Mol:BMMCPYCTS607
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 37 0 0 1 0 0 0 0 0999 V2000 | + | 36 37 0 0 1 0 0 0 0 0999 V2000 |
| − | 2.9945 4.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9945 4.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5823 4.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5823 4.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5768 4.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5768 4.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1646 3.3694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 5.1646 3.3694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 6.1591 3.4739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 6.1591 3.4739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 6.7469 2.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 6.7469 2.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 7.7414 2.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 7.7414 2.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 8.3292 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.3292 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 4.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 4.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4013 5.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4013 5.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1756 3.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1756 3.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7579 2.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7579 2.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.5659 4.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5659 4.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3402 1.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3402 1.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.1482 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1482 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.3238 2.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.3238 2.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5816 -2.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5816 -2.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.7156 -3.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.7156 -3.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.7156 -4.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.7156 -4.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5816 -4.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5816 -4.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.4477 -4.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.4477 -4.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.4477 -3.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.4477 -3.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.8496 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.8496 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5816 -5.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5816 -5.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5816 -1.7964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 12.5816 -1.7964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 13.3906 -1.2086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 13.3906 -1.2086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 13.0816 -0.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 13.0816 -0.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 12.0816 -0.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 12.0816 -0.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 11.4938 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.4938 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.3906 -1.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.3906 -1.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.6694 0.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.6694 0.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.7726 -1.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.7726 -1.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.4993 0.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.4993 0.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.9115 1.2559 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.9115 1.2559 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.1025 0.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.1025 0.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.7206 1.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.7206 1.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 1 9 1 0 0 0 0 | + | 1 9 1 0 0 0 0 |
| − | 1 10 2 0 0 0 0 | + | 1 10 2 0 0 0 0 |
| − | 2 11 2 0 0 0 0 | + | 2 11 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 4 12 1 6 0 0 0 | + | 4 12 1 6 0 0 0 |
| − | 5 13 1 1 0 0 0 | + | 5 13 1 1 0 0 0 |
| − | 6 14 1 1 0 0 0 | + | 6 14 1 1 0 0 0 |
| − | 7 15 1 6 0 0 0 | + | 7 15 1 6 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 16 1 0 0 0 0 | + | 8 16 1 0 0 0 0 |
| − | 28 32 1 6 0 0 0 | + | 28 32 1 6 0 0 0 |
| − | 28 27 1 0 0 0 0 | + | 28 27 1 0 0 0 0 |
| − | 25 32 1 6 0 0 0 | + | 25 32 1 6 0 0 0 |
| − | 27 26 1 0 0 0 0 | + | 27 26 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 26 30 1 1 0 0 0 | + | 26 30 1 1 0 0 0 |
| − | 27 31 1 1 0 0 0 | + | 27 31 1 1 0 0 0 |
| − | 25 17 1 0 0 0 0 | + | 25 17 1 0 0 0 0 |
| − | 16 34 1 0 0 0 0 | + | 16 34 1 0 0 0 0 |
| − | 34 33 1 0 0 0 0 | + | 34 33 1 0 0 0 0 |
| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 33 29 1 0 0 0 0 | + | 33 29 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 18 17 1 0 0 0 0 | + | 18 17 1 0 0 0 0 |
| − | 17 22 1 0 0 0 0 | + | 17 22 1 0 0 0 0 |
| − | 22 21 2 0 0 0 0 | + | 22 21 2 0 0 0 0 |
| − | 21 20 1 0 0 0 0 | + | 21 20 1 0 0 0 0 |
| − | 20 19 2 0 0 0 0 | + | 20 19 2 0 0 0 0 |
| − | 18 23 2 0 0 0 0 | + | 18 23 2 0 0 0 0 |
| − | 20 24 1 0 0 0 0 | + | 20 24 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCPYCTS607 | + | ID BMMCPYCTS607 |
| − | NAME CMP-3-deoxy-D-manno-octulosonic acid | + | NAME CMP-3-deoxy-D-manno-octulosonic acid |
| − | FORMULA C17H26N3O15P | + | FORMULA C17H26N3O15P |
| − | EXACTMASS 543.1101 | + | EXACTMASS 543.1101 |
| − | AVERAGEMASS 543.3733 | + | AVERAGEMASS 543.3733 |
| − | SMILES OC(=O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(=O)OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2 | + | SMILES OC(=O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(=O)OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04121 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04121 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
36 37 0 0 1 0 0 0 0 0999 V2000
2.9945 4.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 4.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5768 4.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1646 3.3694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1591 3.4739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7469 2.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7414 2.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3292 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 4.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 5.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 3.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 2.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5659 4.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3402 1.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1482 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3238 2.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5816 -2.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7156 -3.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7156 -4.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5816 -4.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4477 -4.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4477 -3.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8496 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5816 -5.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5816 -1.7964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3906 -1.2086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0816 -0.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0816 -0.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4938 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3906 -1.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6694 0.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7726 -1.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4993 0.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9115 1.2559 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.1025 0.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7206 1.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 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 7 1 0 0 0 0
4 12 1 6 0 0 0
5 13 1 1 0 0 0
6 14 1 1 0 0 0
7 15 1 6 0 0 0
7 8 1 0 0 0 0
8 16 1 0 0 0 0
28 32 1 6 0 0 0
28 27 1 0 0 0 0
25 32 1 6 0 0 0
27 26 1 0 0 0 0
25 26 1 0 0 0 0
28 29 1 0 0 0 0
26 30 1 1 0 0 0
27 31 1 1 0 0 0
25 17 1 0 0 0 0
16 34 1 0 0 0 0
34 33 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
33 29 1 0 0 0 0
18 19 1 0 0 0 0
18 17 1 0 0 0 0
17 22 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
20 19 2 0 0 0 0
18 23 2 0 0 0 0
20 24 1 0 0 0 0
S SKP 7
ID BMMCPYCTS607
NAME CMP-3-deoxy-D-manno-octulosonic acid
FORMULA C17H26N3O15P
EXACTMASS 543.1101
AVERAGEMASS 543.3733
SMILES OC(=O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(=O)OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)N=C(N)C2
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04121
M END
