Mol:FL5FAAGS0094

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 53 58  0  0  0  0  0  0  0  0999 V2000
   -0.3195    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    1.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    1.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    0.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    3.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -0.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -3.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -3.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -0.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    2.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    2.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    1.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    0.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -1.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -1.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.3734    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
  5 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 19 23  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  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
 42 43  1  0  0  0  0
 34 20  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 47 46  1  1  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 32 45  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 46 53  1  0  0  0  0
S  SKP  8
ID	FL5FAAGS0094
KNApSAcK_ID	C00013761
NAME	Kaempferol 3-neohesperidoside-4'-glucoside;3-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one
CAS_RN	189883-00-9
FORMULA	C33H40O20
EXACTMASS	756.21129372
AVERAGEMASS	756.6587
SMILES	C(=C(c(c5)ccc(OC(O6)C(C(C(O)C6CO)O)O)c5)1)(OC(C(OC(O4)C(O)C(O)C(O)C4C)3)OC(CO)C(O)C(O)3)C(=O)c(c(O)2)c(cc(c2)O)O1
M  END

</pre>