Mol:BMCCPUAP0030
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
48 51 0 0 1 0 0 0 0 0999 V2000
2.7431 2.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 3.1346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4373 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3884 2.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1315 2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 4.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0826 2.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8257 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 0.7671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7768 2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4907 -1.0523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.4962 -0.9477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0894 -1.8613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8326 -2.5304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7281 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 1.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1598 -0.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 -0.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 -2.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6986 -2.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5371 -4.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6551 -2.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7891 -1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7891 -0.7827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6551 -0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5212 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5212 -1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2643 -0.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8576 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8630 0.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3872 -2.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1939 1.4386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4018 2.4168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5358 2.9168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7927 2.2476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8145 2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3154 2.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4313 3.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1994 1.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1454 1.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1672 1.9203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.9593 0.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3751 2.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1891 2.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5199 1.3851 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.2631 0.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8508 0.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
34 33 1 0 0 0 0
33 40 1 6 0 0 0
36 40 1 6 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
5 7 1 0 0 0 0
33 31 1 0 0 0 0
36 37 1 0 0 0 0
12 11 1 0 0 0 0
37 41 1 0 0 0 0
11 21 1 0 0 0 0
41 42 1 0 0 0 0
14 21 1 6 0 0 0
42 43 2 0 0 0 0
14 13 1 0 0 0 0
42 45 1 0 0 0 0
13 12 1 0 0 0 0
42 44 1 0 0 0 0
2 6 1 1 0 0 0
45 46 1 0 0 0 0
11 18 1 4 0 0 0
46 47 2 0 0 0 0
46 10 1 0 0 0 0
2 3 1 0 0 0 0
46 48 1 0 0 0 0
48 18 1 0 0 0 0
12 19 1 1 0 0 0
35 39 1 1 0 0 0
7 8 1 0 0 0 0
34 38 1 1 0 0 0
13 20 1 1 0 0 0
1 2 1 0 0 0 0
31 26 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
14 15 1 0 0 0 0
8 10 1 0 0 0 0
15 22 1 0 0 0 0
3 4 1 0 0 0 0
8 9 2 0 0 0 0
17 1 1 0 0 0 0
27 26 2 0 0 0 0
26 25 1 0 0 0 0
25 24 2 0 0 0 0
24 23 1 0 0 0 0
23 28 2 0 0 0 0
28 27 1 0 0 0 0
4 5 1 0 0 0 0
28 32 1 0 0 0 0
S SKP 7
ID BMCCPUAP0030
NAME (2S) -2-Amino-5- [ [amino- [ [(2R,3R,4S,5R) -5- [ [ [ [(2R,3S,4R,5R) -5- (6-aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxymethyl] -3,4-dihydroxyoxolan-2-yl] amino] methylidene] amino] pentanoic acid
CAS_RN 103960-56-1
FORMULA C21H35N9O16P2
EXACTMASS 731.1676
AVERAGEMASS 731.5011
SMILES OP(=O)(OP(NC(=N)NCCC[C@H](N)C(O)=O)(OOC([C@H](O)4)O[C@H](CO)[C@H]4O)=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+C01201
M END
