Mol:BMCCPUAP0036
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 54 0 0 1 0 0 0 0 0999 V2000
3.7321 2.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 0.6408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -0.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -0.9113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9854 -1.8895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8514 -2.3895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5945 -1.7204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5727 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -2.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 -3.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -0.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 -1.1851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1939 1.6614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7872 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7926 0.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2048 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6116 2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6061 2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8684 3.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0024 2.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2103 1.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0128 3.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5412 0.8138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7491 -0.1644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8831 -0.6644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1399 0.0048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1618 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6627 -0.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7786 -1.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5467 0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4927 -0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5145 -0.3226 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.3066 -1.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7224 0.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5364 -0.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8672 -0.8578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.6104 -1.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1241 -0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1981 -1.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2200 -1.3930 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.0120 -2.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4279 -0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
11 9 1 0 0 0 0
9 4 1 0 0 0 0
9 8 1 0 0 0 0
12 11 1 0 0 0 0
11 18 1 6 0 0 0
4 5 2 0 0 0 0
4 3 1 0 0 0 0
8 7 2 0 0 0 0
12 13 1 0 0 0 0
14 18 1 6 0 0 0
14 15 1 0 0 0 0
12 16 1 1 0 0 0
15 19 1 0 0 0 0
5 6 1 0 0 0 0
3 2 2 0 0 0 0
13 17 1 1 0 0 0
6 1 2 0 0 0 0
6 10 1 0 0 0 0
5 7 1 0 0 0 0
13 14 1 0 0 0 0
43 45 2 0 0 0 0
39 42 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
38 39 1 0 0 0 0
42 43 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
39 41 2 0 0 0 0
47 19 1 0 0 0 0
43 44 1 0 0 0 0
39 40 1 0 0 0 0
24 25 1 0 0 0 0
22 21 2 0 0 0 0
32 36 1 6 0 0 0
25 20 2 0 0 0 0
25 29 1 0 0 0 0
24 26 1 0 0 0 0
32 33 1 0 0 0 0
21 20 1 0 0 0 0
30 28 1 0 0 0 0
28 23 1 0 0 0 0
28 27 1 0 0 0 0
31 30 1 0 0 0 0
30 37 1 1 0 0 0
23 24 2 0 0 0 0
23 22 1 0 0 0 0
27 26 2 0 0 0 0
31 32 1 0 0 0 0
33 37 1 1 0 0 0
33 34 1 0 0 0 0
31 35 1 6 0 0 0
34 38 1 0 0 0 0
S SKP 7
ID BMCCPUAP0036
NAME [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] [(2R,3S,4R,5R) -5- (6-aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methyl hydrogen phosphate
CAS_RN 5959-90-0
FORMULA C20H27N10O16P3
EXACTMASS 756.0819
AVERAGEMASS 756.4074
SMILES OP(=O)(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)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+C06197
M END
