Mol:BMCCPPHM0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
58 65 0 0 1 0 0 0 0 0999 V2000
10.8101 -0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5896 -0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8759 -0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6554 -0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8667 -0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6554 0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9767 0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9767 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6554 1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8667 2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6554 2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8759 3.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5896 3.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8101 2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5988 2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8101 1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4888 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4888 0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8101 0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5988 -0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2328 0.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2328 1.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2328 2.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2328 1.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1774 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2882 -1.7993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
9.6949 -2.7128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.1071 -3.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5139 -4.4354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
8.9261 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3328 -6.1580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7450 -6.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2936 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5084 -4.5399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1677 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1677 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2541 1.8037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 1.9847 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.7226 2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 2.1658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 0.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2882 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1774 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7706 5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3584 6.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2979 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2114 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0204 2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2979 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2328 1.2658 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0
3.8271 3.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9315 -5.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9159 3.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9340 1.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3529 5.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9517 6.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 2 0 0 0 0
3 2 1 0 0 0 0
2 1 2 0 0 0 0
1 21 1 0 0 0 0
4 21 1 0 0 0 0
1 20 1 0 0 0 0
20 19 2 0 0 0 0
19 18 1 0 0 0 0
18 17 2 0 0 0 0
19 24 1 0 0 0 0
24 16 2 0 0 0 0
16 17 1 0 0 0 0
16 15 1 0 0 0 0
15 14 2 0 0 0 0
14 13 1 0 0 0 0
14 23 1 0 0 0 0
23 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
11 10 2 0 0 0 0
10 9 1 0 0 0 0
9 22 2 0 0 0 0
22 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
21 52 1 0 0 0 0
52 22 1 0 0 0 0
52 24 1 0 0 0 0
52 23 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 53 2 0 0 0 0
39 43 1 4 0 0 0
41 42 1 0 0 0 0
3 26 1 0 0 0 0
26 33 1 4 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 4 0 0 0
30 31 1 0 0 0 0
30 54 2 0 0 0 0
31 32 1 0 0 0 0
2 25 1 0 0 0 0
18 51 1 0 0 0 0
17 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 55 1 0 0 0 0
50 56 2 0 0 0 0
13 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 57 2 0 0 0 0
47 58 1 0 0 0 0
12 44 1 0 0 0 0
S SKP 7
ID BMCCPPHM0006
NAME 3- [7,12-bis[1- [2-amino-3- (methylamino) -3-oxopropyl] sulfanylethyl] -18- (2-carboxyethyl) -3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl] propanoic acid; iron(2+)
FORMULA C41H50FeN8O6S2
EXACTMASS 870.2644
AVERAGEMASS 870.863
SMILES CC(=C8CSCC(C(=O)NC)N)C(=C5)N(=C87)[Fe+2](N=23)(n64)n(c1=C7)c(=CC2C(=C(C)C3=Cc4c(C)c(c56)C(SCC(C(NC)=O)N)C)CCC(O)=O)c(c1C)CCC(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00126
M END
