Mol:BMCCPPCB0006
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
82 92 0 0 1 0 0 0 0 0999 V2000
3.5500 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4208 -2.9759 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
5.6611 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.7859 -2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5657 -2.1527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 -3.9680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3311 -3.1905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5301 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9197 -4.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3213 -4.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0157 -6.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3973 -2.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1236 -0.9702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4340 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7250 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1208 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0959 -0.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 -1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 1.0315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3713 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6779 1.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0500 -5.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6 11 1 0 0 0 0
7 12 1 0 0 0 0
12 1 1 1 0 0 0
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27 40 1 0 0 0 0
55 57 2 0 0 0 0
82 39 1 0 0 0 0
52 58 1 0 0 0 0
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33 34 1 0 0 0 0
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34 35 1 0 0 0 0
39 43 2 0 0 0 0
43 44 1 0 0 0 0
47 20 1 0 0 0 0
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26 68 1 1 0 0 0
46 47 1 0 0 0 0
68 69 1 0 0 0 0
20 44 2 0 0 0 0
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38 49 1 0 0 0 0
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27 28 1 6 0 0 0
21 48 2 0 0 0 0
48 23 1 0 0 0 0
23 38 1 0 0 0 0
49 21 1 0 0 0 0
48 50 1 0 0 0 0
50 47 2 0 0 0 0
36 72 1 1 0 0 0
49 51 1 0 0 0 0
28 29 1 0 0 0 0
46 52 1 1 0 0 0
29 30 1 0 0 0 0
45 53 1 6 0 0 0
38 73 1 1 0 0 0
53 54 1 0 0 0 0
38 74 1 6 0 0 0
30 31 2 0 0 0 0
73 75 1 0 0 0 0
40 82 2 0 0 0 0
75 76 1 0 0 0 0
30 32 1 0 0 0 0
75 77 2 0 0 0 0
49 78 1 6 0 0 0
36 33 1 6 0 0 0
50 79 1 0 0 0 0
39 37 1 0 0 0 0
42 80 1 0 0 0 0
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22 19 1 0 0 0 0
21 19 1 0 0 0 0
20 19 1 0 0 0 0
19 82 1 0 0 0 0
19 1 1 0 0 0 0
S SKP 7
ID BMCCPPCB0006
NAME Adenosyl cobyrinate hexaamide
FORMULA C55H77CoN15O11
EXACTMASS 1182.5258
AVERAGEMASS 1183.2275
SMILES O=C(CC[C@H](C3=1)[C@@]([C@@](C87)(N([Co+2](N=54)(C[C@H]([C@H]%11O)O[C@H]([C@@H]%11O)n(c%10)c(n9)c(n%10)c(N)nc9)(N86)N(=C2C=C4C([C@@H](C5C(C)=C6[C@](CCC(O)=O)(C)[C@H]7CC(N)=O)CCC(N)=O)(C)C)C(=C3C)[C@@](C)([C@H](CCC(N)=O)2)CC(=O)N)1)C)(C)CC(N)=O)N
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06507
M END
</pre>
