Mol:FL3FAAGS0063

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 34  0  0  0  0  0  0  0  0999 V2000 
   -2.5057   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5057   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7913   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0768   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0768   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7913   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3623   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3521   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3521   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3623   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0666   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7811   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4956   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4956    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7811    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0666    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3623   -2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7913   -2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2418    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8063    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2418    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2253   -0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4698    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4698    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0968    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7898    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1049    1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6230    1.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0968    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4518    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  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  2  0  0  0  0 
  6  1  1  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 
  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 
  3 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
 20 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 20  1  0  0  0  0 
 24 27  1  6  0  0  0 
 27 28  1  0  0  0  0 
 25 29  1  1  0  0  0 
 26 30  1  6  0  0  0 
S  SKP  8 
ID	FL3FAAGS0063 
KNApSAcK_ID	C00013613 
NAME	Pinnatifinoside A;(2R,3S,4S,5R)-4,5-Dihydro-3,4,5'-trihydroxy-5-(hydroxymethyl)-2'-(4-hydroxyphenyl)-spiro[furan-2(3H),8'(9'H)-[4H]furo[2,3-h][1]benzopyran]-4'-one 
CAS_RN	366472-57-3 
FORMULA	C21H18O9 
EXACTMASS	414.095082174 
AVERAGEMASS	414.36222 
SMILES	O(c25)CC(C1O)(c2c(c4c(O)c5)OC(=CC4=O)c(c3)ccc(O)c3)OC(C1O)CO 
M  END