Mol:FL3FACDS0026

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

FL3FACDS0026.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 56 61  0  0  0  0  0  0  0  0999 V2000
    4.0823   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -1.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982   -0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    1.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742   -0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -1.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -1.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    0.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -0.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    2.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    2.3184    0.0000 C   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
  5 11  2  0  0  0  0
  1 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
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
  8 20  1  0  0  0  0
 14 21  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 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 25  9  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 42  1  0  0  0  0
 20 36  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
 51 54  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  0  0  0  0
 43 39  1  0  0  0  0
S  SKP  8
ID	FL3FACDS0026
KNApSAcK_ID	C00014097
NAME	Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside
CAS_RN	496788-50-2
FORMULA	C37H38O19
EXACTMASS	786.200729034
AVERAGEMASS	786.68622
SMILES	COc(c(O)6)cc(cc6)C=CC(OCC(C(O)1)OC(Oc(c3)c(c(c(C(=O)4)c(OC(c(c5)ccc(O)c(O)5)=C4)3)O)C(O2)C(O)C(O)C(C2CO)O)C(O)C(O)1)=O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox