Mol:FL3FCACS0033

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

FL3FCACS0033.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 56 61  0  0  0  0  0  0  0  0999 V2000
    4.2334   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -2.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471    0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -2.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    1.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    1.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    2.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344    2.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600    1.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211    2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471    2.8078    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
 20 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
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
  7 25  1  0  0  0  0
 31 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 31  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 28  1  0  0  0  0
 44 39  1  0  0  0  0
S  SKP  8
ID	FL3FCACS0033
KNApSAcK_ID	C00014096
NAME	Isoswertisin 6'''-O-feruloyl 2''-O-glucoside
CAS_RN	319480-85-8
FORMULA	C38H40O18
EXACTMASS	784.2214644759999
AVERAGEMASS	784.7134
SMILES	c(c1)(ccc(C(=C3)Oc(c(C(O4)C(OC(C(O)5)OC(COC(C=Cc(c6)ccc(c(OC)6)O)=O)C(O)C5O)C(O)C(O)C(CO)4)2)c(C3=O)c(O)cc2OC)c1)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox