Mol:FL2FAAGS0012

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 42 46  0  0  0  0  0  0  0  0999 V2000 
    0.9737    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9737   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5300   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0863   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0863    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5300    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6426   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1989   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1989    0.1513    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.6426    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7550    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3220    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8890    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8890    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3220    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7550    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6426   -1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4174    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4560    1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5300   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6466    0.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.2784   -0.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.7483    0.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.2367    0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6085    0.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0723    0.1918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -2.1561    0.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7867   -0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4445   -0.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8449   -1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4173   -1.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4493   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9955   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6000   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0379   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5224   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5690   -1.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1311   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6466   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.0525   -1.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2736    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5316    1.8014    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  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 
  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 
  7 17  2  0  0  0  0 
 18  1  1  0  0  0  0 
 14 19  1  0  0  0  0 
  3 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 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 18  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 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 34  1  0  0  0  0 
 37 40  1  0  0  0  0 
 26 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  41  42 
M  SBL   1  1  45 
M  SMT   1  CH2OH 
M  SVB   1 45   -1.2736     1.131 
S  SKP  8 
ID	FL2FAAGS0012 
KNApSAcK_ID	C00008212 
NAME	Prunin 3''-p-coumarate 
CAS_RN	84813-73-0 
FORMULA	C30H28O12 
EXACTMASS	580.15807636 
AVERAGEMASS	580.53612 
SMILES	c(C=CC(=O)O[C@H]([C@@H]2O)[C@H](C(CO)O[C@@H](Oc(c5)cc(c4c(O)5)OC(CC(=O)4)c(c3)ccc(O)c3)2)O)(c1)ccc(O)c1 
M  END