Mol:LBF20406CV16

Revision as of 09:06, 28 October 2010 by Editor (talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)


Copyright: ARM project http://www.metabolome.jp/

26 26  0  0  0  0  0  0  0  0999 V2000 
  -0.7823    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.4943    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2349    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2349   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0196   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.5045   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0196    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.4346   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.0427    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.7201   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.1049   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.8193   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.5313   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.2433   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.9553   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.6673   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.2745    1.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.4484   -1.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   0.7572    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.4716    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.1861    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.9006    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.6150    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   4.3295    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.9006   -0.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -4.3295   -0.1214    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0 
 1  2  1  0 
 3  2  2  0 
 3  4  1  0 
 4  5  1  0 
 5  6  2  0 
 6  7  1  0 
 7  3  1  0 
 4  8  1  0 
 1  9  2  0 
 8 10  1  0 
10 11  2  0 
11 12  1  0 
12 13  1  0 
13 14  1  0 
14 15  1  0 
15 16  1  0 
 7 17  2  0 
 4 18  1  6 
 9 19  1  0 
19 20  1  0 
20 21  1  0 
21 22  1  0 
22 23  1  0 
23 24  1  0 
22 25  2  0 
 6 26  1  0 

S SKP 6 ID LBF20406CV16 FORMULA C21H29BrO4 EXACTMASS 424.12492201599997 AVERAGEMASS 425.35655999999994 SMILES C(CC=CC[C@](O)(C(=CC=CCCCC(OC)=O)1)C=C(C1=O)Br)CCC AUTODRAW FALSE M END