Mol:FLIA1ACS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -2.0043   -0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0043   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4480   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8917   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8917   -0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4480   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3354   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2209   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2209   -0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3354   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3354   -2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5604   -0.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2026    2.1449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.8082    1.6861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5513    1.0255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5444    0.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.0811    0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3861    1.4292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.6121    2.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8430    2.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1867    0.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7770   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7770   -2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3716   -2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9662   -2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9662   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3716   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5604   -2.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8592    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4022    2.3444    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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  1 12  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  1  0  0  0 
 16 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 13  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
  6 16  1  0  0  0  0 
  8 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 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 22  1  0  0  0  0 
 25 28  1  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  32 
M  SMT   1  CH2OH 
M  SVB   1 32   -0.8592     1.455 
S  SKP  8 
ID	FLIA1ACS0001 
KNApSAcK_ID	C00006094 
NAME	Puerarin;Kakonein 
CAS_RN	3681-99-0 
FORMULA	C21H20O9 
EXACTMASS	416.11073223799997 
AVERAGEMASS	416.37809999999996 
SMILES	c(c3[C@@H]([C@@H](O)4)OC(CO)[C@H](O)[C@@H]4O)(ccc(c32)C(C(=CO2)c(c1)ccc(O)c1)=O)O 
M  END