Mol:BMMCPYCTk015
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
41 43 0 0 1 0 0 0 0 0999 V2000
11.2749 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 0.5039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9089 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9089 -0.9961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7749 -1.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6409 -0.9961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5289 -2.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3949 -1.5861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2609 -2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 -2.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 -2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5070 -2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 1.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 0.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.6152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 1.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2361 2.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1871 3.0450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7749 2.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7749 2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 2.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0429 -1.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5289 -3.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3949 -0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1269 -1.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 2.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 3.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4961 3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 1.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 1.3700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 30 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 30 1 1 0 0 0
1 25 1 0 0 0 0
1 26 2 0 0 0 0
2 1 1 0 0 0 0
2 27 1 6 0 0 0
4 28 1 1 0 0 0
5 10 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 29 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 33 1 0 0 0 0
7 31 1 1 0 0 0
8 32 1 6 0 0 0
23 37 1 1 0 0 0
23 22 1 0 0 0 0
20 37 1 1 0 0 0
22 21 1 0 0 0 0
20 21 1 0 0 0 0
23 24 1 0 0 0 0
21 35 1 6 0 0 0
22 36 1 6 0 0 0
20 13 1 0 0 0 0
27 39 1 0 0 0 0
39 38 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
38 24 1 0 0 0 0
14 15 1 0 0 0 0
14 13 1 0 0 0 0
13 18 1 0 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
16 15 2 0 0 0 0
14 34 2 0 0 0 0
16 19 1 0 0 0 0
S SKP 7
ID BMMCPYCTk015
NAME CMP-N-acetyl-neuraminic acid
FORMULA C20H31N4O16P
EXACTMASS 614.1472
AVERAGEMASS 614.4512
SMILES [C@@H]([C@@H]([C@H](O)CO)O)([C@H](NC(C)=O)3)O[C@](C(O)=O)(C[C@H](O)3)OP(OC[C@H]([C@H]2O)O[C@H]([C@@H]2O)N(C=1)C(N=C(N)C1)=O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00128
M END
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