Mol:FL1C3ANS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 23  0  0  0  0  0  0  0  0999 V2000 
   -2.5101    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5101   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9538   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3975   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3975    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9538    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8412   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2849   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2712   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8273   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3883   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9493   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9493    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3883    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8273    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8412   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0662    0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9538   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2246    0.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5101   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5101    0.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2246    0.5549    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 11  2  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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  1 17  1  0  0  0  0 
  3 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  20 
M  SMT   1 ^OCH3 
M  SBV   1 20   -5.9636    2.7096 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  22 
M  SMT   2 OCH3 
M  SBV   2 22   -4.6883    2.9420 
S  SKP  8 
ID	FL1C3ANS0003 
KNApSAcK_ID	C00006950 
NAME	Kukulkanin A 
CAS_RN	124704-82-1 
FORMULA	C17H16O5 
EXACTMASS	300.099773622 
AVERAGEMASS	300.30593999999996 
SMILES	COc(c2)ccc(c2)C=CC(=O)c(c1)c(O)c(OC)c(O)c1 
M  END