Mol:BMCCPUGUS609
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
40 43 0 0 1 0 0 0 0 0999 V2000
5.2946 0.0355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.9855 -0.9155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0074 -1.1234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3383 -0.3803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6473 0.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9781 1.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6547 -1.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 -2.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -0.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 2.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0770 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2110 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2110 -1.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0770 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9430 -1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9430 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6862 -0.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2794 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2849 -0.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3450 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8091 -3.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6158 0.6243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8237 1.6025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9577 2.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2145 1.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2364 1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7373 2.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8532 3.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6213 0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 1.1060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3812 0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7970 2.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6110 1.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 0.5708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.6850 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1987 1.2399 0.0000 O 0 0 0 0 0 0 0 0 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
25 22 1 0 0 0 0
26 30 1 1 0 0 0
27 31 1 1 0 0 0
14 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
18 17 2 0 0 0 0
17 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 2 0 0 0 0
20 18 1 0 0 0 0
19 24 2 0 0 0 0
15 23 1 0 0 0 0
28 29 1 0 0 0 0
29 33 1 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 35 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 7 1 0 0 0 0
38 40 2 0 0 0 0
5 11 1 1 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
1 11 1 0 0 0 0
6 13 1 0 0 0 0
6 12 2 0 0 0 0
5 6 1 0 0 0 0
4 10 1 6 0 0 0
3 9 1 1 0 0 0
2 8 1 1 0 0 0
1 7 1 4 0 0 0
S SKP 7
ID BMCCPUGUS609
NAME GDP-D-mannuronic acid
FORMULA C16H23N5O17P2
EXACTMASS 619.0564
AVERAGEMASS 619.3248
SMILES OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)C1OP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2n(c4)c(N=3)c(n4)C(=O)NC(N)3
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00976
M END
