Mol:BMCCPTFOk010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
51 53 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
14.1244 4.0000 0.0000 C 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
10.6603 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
8.9282 4.0000 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
9.7942 2.5000 0.0000 C 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
7.1962 -3.0000 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 4 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 50 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 33 1 0 0 0 0
51 36 1 0 0 0 0
51 18 1 0 0 0 0
51 49 2 0 0 0 0
23 32 1 0 0 0 0
14 18 1 1 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
14 13 1 0 0 0 0
13 47 2 0 0 0 0
13 48 1 0 0 0 0
17 12 1 0 0 0 0
46 17 2 0 0 0 0
8 12 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
8 7 1 0 0 0 0
7 45 2 0 0 0 0
7 44 1 0 0 0 0
10 11 1 0 0 0 0
11 6 1 0 0 0 0
11 43 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 40 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 42 2 0 0 0 0
5 41 1 0 0 0 0
S SKP 7
ID BMCCPTFOk010
NAME (2S) -2- [ [(4S) -4- [ [(4S) -4- [ [4- [ [(6S) -2-Amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl] methylamino] benzoyl] amino] -5-hydroxy-5-oxopentanoyl] amino] -5-hydroxy-5-oxopentanoyl] amino] pentanedioic acid
CAS_RN 13061-55-7
FORMULA C30H39N9O12
EXACTMASS 717.2718
AVERAGEMASS 717.6841
SMILES C(O)(=O)[C@H](CCC(O)=O)NC(CC[C@@H](C(O)=O)NC(=O)CC[C@H](NC(c(c3)ccc(c3)NCC(C2)N(c(c(N2)1)c(nc(n1)N)O)C)=O)C(O)=O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04489
M END
