Mol:FL5FAFGL0001

<pre>

Copyright: ARM project http://www.metabolome.jp/
 45 49  0  0  0  0  0  0  0  0999 V2000
   -2.3246    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    0.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.7790    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4119   -0.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6250   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.8868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0833   -2.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8704   -1.5290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8904   -0.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -0.8809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6859   -0.8809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1645   -0.3765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9863    0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.3309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7822   -0.1735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4494    0.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -2.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    2.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    3.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    3.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    4.0559    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
  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
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 22 20  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 30  1  1  0  0  0
 35 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 27  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  40  41
M  SBL   3  1  44
M  SMT   3  CH2OH
M  SVB   3 44     0.886   -2.5753
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  44  45
M  SBL   2  1  48
M  SMT   2  OCH3
M  SVB   2 48    1.3071    3.1586
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1  46
M  SMT   1  OCH3
M  SVB   1 46    2.1574    2.5824
S  SKP  8
ID	FL5FAFGL0001
KNApSAcK_ID	C00005619
NAME	Dillenetin 3-neohesperidoside;Quercetin 3',4'-dimethyl ether 3-neohesperidoside;3-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
CAS_RN	160809-60-9
FORMULA	C29H34O16
EXACTMASS	638.18468504
AVERAGEMASS	638.57066
SMILES	[C@@H]([C@H](O)1)([C@@H](C(C)O[C@@H]1OC(C(O)2)[C@H](OC(=C4c(c5)ccc(c5OC)OC)C(=O)c(c3O4)c(cc(c3)O)O)O[C@H](CO)[C@H](O)2)O)O
M  END

</pre>