Mol:BMMCPYCTk016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 44 0 0 1 0 0 0 0 0999 V2000
11.2749 2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 1.3439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9089 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9089 -0.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7749 -0.6561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6409 -0.1561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5070 -0.6561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3730 -0.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2390 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 -2.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 -3.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 -4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 1.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 2.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 1.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 2.5760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2361 3.5760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1871 3.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7749 3.0760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7749 3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 3.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 3.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0429 -0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5070 -2.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 -4.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5070 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3730 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1050 -0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 4.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4961 4.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 2.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 2.2100 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15 14 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
15 16 2 0 0 0 0
16 19 1 0 0 0 0
14 25 2 0 0 0 0
20 13 1 0 0 0 0
20 38 1 1 0 0 0
23 38 1 1 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
22 37 1 6 0 0 0
21 36 1 6 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
2 32 1 1 0 0 0
6 32 1 1 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
2 3 1 0 0 0 0
2 1 1 0 0 0 0
1 26 2 0 0 0 0
1 27 1 0 0 0 0
4 29 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
12 31 1 0 0 0 0
11 30 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 35 1 0 0 0 0
8 34 1 6 0 0 0
7 33 1 1 0 0 0
39 40 1 0 0 0 0
40 28 1 0 0 0 0
2 28 1 6 0 0 0
40 42 2 0 0 0 0
40 41 1 0 0 0 0
S SKP 7
ID BMMCPYCTk016
NAME CMP-N-glycolyl-neuraminic acid
FORMULA C20H31N4O17P
EXACTMASS 630.1421
AVERAGEMASS 630.4506
SMILES [C@@H]([C@H](O1)[C@@H]([C@H](C[C@@](C(O)=O)1OP(OC[C@H]([C@H]3O)O[C@H]([C@@H]3O)N(C=2)C(N=C(N)C2)=O)(O)=O)O)NC(=O)CO)([C@H](O)CO)O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03691
M END
