Mol:FLIHBCNF0001

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 34  0  0  0  0  0  0  0  0999 V2000 
   -1.2648    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2648    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7085    0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1522    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1522    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7085    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4041    0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9604    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9604    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4041    1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5165    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5165   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1113   -0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7061   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7061    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1113    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5165    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8757    1.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2533    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8757    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2541   -1.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9371   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2165   -0.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8954    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2165    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2165    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0323    0.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6822   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1449    0.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4304   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  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 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 14  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
  7 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3 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  27  28 
M  SBL   1  1  31 
M  SMT   1 OCH3 
M  SBV   1 31   -6.7708    4.4300 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  29  30 
M  SBL   2  1  33 
M  SMT   2 OCH3 
M  SBV   2 33   -6.7708    4.4300 
S  SKP  8 
ID	FLIHBCNF0001 
KNApSAcK_ID	C00009791 
NAME	Glabrescin 
CAS_RN	65893-96-1 
FORMULA	C23H20O7 
EXACTMASS	408.120902994 
AVERAGEMASS	408.40070000000003 
SMILES	c(c5)(ccc(c54)OCO4)C(=C(OC)1)C(=O)Oc(c2)c(c(c(C3)c2OC(C(C)=C)3)OC)1 
M  END