Mol:FL1CBAGS0001

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

FL1CBAGS0001.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.5039    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    0.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -1.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.2792    0.0000 C   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
  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 11  2  0  0  0  0
 11 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 10  1  0  0  0  0
  7 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 13  1  0  0  0  0
  3 27  1  0  0  0  0
  1 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  31
M  SMT   1 CH2OH
M  SBV   1 31   -4.4668    5.2868
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1  33
M  SMT   2 OCH3
M  SBV   2 33   -4.2660    5.5798
S  SKP  8
ID	FL1CBAGS0001
KNApSAcK_ID	C00007177
NAME	4,2',4'-Trihydroxy-6'-methoxychalcone 4-glucoside
CAS_RN	155913-99-8
FORMULA	C22H24O10
EXACTMASS	448.136946988
AVERAGEMASS	448.41996000000006
SMILES	c(c2)c(ccc2OC(C(O)3)OC(CO)C(O)C3O)C=CC(=O)c(c(O)1)c(OC)cc(c1)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox