Mol:BMCCPPHM0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
63 70 0 0 1 0 0 0 0 0999 V2000
8.2785 -1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0580 -2.2561 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.3444 -2.2561 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.1238 -1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1238 -0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 -0.3568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.4451 0.3568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
6.1238 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1238 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3444 2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0580 2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2785 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0672 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2785 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9573 0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9573 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2785 -0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0672 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7012 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7012 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0091 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0580 -3.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9240 -3.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7566 -3.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1633 -3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -4.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 -1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9451 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7566 3.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7621 2.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6458 3.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2391 3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8268 4.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7663 0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6798 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4888 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7663 -0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6617 -1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7901 -3.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9240 -4.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3553 2.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1743 3.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7012 -0.0000 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0
9.8214 4.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4201 5.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 -4.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9823 -5.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3843 2.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4024 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7482 -2.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4708 -2.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 -2.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 -1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 2.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 21 1 0 0 0 0
24 19 2 0 0 0 0
21 1 1 0 0 0 0
1 20 2 0 0 0 0
20 19 1 0 0 0 0
22 9 1 0 0 0 0
23 11 1 0 0 0 0
11 10 1 0 0 0 0
10 9 2 0 0 0 0
16 17 1 0 0 0 0
19 18 1 0 0 0 0
1 2 1 0 0 0 0
4 3 1 0 0 0 0
6 7 1 0 0 0 0
9 8 1 0 0 0 0
11 12 2 0 0 0 0
14 13 2 0 0 0 0
17 18 2 0 0 0 0
2 3 1 0 0 0 0
8 7 1 0 0 0 0
12 13 1 0 0 0 0
17 42 1 0 0 0 0
18 45 1 0 0 0 0
12 37 1 0 0 0 0
13 39 1 0 0 0 0
8 34 1 4 0 0 0
7 32 1 0 0 0 0
3 28 1 4 0 0 0
2 26 1 0 0 0 0
27 47 1 0 0 0 0
27 48 2 0 0 0 0
26 27 1 0 0 0 0
38 49 1 0 0 0 0
38 50 2 0 0 0 0
37 38 1 0 0 0 0
23 51 1 0 0 0 0
24 51 1 0 0 0 0
22 51 1 0 0 0 0
21 51 1 0 0 0 0
39 40 1 0 0 0 0
41 52 1 0 0 0 0
41 53 2 0 0 0 0
40 41 1 0 0 0 0
32 33 1 0 0 0 0
28 29 1 0 0 0 0
30 54 1 0 0 0 0
30 55 2 0 0 0 0
29 30 1 0 0 0 0
14 15 1 0 0 0 0
2 25 1 4 0 0 0
14 23 1 0 0 0 0
45 46 1 0 0 0 0
24 16 1 0 0 0 0
16 15 2 0 0 0 0
22 6 2 0 0 0 0
6 5 1 0 0 0 0
5 4 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 56 1 0 0 0 0
44 57 2 0 0 0 0
46 58 1 0 0 0 0
46 59 2 0 0 0 0
7 31 1 4 0 0 0
33 60 1 0 0 0 0
33 61 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 62 1 0 0 0 0
36 63 2 0 0 0 0
S SKP 7
ID BMCCPPHM0009
NAME Siroheme
FORMULA C42H44FeN4O16
EXACTMASS 916.2101
AVERAGEMASS 916.6611
SMILES C(C(O)=O)CC(C8=5)C(C)(CC(O)=O)C(=N78)C=C(C(CCC(O)=O)1)N([Fe+2]763)C(=CC(=N26)C(CC(O)=O)=C(C2=Cc(c(CCC(O)=O)4)n(c(C5)c(CC(O)=O)4)3)CCC(O)=O)C(CC(O)=O)1C
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00748
M END
