Mol:FL7AACGL0010

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 44 48  0  0  0  0  0  0  0  0999 V2000 
   -3.6402    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6402    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9258   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2113    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2113    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9258    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4969   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7825    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7825    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4969    1.3496    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   -0.0683    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6599    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3880    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3880    2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6599    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0683    2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1159    2.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3544    1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9258   -1.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0271   -0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6599    3.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2144   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3751   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2075   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4036   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2144   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0184   -1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1836   -3.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7037   -2.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1101   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7338   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5002   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3011   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6568    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9920   -0.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3691   -0.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0839   -0.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8289   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2003   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3109    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9485    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3544    0.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2563   -3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5317   -3.2159    0.0000 O   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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 14 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 22  1  1  0  0  0 
 23 28  1  0  0  0  0 
 24 29  1  0  0  0  0 
 26 20  1  0  0  0  0 
 30 31  1  1  0  0  0 
 31 32  1  1  0  0  0 
 33 32  1  1  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 30  1  0  0  0  0 
 30 36  1  0  0  0  0 
 31 37  1  0  0  0  0 
 33 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 25 36  1  0  0  0  0 
 40 41  2  0  0  0  0 
 40 42  1  0  0  0  0 
 34 40  1  0  0  0  0 
 43 44  1  0  0  0  0 
 22 43  1  0  0  0  0 
M  CHG  1  10   1 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  40  41  42 
M  SBL   1  1  46 
M  SMT   1  COOH 
M  SBV   1  46   -0.6541   -0.2166 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  43  44 
M  SBL   2  1  48 
M  SMT   2 ^ CH2OH 
M  SBV   2  48    0.0419    0.6696 
S  SKP  5 
ID	FL7AACGL0010 
FORMULA	C27H29O17 
EXACTMASS	625.140474502 
AVERAGEMASS	625.50896 
SMILES	Oc(c(O)1)ccc(c(c(OC(C4OC(O5)C(O)C(C(C5C(O)=O)O)O)OC(CO)C(C(O)4)O)3)[o+1]c(c2c3)cc(O)cc2O)c1 
M  END