Mol:FL5FDCNI0003

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 35  0  0  0  0  0  0  0  0999 V2000 
   -1.1294   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1294   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5731   -1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0168   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0168   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5731    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5395   -1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0958   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0958   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5395    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5395   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6519    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2188   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7858    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7858    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2188    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6519    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5731   -1.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3526    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6855    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2188    1.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5731    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1292    0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1292    1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6853    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5731    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6855   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2416   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7977   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3526   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7977   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9618   -1.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8278   -1.9633    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 
  1 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
  6 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
  2 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
  8 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  34 
M  SMT   1  OCH3 
M  SVB   1 34     1.306   -1.1483 
S  SKP  8 
ID	FL5FDCNI0003 
KNApSAcK_ID	C00005032 
NAME	Broussoflavonol B 
CAS_RN	99217-70-6 
FORMULA	C26H28O7 
EXACTMASS	452.18350325 
AVERAGEMASS	452.49631999999997 
SMILES	C(C)(C)=CCc(c(O)3)c(c(c(O)c3CC=C(C)C)1)OC(c(c2)ccc(O)c(O)2)=C(OC)C1=O 
M  END