Mol:FL1CA9NP0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
    2.0507    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0507   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6070   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1633   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1633    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6070    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7937   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3501   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2377   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3233   -0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2377   -1.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3233    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8759    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4286    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4286   -0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8759   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5338   -0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9812   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9811    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2292    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5338    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1633    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0016    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3141   -0.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5996   -0.9568    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 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2  8  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 15  1  0  0  0  0 
 14 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  26 
M  SMT   1 OCH3 
M  SBV   1 26   -5.9733    3.8283 
S  SKP  8 
ID	FL1CA9NP0002 
KNApSAcK_ID	C00007080 
NAME	Oaxacacin 
CAS_RN	88509-90-4 
FORMULA	C21H20O4 
EXACTMASS	336.136159128 
AVERAGEMASS	336.38109999999995 
SMILES	COc(c(C(=O)C=Cc(c3)cccc3)1)c(C=2)c(OC(C2)(C)C)cc(O)1 
M  END