Mol:BMCCPUAP0037
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
53 58 0 0 1 0 0 0 0 0999 V2000
3.7321 2.1238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.6238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 -0.0454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 -0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -0.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.1238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -1.5975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9854 -2.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8514 -3.0757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5945 -2.4065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5727 -2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -2.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 -4.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 -1.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9535 3.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0025 4.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2593 3.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4672 2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4183 2.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1614 2.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4183 1.1139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4672 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8795 1.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1614 2.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8795 1.6139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1363 2.2830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2703 1.7830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4782 0.8049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8091 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2408 3.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3567 2.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4727 0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8309 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1618 -0.4735 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.9049 -1.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4186 0.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4927 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5145 -1.0087 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.3066 -1.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7224 -0.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5364 -0.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8672 -1.5440 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.6104 -2.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1241 -0.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1981 -2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2200 -2.0792 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.0120 -3.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4279 -1.1011 0.0000 O 0 0 0 0 0 0 0 0 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 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 18 1 6 0 0 0
11 18 1 6 0 0 0
12 16 1 1 0 0 0
13 17 1 1 0 0 0
14 15 1 0 0 0 0
15 19 1 0 0 0 0
11 9 1 0 0 0 0
23 22 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
20 25 2 0 0 0 0
25 24 1 0 0 0 0
23 24 2 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
25 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 37 1 6 0 0 0
30 37 1 6 0 0 0
31 35 1 1 0 0 0
32 36 1 1 0 0 0
33 34 1 0 0 0 0
34 38 1 0 0 0 0
30 28 1 0 0 0 0
19 51 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
50 47 1 0 0 0 0
47 46 1 0 0 0 0
47 49 1 0 0 0 0
47 48 2 0 0 0 0
46 43 1 0 0 0 0
43 42 1 0 0 0 0
43 45 1 0 0 0 0
43 44 2 0 0 0 0
42 39 1 0 0 0 0
39 38 1 0 0 0 0
39 41 1 0 0 0 0
39 40 2 0 0 0 0
S SKP 7
ID BMCCPUAP0037
NAME [ [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] [(2R,3S,4R,5R) -5- (6-aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methyl hydrogen phosphate
CAS_RN 5542-28-9
FORMULA C20H28N10O19P4
EXACTMASS 836.0482
AVERAGEMASS 836.3873
SMILES OP(=O)(OP(OP(O)(=O)OP(O)(=O)OC[C@H]([C@H]6O)O[C@H]([C@@H]6O)n(c5)c(n4)c(n5)c(N)nc4)(O)=O)OC[C@H]([C@H]3O)O[C@H]([C@@H]3O)n(c2)c(n1)c(n2)c(N)nc1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01260
M END
