Mol:FL3FGLNS0002

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 30  0  0  0  0  0  0  0  0999 V2000 
   -3.0294   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4089   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9547   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1209    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7415    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1957    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6667    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8330    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4535    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9077    1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1830    0.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6196    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1567    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3261    3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9585    3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4215    3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2520    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3344   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1280    4.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7149    1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7938   -1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1180   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7195   -0.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6854   -0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6190    4.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9118    4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6772    0.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4333    1.1865    0.0000 C   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 
  9 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 
  3 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  27  28 
M  SBL   4  1  29 
M  SMT   4  OCH3 
M  SVB   4 29   -1.2281    1.0455 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  25  26 
M  SBL   3  1  27 
M  SMT   3  OCH3 
M  SVB   3 27    2.0624    0.2661 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.4197      0.77 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23   -2.7769   -0.3996 
S  SKP  8 
ID	FL3FGLNS0002 
KNApSAcK_ID	C00003966 
NAME	Agecorynin D;2-(2,4-Dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one 
CAS_RN	77053-48-6 
FORMULA	C19H18O9 
EXACTMASS	390.095082174 
AVERAGEMASS	390.34082 
SMILES	c(c(C(O2)=CC(c(c3O)c2c(c(c3OC)OC)OC)=O)1)(O)cc(O)c(OC)c1 
M  END