Mol:FL5FAGGS0013

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 44 48  0  0  0  0  0  0  0  0999 V2000 
   -3.6883    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6883   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1320   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5757   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5757    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1320    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0194   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4631   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4631    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0194    0.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0194   -0.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7626    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1956    0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3714    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3714    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1956    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7626    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1320   -1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9782    1.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1832    0.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8998   -0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1956    2.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1530   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7812   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5818   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7812   -0.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1530   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3522   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1226   -0.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3143   -2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6296   -2.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2021   -1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9382    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3591   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6632   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2714   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5755   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2714   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6632   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5752    0.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1832   -0.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5752   -1.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7263   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7263    0.0451    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 
  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 
 20  1  1  0  0  0  0 
 21  8  1  0  0  0  0 
  4  3  1  0  0  0  0 
 16 22  1  0  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 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 23  1  1  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 27 21  1  0  0  0  0 
 14 33  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 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 
 38 40  1  0  0  0  0 
 37 41  1  0  0  0  0 
 36 42  1  0  0  0  0 
 29 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 34  1  0  0  0  0 
S  SKP  8 
ID	FL5FAGGS0013 
KNApSAcK_ID	C00006042 
NAME	Desmanthin 1 
CAS_RN	56939-52-7 
FORMULA	C28H24O16 
EXACTMASS	616.1064347199999 
AVERAGEMASS	616.48056 
SMILES	C(OC(C4OC(c(c5)cc(O)c(O)c(O)5)=O)OC(C(C4O)O)C)(C(=O)2)=C(Oc(c3)c2c(O)cc3O)c(c1)cc(c(c(O)1)O)O 
M  END