Mol:BMCCPPCB0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
68 75 0 0 1 0 0 0 0 0999 V2000
8.4800 1.3460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3271 2.1776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4890 2.2892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1238 1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 1.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1238 0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 0.3060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4451 -0.4076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1238 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1238 -1.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3444 -2.3068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0580 -2.3068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2785 -1.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0672 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2785 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0412 -0.2630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9296 0.5751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0980 0.7280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.7012 0.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7012 -0.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 -1.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7012 -0.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4800 1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3106 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4591 3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3835 3.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0131 3.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5368 4.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0609 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6281 2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9451 1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 -1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3933 -2.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3444 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6458 -3.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2391 -4.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8268 -4.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7743 -2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4730 -1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0324 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6423 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6336 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2435 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2348 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8447 -2.2445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4633 -3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6540 1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6132 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1760 2.9403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0613 4.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 2.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -2.1710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8214 -4.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8480 0.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0149 0.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3376 1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4201 -5.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.7697 0.0000 O 0 2 0 0 0 0 0 0 0 0 0 0
2.9451 1.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5155 4.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5847 5.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 -0.0508 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0
15.8359 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
1 20 1 6 0 0 0
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37 63 2 0 0 0 0
53 59 1 0 0 0 0
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3 2 1 0 0 0 0
2 1 1 0 0 0 0
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17 16 1 0 0 0 0
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33 34 1 0 0 0 0
47 60 2 0 0 0 0
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50 68 1 0 0 0 0
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23 67 1 0 0 0 0
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21 67 1 0 0 0 0
S SKP 7
ID BMCCPPCB0014
NAME Cobinamide
FORMULA C48H74CoN11O8
EXACTMASS 991.5053
AVERAGEMASS 992.1037
SMILES C(N)(=O)C[C@H]([C@](C)(CCC(NC[C@@H](O)C)=O)4)C(N85)[C@@](N=16)([C@@](CC(=O)N)(C)[C@@H](C1C(C)=C(N=27)[C@]([C@@H](C2C=C([C@@](C)(C)3)N([Co+1]678)=C(C(C)=C45)[C@H]3CCC(=O)N)CCC(=[OH2+2])N)(C)CC(N)=O)CCC(=O)N)C
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05774
M END
