Mol:FL3FCACS0028

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -2.0347   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0347   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4784   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9221   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9221   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4784   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3658   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1905   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1905   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3658   -0.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3658   -2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0494    0.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4815    0.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6617    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4815    1.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -2.0494    1.8088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.8693    1.1782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.8774    2.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8944    1.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5255    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7673   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3535   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9397   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9397    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3535    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7673    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5255    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4784   -2.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3919   -0.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8918    0.6397    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  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
 13 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 12  1  1  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 13  6  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 21  9  1  0  0  0  0 
 24 27  1  0  0  0  0 
  3 28  1  0  0  0  0 
  1 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  32 
M  SMT   1  OCH3 
M  SVB   1 32   -2.3919   -0.2264 
S  SKP  8 
ID	FL3FCACS0028 
KNApSAcK_ID	C00006415 
NAME	Aciculatin 
CAS_RN	134044-97-6 
FORMULA	C22H22O8 
EXACTMASS	414.13146768 
AVERAGEMASS	414.40528000000006 
SMILES	C(=C4)(Oc(c(C4=O)3)c(c(cc(O)3)OC)[C@H](C2)O[C@@H](C)[C@@H](O)C(O)2)c(c1)ccc(c1)O 
M  END