0  0  0 
 37 32  1  0  0  0  0 
 32 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 36 40  1  0  0  0  0 
 33 20  1  0  0  0  0 
 31 41  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 41  1  0  0  0  0 
 42 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  2  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 51 46  1  0  0  0  0 
 49 52  1  0  0  0  0 
 50 53  1  0  0  0  0 
 35 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  54  55 
M  SBL   1  1  59 
M  SMT   1 CH2OH 
M  SBV   1 59   -4.8549    3.4522 
S  SKP  8 
ID	FL7AACGL0051 
KNApSAcK_ID	C00006822 
NAME	Gentiocyanin A;Cyanidin 3-glucoside-5-(6-caffeoylglucoside) 
CAS_RN	170663-59-9 
FORMULA	C36H37O19 
EXACTMASS	773.192904002 
AVERAGEMASS	773.66758 
SMILES	C(COC(C=Cc(c6)ccc(c(O)6)O)=O)(C(O)1)OC(Oc(c2)c(c4)c([o+1]c(c(OC(O5)C(C(O)C(C(CO)5)O)O)4)c(c3)ccc(O)c(O)3)cc2O)C(O)C(O)1 
M  END