Mol:BMCCPTFOk015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
41 43 0 0 1 0 0 0 0 0999 V2000
3.7321 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1244 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
16.7224 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5885 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4545 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4545 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3205 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 12 1 0 0 0 0
11 1 1 0 0 0 0
12 11 2 0 0 0 0
12 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 4 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
4 33 2 0 0 0 0
2 13 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 14 1 0 0 0 0
17 16 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
20 34 2 0 0 0 0
23 21 1 0 0 0 0
23 24 1 1 0 0 0
22 35 1 0 0 0 0
22 36 2 0 0 0 0
23 22 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
25 26 1 0 0 0 0
26 37 2 0 0 0 0
29 27 1 4 0 0 0
29 28 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 0 0 0 0
32 41 2 0 0 0 0
31 32 1 0 0 0 0
32 40 1 0 0 0 0
28 38 2 0 0 0 0
28 39 1 0 0 0 0
S SKP 7
ID BMCCPTFOk015
NAME 2- [ [4- [ [4- [(2-Amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl) methylamino] benzoyl] amino] -5-hydroxy-5-oxopentanoyl] amino] pentanedioic acid
CAS_RN 105879-64-9
FORMULA C24H30N8O9
EXACTMASS 574.2135
AVERAGEMASS 574.5435
SMILES c(c1C(=O)N[C@H](C(O)=O)CCC(NC(C(O)=O)CCC(O)=O)=O)cc(NCC(N2)CNC(N=3)=C2C(NC(N)3)=O)cc1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03541
M END
