Mol:FLIF1LGF0001

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 41 46  0  0  0  0  0  0  0  0999 V2000 
   -2.1595    2.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9426    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4325    0.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.9041    0.7410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.5692    1.1583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.1163    1.4131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.6328    1.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9824    1.1183    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -4.0477    0.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3584    0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0820    0.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5112    0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0451    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6012    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6012   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1779   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7546   -0.6481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.7546    0.0178    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.1779    0.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5110   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0451   -0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1779   -1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3310   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3310   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8823   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4337   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4337   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8823   -0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5605    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0885    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7273    1.0344    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.9886    0.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9081    0.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3314    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6026    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5573    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7005    2.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4337   -1.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4337   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4435   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1580   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  1  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  3  1  0  0  0  0 
  3  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6  1  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  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 14  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
 16 22  2  0  0  0  0 
 17 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 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  2 29  2  0  0  0  0 
 13 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 12  1  0  0  0  0 
 28 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 18  1  0  0  0  0 
 31  2  1  0  0  0  0 
  2 35  1  0  0  0  0 
 35  1  1  0  0  0  0 
  8 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 26 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 25 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  36  37 
M  SBL   3  1  41 
M  SMT   3  CH2OH 
M  SVB   3 41   -3.7589     1.225 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  40  41 
M  SBL   2  1  45 
M  SMT   2  OCH3 
M  SVB   2 45    2.4435    -2.095 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  38  39 
M  SBL   1  1  43 
M  SMT   1  OCH3 
M  SVB   1 43    3.6278   -1.8238 
S  SKP  8 
ID	FLIF1LGF0001 
KNApSAcK_ID	C00010176 
NAME	Amorphigenin O-glucoside 
CAS_RN	23708-98-7 
FORMULA	C29H32O12 
EXACTMASS	572.189376488 
AVERAGEMASS	572.55718 
SMILES	C(O)C(O1)[C@@H]([C@H](O)[C@H](O)[C@@H]1OCC(C(O6)Cc(c65)c(c2cc5)OC(C3)C(c(c4)c(cc(OC)c4OC)O3)C2=O)=C)O 
M  END