Mol:BMCCPUAPt027
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 1 0 0 0 0 0999 V2000
3.7321 2.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.0881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 0.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -0.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -1.1332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9854 -2.1113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8514 -2.6113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5945 -1.9422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5727 -2.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5849 1.0078 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
15.0849 1.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0849 1.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5849 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0849 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0849 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5849 2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5849 1.0078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8418 1.6769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9757 1.1769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1836 0.1987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5145 -0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -2.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 -3.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -1.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 -1.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5849 2.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0849 3.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9463 2.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0622 1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1782 0.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5364 -0.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8672 -1.0796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.6104 -1.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1241 -0.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1981 -1.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2200 -1.6149 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.0120 -2.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4279 -0.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26 36 1 6 0 0 0
26 25 1 0 0 0 0
23 36 1 6 0 0 0
25 24 1 0 0 0 0
23 24 1 0 0 0 0
26 27 1 0 0 0 0
24 34 1 1 0 0 0
18 19 1 0 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
16 21 2 0 0 0 0
21 20 1 0 0 0 0
20 19 2 0 0 0 0
22 32 1 0 0 0 0
22 33 2 0 0 0 0
18 22 1 0 0 0 0
25 35 1 1 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 31 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
14 30 1 6 0 0 0
14 13 1 0 0 0 0
11 30 1 6 0 0 0
13 12 1 0 0 0 0
11 12 1 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
12 28 1 1 0 0 0
13 29 1 1 0 0 0
23 16 1 0 0 0 0
4 3 1 0 0 0 0
3 2 2 0 0 0 0
2 1 1 0 0 0 0
1 6 2 0 0 0 0
6 5 1 0 0 0 0
4 5 2 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
6 10 1 0 0 0 0
11 9 1 0 0 0 0
27 37 1 0 0 0 0
38 37 1 0 0 0 0
S SKP 7
ID BMCCPUAPt027
NAME Deamido-NAD+
FORMULA C21H27N6O15P2
EXACTMASS 665.1009
AVERAGEMASS 665.418
SMILES c([n+1]1[C@@H]([C@@H]5O)O[C@@H]([C@H]5O)COP(OP(OC[C@H]([C@H]4O)O[C@H]([C@@H]4O)n(c3)c(n2)c(n3)c(N)nc2)(O)=O)(O)=O)ccc(c1)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00857
M END
