Mol:FL7AAAGL0030

<pre>

Copyright: ARM project http://www.metabolome.jp/
 55 60  0  0  0  0  0  0  0  0999 V2000
   -1.5627    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    1.8736    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.2186    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    2.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    0.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    0.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -0.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -1.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    0.1979    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
 21 22  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 21  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 22 20  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 19  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 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 44  1  0  0  0  0
 47 50  1  0  0  0  0
 41 51  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 36 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  52  53
M  SBL   1  1  57
M  SMT   1 ^OCH3
M  SBV   1 57   -7.4201    6.1492
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  54  55
M  SBL   2  1  59
M  SMT   2 ^CH2OH
M  SBV   2 59   -7.1545    7.1216
S  SKP  8
ID	FL7AAAGL0030
KNApSAcK_ID	C00006769
NAME	Pelargonidin 3-(6''-ferulylglucoside)-5-glucoside
CAS_RN	168647-43-6
FORMULA	C37H39O18
EXACTMASS	771.213639444
AVERAGEMASS	771.69476
SMILES	OC(C1O)C(CO)OC(Oc(c62)cc(cc([o+1]c(c(c6)OC(O4)C(C(C(O)C4COC(C=Cc(c5)ccc(O)c(OC)5)=O)O)O)c(c3)ccc(c3)O)2)O)C1O
M  END

</pre>