Mol:FL4DDANS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.2001   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6792   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1583   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1583    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6792    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2001    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6374   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1166   -0.4820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.1166    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.6374    0.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4038    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6373   -1.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9382    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4725    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4725    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9382    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4038    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7205    0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0060    1.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7205    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1335   -0.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4190   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2819   -1.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7148   -2.2132    0.0000 C   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 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  4  1  0  0  0  0 
  9 11  1  6  0  0  0 
  7 12  2  0  0  0  0 
 11 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 11  1  0  0  0  0 
  6 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25    0.2819   -1.3118 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23   -2.1335   -0.9329 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21     2.006    1.3449 
S  SKP  8 
ID	FL4DDANS0003 
KNApSAcK_ID	C00008560 
NAME	7-Hydroxy-3,5,4'-trimethoxyflavanone 
CAS_RN	148645-97-0 
FORMULA	C18H18O6 
EXACTMASS	330.110338308 
AVERAGEMASS	330.33191999999997 
SMILES	O(c12)[C@H](c(c3)ccc(OC)c3)[C@H](C(c(c(OC)cc(O)c2)1)=O)OC 
M  END