Mol:BMCCPTPTe008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
54 57 0 0 1 0 0 0 0 0999 V2000
3.7321 7.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 6.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 5.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 5.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 5.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 5.7930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
6.3301 6.7930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.4641 7.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 5.2930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.1962 4.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 6.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 5.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 7.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 7.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 5.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 3.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 2.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 2.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 3.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 4.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 1.2930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
11.5263 0.7930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
11.5263 -0.2070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
12.3923 -0.7070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
13.2583 -2.2070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3629 -3.2015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3410 -3.4094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8410 -2.5434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8355 -2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9947 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0001 -3.8479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
18.5934 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1812 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7745 -6.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 4.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 0.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 1.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -0.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6197 -3.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7477 -4.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1719 -1.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4233 -3.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4178 -3.1434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.5224 -4.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3133 -2.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4124 -3.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5824 -4.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4014 -2.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3622 -7.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7799 -6.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28 27 1 0 0 0 0
27 45 1 6 0 0 0
30 45 1 6 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 1 0 0 0
29 44 1 1 0 0 0
30 31 1 0 0 0 0
31 46 1 0 0 0 0
3 4 1 0 0 0 0
3 2 1 0 0 0 0
2 1 2 0 0 0 0
1 11 1 0 0 0 0
12 4 1 0 0 0 0
11 12 2 0 0 0 0
11 8 1 0 0 0 0
8 7 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 4 0 0 0
5 12 1 0 0 0 0
4 37 2 0 0 0 0
2 13 1 0 0 0 0
6 9 1 0 0 0 0
7 14 1 4 0 0 0
9 10 1 0 0 0 0
9 15 1 4 0 0 0
10 16 1 0 0 0 0
21 20 2 0 0 0 0
21 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
23 38 1 4 0 0 0
24 39 1 4 0 0 0
25 40 1 4 0 0 0
26 42 1 0 0 0 0
26 41 1 4 0 0 0
46 47 1 0 0 0 0
47 50 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
33 50 1 4 0 0 0
32 51 1 0 0 0 0
32 52 2 0 0 0 0
33 32 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 54 1 0 0 0 0
36 53 2 0 0 0 0
S SKP 7
ID BMCCPTPTe008
NAME 5,6,7,8-Tetrahydro-methanopterin
FORMULA C30H45N6O17P
EXACTMASS 792.2578
AVERAGEMASS 792.6823
SMILES c(c3)c(ccc3CC(O)C(O)C(O)C(O[C@H](O4)[C@H](O)[C@@H]([C@@H](COP(O)(=O)OC(CCC(O)=O)C(O)=O)4)O)O)NC(C)C(C(C)1)NC(C(=O)2)=C(N=C(N)N2)N1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01217
M END
