Mol:FL3FAACS0074

From Metabolomics.JP
Revision as of 09:00, 7 October 2008 by Editor (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

FL3FAACS0074.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 42 46  0  0  0  0  0  0  0  0999 V2000
    1.7915   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -0.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -3.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -3.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174    0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    1.5446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8134    0.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1489    0.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8267   -0.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5300    0.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    0.7849    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8375    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    2.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    2.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342    2.6227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7215    1.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9232    2.1171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1297    1.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5423    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    2.3960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4977    2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    3.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    2.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  2  0  0  0  0
  1 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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
  7 24  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  1  0  0  0  0
 34 42  1  0  0  0  0
 35 28  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  38  39
M  SBL   1  1  41
M  SMT   1  CH2OH
M  SVB   1 41   -3.4977    2.9818
S  SKP  8
ID	FL3FAACS0074
KNApSAcK_ID	C00014042
NAME	Vitexin 6''-O-glucoside;8-(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CAS_RN	639850-16-1
FORMULA	C27H30O15
EXACTMASS	594.15847029
AVERAGEMASS	594.5181
SMILES	[C@@H]([C@@H](O)1)([C@H](OCC(O2)[C@@H]([C@H](O)[C@H](O)[C@H](c(c35)c(cc(c3C(=O)C=C(O5)c(c4)ccc(O)c4)O)O)2)O)OC([C@@H]1O)CO)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox