Mol:FL5FFGNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -2.4197   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4197   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8634   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3070   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3070   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8634    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1944   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1944   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3617    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9286   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4956    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4956    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9286    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3617    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8634   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8634    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0624   -0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9286    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7769    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2768    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6716   -1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5377   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0624    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7769    0.7145    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 
  9 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 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
  6 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  26  27 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28    2.0624     1.127 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  24  25 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26    0.0044   -1.0246 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24   -2.7769    0.4428 
S  SKP  8 
ID	FL5FFGNS0002 
KNApSAcK_ID	C00004842 
NAME	Hibiscetin 3,7,4'-trimethyl ether 
CAS_RN	71149-61-6 
FORMULA	C18H16O9 
EXACTMASS	376.07943210999997 
AVERAGEMASS	376.31424 
SMILES	c(OC)(c(O)1)c(O)cc(C(O2)=C(C(c(c(O)3)c2c(c(OC)c3)O)=O)OC)c1 
M  END