Mol:BMCCPPPC0004
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
65 69 0 0 1 0 0 0 0 0999 V2000
7.3447 2.5467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
6.3666 3.2573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3884 2.5467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7620 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4530 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 -0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 -1.5959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7620 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8666 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8447 -2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8228 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9274 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7364 -1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1319 -0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9274 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3010 2.5467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3228 3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3447 2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4312 2.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0575 -1.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6319 -1.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2582 2.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6203 1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9257 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9543 4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1855 4.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4373 2.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2099 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5541 -3.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2973 -4.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0893 -5.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1353 -3.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3921 -4.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7309 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1376 -2.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1322 -2.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2520 2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8888 3.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8833 3.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4711 4.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3228 4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1889 4.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7200 -1.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5389 -3.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8325 -5.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1383 -5.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 -2.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 3.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4411 -3.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6001 -5.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0643 4.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4656 3.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0549 4.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1889 5.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5906 1.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1800 5.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5977 5.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17 44 1 1 0 0 0
11 12 2 0 0 0 0
36 37 1 0 0 0 0
12 13 1 0 0 0 0
37 51 1 0 0 0 0
13 14 2 0 0 0 0
37 52 2 0 0 0 0
22 11 1 0 0 0 0
33 34 1 0 0 0 0
18 19 2 0 0 0 0
34 53 1 0 0 0 0
29 30 1 0 0 0 0
34 54 2 0 0 0 0
44 45 1 0 0 0 0
30 31 1 0 0 0 0
23 16 2 0 0 0 0
31 55 1 0 0 0 0
17 16 1 0 0 0 0
31 56 2 0 0 0 0
17 18 1 0 0 0 0
19 23 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
12 38 1 0 0 0 0
45 46 1 0 0 0 0
38 39 1 0 0 0 0
11 10 1 0 0 0 0
39 57 1 0 0 0 0
10 9 1 0 0 0 0
39 58 2 0 0 0 0
6 21 2 0 0 0 0
7 32 1 1 0 0 0
3 29 1 1 0 0 0
46 59 1 0 0 0 0
9 8 2 0 0 0 0
46 60 2 0 0 0 0
8 7 1 0 0 0 0
18 47 1 0 0 0 0
7 6 1 0 0 0 0
47 48 1 0 0 0 0
21 9 1 0 0 0 0
48 61 1 0 0 0 0
2 1 1 0 0 0 0
48 62 2 0 0 0 0
13 40 1 0 0 0 0
20 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
1 20 1 4 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
17 43 1 6 0 0 0
1 19 1 0 0 0 0
40 41 1 0 0 0 0
1 24 1 0 0 0 0
7 33 1 6 0 0 0
24 63 2 0 0 0 0
41 42 1 0 0 0 0
24 25 1 0 0 0 0
8 35 1 0 0 0 0
2 27 1 6 0 0 0
35 36 1 0 0 0 0
2 26 1 1 0 0 0
42 49 2 0 0 0 0
27 28 1 0 0 0 0
14 22 1 0 0 0 0
28 64 1 0 0 0 0
42 50 1 0 0 0 0
28 65 2 0 0 0 0
S SKP 7
ID BMCCPPPC0004
NAME Precorrin 4
FORMULA C44H52N4O17
EXACTMASS 908.3327
AVERAGEMASS 908.9004
SMILES C(C4)([C@]1(CCC(O)=O)C)=NC(C(N2)(C(C)=O)[C@](CC(O)=O)([C@H](CCC(O)=O)C2=CC(=N3)[C@](C(=C(Cc(c5CC(O)=O)nc(c5CCC(O)=O)4)3)CCC(O)=O)(C)CC(O)=O)C)=C(CC(O)=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06407
M END
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