Mol:FL7AAIGL0035

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 58 62  0  0  0  0  0  0  0  0999 V2000 
   -0.2038    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2038    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5106   -0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2251    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2251    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5106    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9396   -0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6541    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6541    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9396    1.5572    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    3.4306    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1451    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8595    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8595    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1451    2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4306    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4997    2.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7838    1.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5106   -0.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5245    1.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4534    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0408    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2424    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4489    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8615    1.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6599    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8169    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9366    1.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4894    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4139    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1451    3.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7033    3.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2415    1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3042   -0.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6139   -1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3641   -2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8940   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6723   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9222   -0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3922   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9250   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4996   -2.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8482   -2.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1246   -2.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.2415    2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.5280    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.5280    3.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8145    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1010    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1010    3.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3875    2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0940   -3.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1011   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8182   -2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6088   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6016   -1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1155   -1.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3115   -1.3465    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 
 14 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 15 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 20 33  1  0  0  0  0 
  8 34  1  0  0  0  0 
 35 36  1  1  0  0  0 
 36 37  1  1  0  0  0 
 38 37  1  1  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 35  1  0  0  0  0 
 40 41  1  0  0  0  0 
 35 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 37 44  1  0  0  0  0 
 38 34  1  0  0  0  0 
 24 18  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
 52 53  2  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 56 58  1  0  0  0  0 
 58 41  1  0  0  0  0 
 51 27  1  0  0  0  0 
S  SKP  8 
ID	FL7AAIGL0035 
KNApSAcK_ID	C00014825 
NAME	Malvidin 3,7-di-(6-malonylglucoside) 
CAS_RN	783287-55-8 
FORMULA	C35H39O23 
EXACTMASS	827.1882125540001 
AVERAGEMASS	827.6703600000001 
SMILES	OC(C(O)1)C(O)C(COC(CC(O)=O)=O)OC1Oc(c(c(c5)cc(c(O)c(OC)5)OC)4)cc(c3[o+1]4)c(cc(c3)OC(O2)C(C(C(C2COC(=O)CC(O)=O)O)O)O)O 
M  END