Mol:FLID3ANS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 27  0  0  0  0  0  0  0  0999 V2000 
   -1.3712    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3712    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8708    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3703    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3703    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8708    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1301    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6306    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6306    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1301    1.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2503   -0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8250   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0600   -0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1646   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7393   -0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9744   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6347    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3939   -0.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1506    0.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8708    1.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3277    1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1527    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1527   -1.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3558   -1.5806    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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 12 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 13  1  0  0  0  0 
  7 18  1  6  0  0  0 
  8 19  1  6  0  0  0 
  6 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 15 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  24 
M  SMT   1 ^OCH3 
M  SBV   1 24   -6.8820    6.0410 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  26 
M  SMT   2 OCH3 
M  SBV   2 26   -6.5122    4.8286 
S  SKP  8 
ID	FLID3ANS0001 
KNApSAcK_ID	C00002536 
NAME	4-Hydroxyhomopterocarpin;Melilotocarpan A 
CAS_RN	61135-95-3 
FORMULA	C17H16O5 
EXACTMASS	300.099773622 
AVERAGEMASS	300.30593999999996 
SMILES	COc(c4)cc(O1)c(c4)C([H])(C3)C([H])1c(c2)c(O3)c(O)c(OC)c2 
M  END