Mol:FL5FADGS0017

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 
   -0.4856   -4.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0065   -4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6101   -4.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7217   -4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2296   -3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3741   -3.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3253   -3.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4368   -3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9447   -2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3411   -2.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7089   -4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0543   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6695   -1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7831   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2816   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6664   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5527   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1020   -5.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9244    0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2066   -4.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0623   -3.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6110    1.6386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    2.9201    2.1740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.3257    2.0041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.7276    2.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4184    1.6386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.0129    1.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.0129    2.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1403    1.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3290    2.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6308    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1446    0.9594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.8438    0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.4223    0.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0043    0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.3052    0.9594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.7266    0.7941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.5859    0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9648    1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7392    0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2039    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2039   -0.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4073   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0036    0.6331    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 
  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 
 19 15  1  0  0  0  0 
  4  3  1  0  0  0  0 
  1 20  1  0  0  0  0 
 21  8  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 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  1  0  0  0 
 34 35  1  1  0  0  0 
 36 35  1  1  0  0  0 
 36 37  1  0  0  0  0 
 37 32  1  0  0  0  0 
 32 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 36 40  1  0  0  0  0 
 33 19  1  0  0  0  0 
 38 26  1  0  0  0  0 
 35 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 16 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  41  42 
M  SBL   2  1  45 
M  SMT   2  CH2OH 
M  SVB   2 45    3.3572     0.465 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  43  44 
M  SBL   1  1  47 
M  SMT   1  OCH3 
M  SVB   1 47    0.3688    1.0759 
S  SKP  8 
ID	FL5FADGS0017 
KNApSAcK_ID	C00005564 
NAME	Isorhamnetin 4'-neohesperidoside;Crosatoside A;Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucoside 
CAS_RN	139742-27-1 
FORMULA	C28H32O16 
EXACTMASS	624.1690349759999 
AVERAGEMASS	624.54408 
SMILES	[C@H](OC([C@H](Oc(c3)c(OC)cc(C(O5)=C(C(=O)c(c54)c(cc(c4)O)O)O)c3)2)C(O)[C@@H](O)[C@H](O2)CO)([C@H]1O)OC(C)[C@H]([C@H]1O)O 
M  END