Mol:FLIFHXNF0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 32  0  0  0  0  0  0  0  0999 V2000 
   -1.9669    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9669    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4106    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8543    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8543    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4106    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2980    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2583    0.4859    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.2583    1.1282    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.2980    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8144    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8144   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4092   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0040   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0040    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4092    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6662   -0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4362    1.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8146    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5778    1.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9554    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5778    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2053    0.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1123   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0040   -0.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0040   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9918   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7063   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 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 11  2  0  0  0  0 
  7 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22  2  1  0  0  0  0 
  8 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 
 13 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  27  28 
M  SBL   3  1  31 
M  SMT   3  OCH3 
M  SVB   3 31    0.9918   -1.0369 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  25  26 
M  SBL   2  1  29 
M  SMT   2  OCH3 
M  SVB   2 29    2.2409   -0.7282 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  23  24 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27    0.0606    0.1875 
S  SKP  8 
ID	FLIFHXNF0004 
KNApSAcK_ID	C00009585 
NAME	Neobanone;12a-Methoxyerosone 
CAS_RN	61419-05-4 
FORMULA	C21H18O7 
EXACTMASS	382.10525293 
AVERAGEMASS	382.36342 
SMILES	O=C(C34OC)c(c(OC3COc(c5)c4cc(OC)c(OC)5)1)cc(c2)c(oc2)c1 
M  END