Mol:BMCCPTFOo002
From Metabolomics.JP
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 43 45 0 0 1 0 0 0 0 0999 V2000 | + | 43 45 0 0 1 0 0 0 0 0999 V2000 |
| − | 17.5885 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5885 -1.7500 0.0000 N 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 | + | 18.4545 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.4545 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.4545 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.8564 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8564 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.9904 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 14.9904 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 14.9904 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.9904 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.8564 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8564 -1.7500 0.0000 N 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 | + | 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.2583 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.2583 -0.2500 0.0000 N 0 0 0 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 | + | 16.7224 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.3205 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.3205 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.3923 1.2500 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 | + | 11.5263 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 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 | + | 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5263 -0.2500 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 | + | 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 8.0622 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 1.2500 0.0000 C 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 | + | 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 5.4641 -1.7500 0.0000 C 0 0 2 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 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.7500 0.0000 C 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 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.5885 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5885 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.3923 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.3923 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.7942 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 33 27 1 0 0 0 0 | + | 33 27 1 0 0 0 0 |
| − | 2 13 1 0 0 0 0 | + | 2 13 1 0 0 0 0 |
| − | 28 40 1 0 0 0 0 | + | 28 40 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 28 41 2 0 0 0 0 | + | 28 41 2 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 42 2 0 0 0 0 | + | 32 42 2 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 5 1 0 0 0 0 | + | 12 5 1 0 0 0 0 |
| − | 6 5 1 4 0 0 0 | + | 6 5 1 4 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 15 20 2 0 0 0 0 | + | 15 20 2 0 0 0 0 |
| − | 4 34 2 0 0 0 0 | + | 4 34 2 0 0 0 0 |
| − | 20 19 1 0 0 0 0 | + | 20 19 1 0 0 0 0 |
| − | 6 9 1 0 0 0 0 | + | 6 9 1 0 0 0 0 |
| − | 19 18 2 0 0 0 0 | + | 19 18 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 15 1 0 0 0 0 | + | 10 15 1 0 0 0 0 |
| − | 18 17 1 0 0 0 0 | + | 18 17 1 0 0 0 0 |
| − | 10 14 1 0 0 0 0 | + | 10 14 1 0 0 0 0 |
| − | 17 16 2 0 0 0 0 | + | 17 16 2 0 0 0 0 |
| − | 14 35 2 0 0 0 0 | + | 14 35 2 0 0 0 0 |
| − | 16 15 1 0 0 0 0 | + | 16 15 1 0 0 0 0 |
| − | 18 21 1 0 0 0 0 | + | 18 21 1 0 0 0 0 |
| − | 32 43 1 0 0 0 0 | + | 32 43 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 29 28 1 0 0 0 0 | + | 29 28 1 0 0 0 0 |
| − | 24 22 1 0 0 0 0 | + | 24 22 1 0 0 0 0 |
| − | 29 33 1 6 0 0 0 | + | 29 33 1 6 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 21 36 2 0 0 0 0 | + | 21 36 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 24 23 1 0 0 0 0 | + | 24 23 1 0 0 0 0 |
| − | 4 12 1 0 0 0 0 | + | 4 12 1 0 0 0 0 |
| − | 23 37 1 0 0 0 0 | + | 23 37 1 0 0 0 0 |
| − | 11 1 1 0 0 0 0 | + | 11 1 1 0 0 0 0 |
| − | 23 38 2 0 0 0 0 | + | 23 38 2 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 27 39 2 0 0 0 0 | + | 27 39 2 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMCCPTFOo002 | + | ID BMCCPTFOo002 |
| − | NAME | + | NAME 2- [ [4- [ [4- [(2-Amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl) methyl-formylamino] benzoyl] amino] -5-hydroxy-5-oxopentanoyl] amino] pentanedioicacid |
| − | FORMULA C25H30N8O10 | + | CAS_RN 29552-62-3 |
| − | EXACTMASS 602.2084 | + | FORMULA C25H30N8O10 |
| − | AVERAGEMASS 602.5536 | + | EXACTMASS 602.2084 |
| − | SMILES OC(=O)[C@@H](NC(CC[C@@H](C(O)=O)NC(c(c3)ccc(c3)N(C=O)CC(N2)CNC(=C21)N=C(N)NC1=O)=O)=O)CCC(O)=O | + | AVERAGEMASS 602.5536 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05928 | + | SMILES OC(=O)[C@@H](NC(CC[C@@H](C(O)=O)NC(c(c3)ccc(c3)N(C=O)CC(N2)CNC(=C21)N=C(N)NC1=O)=O)=O)CCC(O)=O |
| + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05928 | ||
M END | M END | ||
| − | |||
Latest revision as of 18:02, 11 June 2010
Copyright: ARM project http://www.metabolome.jp/
43 45 0 0 1 0 0 0 0 0999 V2000
17.5885 -1.7500 0.0000 N 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
18.4545 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
14.9904 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 -1.7500 0.0000 N 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
13.2583 -0.2500 0.0000 N 0 0 0 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
16.7224 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3205 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 1.2500 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
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
11.5263 -0.2500 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
8.9282 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1962 1.2500 0.0000 C 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
6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.7500 0.0000 C 0 0 2 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
3.7321 -1.7500 0.0000 C 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
6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5885 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33 27 1 0 0 0 0
2 13 1 0 0 0 0
28 40 1 0 0 0 0
29 30 1 0 0 0 0
28 41 2 0 0 0 0
31 32 1 0 0 0 0
32 42 2 0 0 0 0
11 12 2 0 0 0 0
12 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
15 20 2 0 0 0 0
4 34 2 0 0 0 0
20 19 1 0 0 0 0
6 9 1 0 0 0 0
19 18 2 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
18 17 1 0 0 0 0
10 14 1 0 0 0 0
17 16 2 0 0 0 0
14 35 2 0 0 0 0
16 15 1 0 0 0 0
18 21 1 0 0 0 0
32 43 1 0 0 0 0
21 22 1 0 0 0 0
29 28 1 0 0 0 0
24 22 1 0 0 0 0
29 33 1 6 0 0 0
24 25 1 1 0 0 0
30 31 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
2 3 1 0 0 0 0
21 36 2 0 0 0 0
3 4 1 0 0 0 0
24 23 1 0 0 0 0
4 12 1 0 0 0 0
23 37 1 0 0 0 0
11 1 1 0 0 0 0
23 38 2 0 0 0 0
1 2 2 0 0 0 0
27 39 2 0 0 0 0
S SKP 7
ID BMCCPTFOo002
NAME 2- [ [4- [ [4- [(2-Amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl) methyl-formylamino] benzoyl] amino] -5-hydroxy-5-oxopentanoyl] amino] pentanedioicacid
CAS_RN 29552-62-3
FORMULA C25H30N8O10
EXACTMASS 602.2084
AVERAGEMASS 602.5536
SMILES OC(=O)[C@@H](NC(CC[C@@H](C(O)=O)NC(c(c3)ccc(c3)N(C=O)CC(N2)CNC(=C21)N=C(N)NC1=O)=O)=O)CCC(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05928
M END
