Mol:BMCCPUAPt033
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
48 52 0 0 1 0 0 0 0 0999 V2000
3.7593 3.5060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 3.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 2.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 1.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8933 2.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8933 3.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 1.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 0.5278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0272 3.5060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2205 -0.2153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0126 -1.1935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8786 -1.6935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6218 -1.0243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5999 -1.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 -1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 -2.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 -0.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6121 1.9256 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
15.1121 1.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1121 1.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6121 1.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1121 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1121 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6121 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1121 -0.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6121 0.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6121 1.9256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8690 2.5947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0030 2.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2109 1.1166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5417 0.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9735 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0894 2.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2054 1.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 -2.5947 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -2.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2690 -0.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2472 -0.6970 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.0393 -1.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4551 0.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2253 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8945 -0.1618 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.6376 -0.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1513 0.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5636 0.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31 35 1 6 0 0 0
31 30 1 0 0 0 0
28 35 1 6 0 0 0
30 29 1 0 0 0 0
28 29 1 0 0 0 0
31 32 1 0 0 0 0
29 33 1 1 0 0 0
21 22 1 0 0 0 0
21 20 2 0 0 0 0
20 19 1 0 0 0 0
19 24 2 0 0 0 0
24 23 1 0 0 0 0
23 22 2 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
21 25 1 0 0 0 0
30 34 1 1 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
45 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
14 18 1 6 0 0 0
14 13 1 0 0 0 0
11 18 1 6 0 0 0
12 13 1 0 0 0 0
11 12 1 0 0 0 0
14 15 1 0 0 0 0
15 40 1 0 0 0 0
12 16 1 1 0 0 0
13 17 1 1 0 0 0
28 19 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
32 48 1 0 0 0 0
45 48 1 0 0 0 0
16 36 1 0 0 0 0
36 38 1 0 0 0 0
36 39 2 0 0 0 0
36 37 1 0 0 0 0
S SKP 7
ID BMCCPUAPt033
NAME NADP+
FORMULA C21H29N7O17P3
EXACTMASS 744.0832
AVERAGEMASS 744.4132
SMILES P(O[C@@H]([C@H](n(c5)c(n4)c(n5)c(N)nc4)3)[C@@H]([C@H](O3)COP(OP(OC[C@H]([C@H]1O)O[C@@H]([n+1](c2)cc(cc2)C(N)=O)[C@@H]1O)(O)=O)(O)=O)O)(O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00006
M END
