Mol:FL3FAACS0080

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 37 40  0  0  0  0  0  0  0  0999 V2000 
    1.5834    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8689    1.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1545    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1545   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8689   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5834   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5600    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2745    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2745   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5600   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8689   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3848    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0992    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8137    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8137    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0992    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3848    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4972    2.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5600   -1.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9650    1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0140    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6013   -0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8030   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0095   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4221    0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2205   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3774    0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4972   -0.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0500   -0.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9745   -1.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6046   -2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3911   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5942   -1.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1004    0.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3379    1.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5129    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1004    2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  3  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  4  1  0  0  0  0 
  5 11  2  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 15 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
  8 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 
 27 34  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 
 24  9  1  0  0  0  0 
 30 32  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 34 36  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 37  1  0  0  0  0 
S  SKP  8 
ID	FL3FAACS0080 
KNApSAcK_ID	C00014079 
NAME	2'',6''-Di-O-Acetyl isovitexin 
CAS_RN	172286-93-0 
FORMULA	C25H24O12 
EXACTMASS	516.126776232 
AVERAGEMASS	516.4508599999999 
SMILES	C(O1)(c(c4O)c(O)c(c(c4)2)C(=O)C=C(c(c3)ccc(c3)O)O2)C(C(C(C1COC(C)=O)O)O)OC(C)=O 
M  END