Mol:BMCCPTFOk017
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
50 52 0 0 1 0 0 0 0 0999 V2000
6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
13.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5885 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 19 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 30 1 0 0 0 0
29 19 1 0 0 0 0
30 29 2 0 0 0 0
30 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
26 29 1 0 0 0 0
20 31 1 0 0 0 0
22 49 1 0 0 0 0
24 27 1 4 0 0 0
27 28 1 0 0 0 0
28 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 32 1 0 0 0 0
50 35 1 0 0 0 0
50 18 1 0 0 0 0
50 48 2 0 0 0 0
14 18 1 1 0 0 0
14 15 1 0 0 0 0
14 13 1 0 0 0 0
13 46 2 0 0 0 0
13 47 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
17 45 2 0 0 0 0
8 12 1 1 0 0 0
8 9 1 0 0 0 0
8 7 1 0 0 0 0
7 44 1 0 0 0 0
7 43 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 6 1 0 0 0 0
11 42 2 0 0 0 0
2 6 1 6 0 0 0
2 3 1 0 0 0 0
2 1 1 0 0 0 0
1 38 1 0 0 0 0
1 39 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 41 2 0 0 0 0
5 40 1 0 0 0 0
S SKP 7
ID BMCCPTFOk017
NAME (2S) -2- [ [(4S) -4- [ [(4S) -4- [ [4- [ [(6S) -2-Amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl] methylamino] benzoyl] amino] -5-hydroxy-5-oxopentanoyl] amino] -5-hydroxy-5-oxopentanoyl] amino]pentanedioic acid
CAS_RN 27543-99-3
FORMULA C29H37N9O12
EXACTMASS 703.2561
AVERAGEMASS 703.6575
SMILES O=C(N[C@H](C(O)=O)CCC(N[C@H](C(O)=O)CCC(O)=O)=O)CC[C@H](NC(c(c3)ccc(c3)NCC(N1)CNc(n2)c(c(O)nc2N)1)=O)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04144
M END
