Mol:FL5FACGA0031

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

FL5FACGA0031.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 44 48  0  0  0  0  0  0  0  0999 V2000
   -2.7968    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -0.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    2.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567   -0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -2.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -2.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -1.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    0.0832    0.0000 O   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
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 21  8  1  0  0  0  0
 16 22  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 21 23  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 33  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  43  44
M  SBL   1  1  47
M  SMT   1 CH2OH
M  SBV   1 47   -4.7109    3.5766
S  SKP  8
ID	FL5FACGA0031
KNApSAcK_ID	C00005950
NAME	Quercetin 3-(2''-galloylgalactoside)
CAS_RN	-
FORMULA	C28H24O16
EXACTMASS	616.1064347199999
AVERAGEMASS	616.48056
SMILES	O=C(c(c5)cc(O)c(O)c5O)OC(C4O)C(OC(CO)C4O)OC(C(=O)1)=C(c(c3)cc(c(c3)O)O)Oc(c2)c(c(cc(O)2)O)1
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox