Mol:FL4DAGNSS001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 38 41  0  0  0  0  0  0  0  0999 V2000 
   -2.4830   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9622   -0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4413   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4413   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9622    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4830   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9204   -0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3995   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3995   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9204    0.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9204   -1.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9622   -1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9898    0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0436   -1.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1802    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7089   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2376    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2376    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7089    1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1802    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3846   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0641   -2.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7663    1.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7089    1.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7089    2.1948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2786    2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0835    2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7089    2.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7663   -0.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1044   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4187   -2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0471   -2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3614   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0471   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4187   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3613   -0.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9898   -1.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3613   -2.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  3  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  4  1  0  0  0  0 
  7 11  2  0  0  0  0 
  2 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 18 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 28  1  0  0  0  0 
 17 29  1  0  0  0  0 
 21 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 34 36  1  0  0  0  0 
 33 37  1  0  0  0  0 
 32 38  1  0  0  0  0 
S  SKP  8 
ID	FL4DAGNSS001 
KNApSAcK_ID	C00008747 
NAME	Myricatin 
CAS_RN	87338-96-3 
FORMULA	C22H16O15S 
EXACTMASS	552.020990532 
AVERAGEMASS	552.4194400000001 
SMILES	Oc(c(O)4)cc(cc(O)4)C(=O)OC(C1c(c3)cc(OS(O)(=O)=O)c(O)c3O)C(=O)c(c2O)c(cc(c2)O)O1 
M  END