Mol:FL63ACNC0003

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

FL63ACNC0003.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 38 41  0  0  0  0  0  0  0  0999 V2000
   -0.9424   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -1.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2828   -0.7680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7265   -0.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -2.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    1.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    2.9654    0.0000 C   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8 19  1  1  0  0  0
 15 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 27 34  1  0  0  0  0
  1 35  1  0  0  0  0
 30 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  37  38
M  SBL   1  1  40
M  SMT   1  OCH3
M  SVB   1 40   -2.3501    2.0993
S  SKP  8
ID	FL63ACNC0003
KNApSAcK_ID	C00008971
NAME	Pilosanol B
CAS_RN	142542-77-6
FORMULA	C28H30O10
EXACTMASS	526.18389718
AVERAGEMASS	526.5318
SMILES	c(c1)c(c(cc1[C@H]([C@H]2O)Oc(c3Cc(c(O)4)c(c(c(OC)c(C)4)C(=O)C(C)C)O)c(c(cc3O)O)C2)O)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox