Mol:BMCCPUAP0039
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
44 47 0 0 1 0 0 0 0 0999 V2000
3.8841 -4.5370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0751 -5.1248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3841 -6.0759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3841 -6.0759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9719 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 -4.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 -6.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -5.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 -6.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -7.5894 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 -8.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1420 -8.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3632 -7.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8841 -3.5370 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.7502 -3.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -2.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8841 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -3.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 -1.3679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -0.5589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 -3.5370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 0.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3399 0.0797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7466 0.9933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0035 1.6624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1080 2.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8399 -0.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7248 1.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1374 1.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 3.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 4.2392 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 4.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 4.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 5.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 5.8216 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.1112 5.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 6.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 7.4039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 7.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 7.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 8.3984 0.0000 O 0 0 0 0 0 0 0 0 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
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 14 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 23 1 0 0 0 0
24 22 1 0 0 0 0
24 31 1 6 0 0 0
27 31 1 6 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
26 30 1 1 0 0 0
25 29 1 1 0 0 0
27 28 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
33 35 2 0 0 0 0
1 14 1 0 0 0 0
1 8 1 6 0 0 0
4 8 1 6 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
3 7 1 1 0 0 0
2 6 1 1 0 0 0
4 5 1 0 0 0 0
5 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
36 37 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
41 43 2 0 0 0 0
41 44 1 0 0 0 0
S SKP 7
ID BMCCPUAP0039
NAME Phosphoribosyl-ATP
FORMULA C15H26N5O20P4
EXACTMASS 720.0121
AVERAGEMASS 720.2836
SMILES O[C@@H]([C@@H](O)1)[C@@H](COP(O)(O)=O)O[C@H]1[n+1](c4)c(N)c(n3)c(n4)n(c3)[C@H](O2)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)2
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02739
M END
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