Mol:BMCCPPHM0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
59 66 0 0 1 0 0 0 0 0999 V2000
-2.3052 1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6399 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3713 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 0.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 0.9466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2603 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3721 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5472 -0.5584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7612 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 -1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 -0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 -0.5847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5907 2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 0.2321 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0
-4.4649 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -2.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 -3.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 -4.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 -4.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 -3.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 -4.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 -3.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 -1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9236 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 3.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 2.9195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.9810 3.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2185 2.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 4.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6790 4.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 4.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 4.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 3.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5356 4.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 4.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 4.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 3.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 4.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 4.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 4.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7512 4.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7512 3.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 4.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 1 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 6 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 11 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 16 1 0 0 0 0
1 21 1 0 0 0 0
21 10 2 0 0 0 0
7 22 1 0 0 0 0
22 19 2 0 0 0 0
4 23 1 0 0 0 0
23 11 2 0 0 0 0
14 24 1 0 0 0 0
24 16 2 0 0 0 0
5 25 1 0 0 0 0
25 6 1 0 0 0 0
25 15 1 0 0 0 0
25 20 1 0 0 0 0
3 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
17 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
18 38 1 0 0 0 0
8 39 1 0 0 0 0
39 40 1 0 0 0 0
9 41 1 0 0 0 0
2 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 4 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
A 25
Fe2+
S SKP 6
ID BMCCPPHM0007
NAME Heme O
FORMULA C49H60FeN4O5
EXACTMASS 840.3913
AVERAGEMASS 840.8696
SMILES CC(C)=CCCC(C)=CCCC(C)=CCCC(c(c1C)c(C=4)n([Fe+2]876)c1C=C(N8=2)C(C)=C(C2C=c(n37)c(c(c3=CC(=N56)C(=C(C45)C)CC)C)CCC(O)=O)CCC(O)=O)O
M END
