Mol:BMFYB4ESa002

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

BMFYB4ESa002.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 55 57  0  0  1  0  0  0  0  0999 V2000
    4.6254   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -3.3593    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9781   -4.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -4.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9825   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1165   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1165   -1.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9825   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8486   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8486   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5917   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1850    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1904    0.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7146   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5213    1.1840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7292    2.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8632    2.6622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1201    1.9930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1419    2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428    2.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7587    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5268    1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4728    1.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5677    4.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1555    3.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9799    5.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3767    4.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4946    1.6657    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2867    0.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7025    2.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5165    1.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8474    1.1305    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5905    0.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1042    1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1782    0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2001    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2741   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7878    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8618   -0.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8837   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2145   -1.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2364   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5891   -1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9200   -2.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727   -3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -2.8241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1708   -1.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5747    0.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801   -0.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 11  2  0  0  0  0
 16 15  1  0  0  0  0
 15 14  2  0  0  0  0
 14 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 21 25  1  6  0  0  0
 20 21  1  0  0  0  0
 18 25  1  6  0  0  0
 20 19  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
 18 16  1  0  0  0  0
 26 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
 38 35  1  0  0  0  0
 35 37  2  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 35 34  1  0  0  0  0
 39 40  1  0  0  0  0
 40 43  1  0  0  0  0
 40 42  1  0  0  0  0
 40 41  1  0  0  0  0
 43 44  1  0  0  0  0
 43 53  1  1  0  0  0
 44 54  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 55  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 28 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 29  2  0  0  0  0
 24 27  1  0  0  0  0
 52  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  4  0  0  0
S  SKP  7
ID	BMFYB4ESa002
NAME	2-Methyl-3-acetoacetyl-CoA
FORMULA	C26H42N7O18P3S
EXACTMASS	865.1519
AVERAGEMASS	865.6353
SMILES	C([C@H](C(NCCC(NCCSC(=O)C(C(C)=O)C)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C03344
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox