Mol:FL3FAAGS0035

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 42 46  0  0  0  0  0  0  0  0999 V2000 
    0.5335   -1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5335   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0898   -2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6461   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6461   -1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0898   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2024   -2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7587   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7587   -1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2024   -0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2024   -2.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3148   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8818   -1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4488   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4488   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8818    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3148   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0226   -0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0898   -2.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.0156    0.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3351   -0.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.9005   -1.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.2745   -1.2464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6706   -1.2399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.1095   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7488   -1.0305    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.2235   -1.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5781   -1.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9159   -1.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8812   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8835   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4404    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.0156    1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4404    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4030   -1.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.0156    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4404    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8652    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8652    1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4404    2.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9893   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3223    0.4476    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  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 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 18  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 33 34  2  0  0  0  0 
 30 35  2  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 34  1  0  0  0  0 
 27 30  1  0  0  0  0 
 32 37  1  0  0  0  0 
 34 40  1  0  0  0  0 
 26 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  41  42 
M  SBL   1  1  45 
M  SMT   1  CH2OH 
M  SVB   1 45   -1.9893   -0.2975 
S  SKP  8 
ID	FL3FAAGS0035 
KNApSAcK_ID	C00004171 
NAME	Apigenin 7-(4''-E-p-coumarylglucoside) 
CAS_RN	105815-91-6 
FORMULA	C30H26O12 
EXACTMASS	578.1424262959999 
AVERAGEMASS	578.5202400000001 
SMILES	O[C@H]([C@@H]1O)[C@@H](OC(C=Cc(c5)ccc(c5)O)=O)C(O[C@H]1Oc(c4)cc(c(c43)C(=O)C=C(O3)c(c2)ccc(O)c2)O)CO 
M  END