Mol:FL5FACGS0095

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 44 48  0  0  0  0  0  0  0  0999 V2000
    5.2475   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619    1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619    0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -2.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -1.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538    1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    0.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -0.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -0.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657    0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5538    0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676    1.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 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 10  1  0  0  0  0
 14 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  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
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 29  1  0  0  0  0
 26 18  1  0  0  0  0
S  SKP  8
ID	FL5FACGS0095
KNApSAcK_ID	C00013867
NAME	Quercetin 7-(6''-galloylglucoside);2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-[[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one
CAS_RN	231289-25-1
FORMULA	C28H24O16
EXACTMASS	616.1064347199999
AVERAGEMASS	616.48056
SMILES	c(c1OC(O4)C(C(C(O)C(COC(=O)c(c5)cc(O)c(c(O)5)O)4)O)O)c(O2)c(C(=O)C(O)=C(c(c3)ccc(c3O)O)2)c(c1)O
M  END

</pre>