Mol:FL1CBANC0002

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

FL1CBANC0002.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 43 46  0  0  0  0  0  0  0  0999 V2000
    1.8476    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    0.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.8424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3521   -1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -2.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.7515    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1461   -1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    2.3586    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
  5  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
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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 34  1  0  0  0  0
 37 40  1  0  0  0  0
 31 41  1  0  0  0  0
 22  1  1  6  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1  45
M  SMT   1  OCH3
M  SVB   1 45    2.5049    2.0202
S  SKP  8
ID	FL1CBANC0002
KNApSAcK_ID	C00008124
NAME	Calyxin B
CAS_RN	164991-53-1
FORMULA	C35H34O8
EXACTMASS	582.225368064
AVERAGEMASS	582.63966
SMILES	Oc(c2[C@H](c(c4)ccc(O)c4)C=CCC(O)CCc(c3)ccc(O)c3)c(c(OC)cc2O)C(=O)C=Cc(c1)ccc(c1)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox