Mol:BMCCPPCB0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
64 71 0 0 1 0 0 0 0 0999 V2000
9.0980 0.8582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9296 0.7053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0412 -0.1328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2785 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0672 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2785 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0580 -2.1766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3444 -2.1766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1238 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1238 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 0.4363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1238 0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1238 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 2.4194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3271 2.3078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4800 1.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7012 0.0794 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
7.7012 -0.9206 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
6.7012 0.0794 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
7.7012 1.0794 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
8.9660 1.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1104 1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9208 0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3022 1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0412 -0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5412 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5412 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7743 -1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0091 -2.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0580 -3.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9240 -3.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7566 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1633 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -4.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 -1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 1.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6281 2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5870 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6209 3.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8285 4.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9604 5.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0165 3.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7339 3.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7901 -3.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6923 2.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 2.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 -4.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9823 -5.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9240 -4.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0412 -0.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0412 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8849 5.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1680 5.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7619 4.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4233 4.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2934 1.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 0.0794 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0
12 13 1 0 0 0 0
37 54 1 0 0 0 0
13 14 1 0 0 0 0
37 55 2 0 0 0 0
22 11 1 0 0 0 0
33 34 1 0 0 0 0
19 18 1 0 0 0 0
34 50 1 0 0 0 0
28 29 1 0 0 0 0
34 56 2 0 0 0 0
45 46 1 0 0 0 0
29 30 1 0 0 0 0
23 16 1 0 0 0 0
30 57 1 0 0 0 0
17 16 1 0 0 0 0
30 58 2 0 0 0 0
17 18 1 0 0 0 0
19 23 1 0 0 0 0
16 15 2 0 0 0 0
15 14 1 0 0 0 0
12 38 1 0 0 0 0
46 47 1 0 0 0 0
11 10 2 0 0 0 0
10 9 1 0 0 0 0
6 21 1 0 0 0 0
7 32 1 1 0 0 0
3 28 1 6 0 0 0
47 59 1 0 0 0 0
9 8 1 0 0 0 0
47 60 2 0 0 0 0
8 7 1 0 0 0 0
18 48 1 1 0 0 0
7 6 1 0 0 0 0
48 49 1 0 0 0 0
21 9 2 0 0 0 0
49 61 1 0 0 0 0
2 1 1 0 0 0 0
49 62 2 0 0 0 0
13 40 1 6 0 0 0
20 4 2 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
1 20 1 1 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
17 44 1 6 0 0 0
19 1 1 6 0 0 0
40 41 1 0 0 0 0
7 33 1 6 0 0 0
41 42 1 0 0 0 0
8 35 1 6 0 0 0
2 26 1 6 0 0 0
35 36 1 0 0 0 0
2 25 1 1 0 0 0
42 52 2 0 0 0 0
26 27 1 0 0 0 0
14 22 2 0 0 0 0
27 51 1 0 0 0 0
42 53 1 0 0 0 0
27 63 2 0 0 0 0
1 24 1 6 0 0 0
17 45 1 1 0 0 0
5 31 1 0 0 0 0
11 12 1 0 0 0 0
15 43 1 0 0 0 0
12 39 1 0 0 0 0
23 64 1 0 0 0 0
20 64 1 0 0 0 0
21 64 1 0 0 0 0
36 37 1 0 0 0 0
64 22 1 0 0 0 0
S SKP 7
ID BMCCPPCB0011
NAME 3- [(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R) -2,7-Bis (2-Amino-2-oxoethyl) -8,13,17-tris(2-carboxyethyl) -18- (carboxymethyl) -1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-21-id-3-yl] propanoic acid; cobalt(2+)
FORMULA C45H61CoN6O12
EXACTMASS 936.3679
AVERAGEMASS 936.9322
SMILES OC(=O)C[C@@H]([C@@H]83)[C@](CCC(O)=O)(C)C(N86)=C(C(=N51)[C@@H](CCC(O)=O)C(C)(C)C1=CC(=N72)[C@H]([C@@](C)(C(=C(C(=N([Co+2]567)4)[C@H]([C@]([C@@]34C)(C)CC(N)=O)CCC(O)=O)C)2)CC(N)=O)CCC(O)=O)C
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06504
M END
