Mol:BMCCPPHM0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 50 0 0 0 0 0 0 0 0999 V2000
4.4013 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 1.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6126 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 2.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6218 3.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3355 3.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5560 2.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3447 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5560 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2347 1.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2347 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5560 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3447 -0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5560 -0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3355 -1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6218 -1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 -0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6126 -0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 0.8613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 1.8613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9786 0.8613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 -0.1387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9232 3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5165 4.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0437 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0437 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9573 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7663 -0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6798 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9232 -2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5165 -3.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1043 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0988 -3.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 -2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 0.8613 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
10.6617 -1.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6975 -4.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 21 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 22 1 0 0 0 0
21 1 1 0 0 0 0
1 20 1 0 0 0 0
20 19 2 0 0 0 0
19 24 1 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
24 16 2 0 0 0 0
16 15 1 0 0 0 0
15 14 2 0 0 0 0
14 23 1 0 0 0 0
23 11 1 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
19 18 1 0 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
14 13 1 0 0 0 0
13 12 2 0 0 0 0
12 11 1 0 0 0 0
9 8 1 0 0 0 0
8 7 2 0 0 0 0
7 6 1 0 0 0 0
21 41 1 0 0 0 0
41 23 1 0 0 0 0
22 41 1 0 0 0 0
41 24 1 0 0 0 0
2 25 1 0 0 0 0
3 26 1 0 0 0 0
26 27 2 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
29 30 2 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 42 2 0 0 0 0
34 35 1 0 0 0 0
17 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
38 43 2 0 0 0 0
18 40 1 0 0 0 0
S SKP 7
ID BMCCPPHM0002
NAME 4- [7,12-Di(ethenyl) -3,8,13,17-tetramethyl-18- (3-oxobutyl) porphyrin-21,23-diid-2-yl] butan-2-one; iron(5+)
FORMULA C36H36FeN4O2
EXACTMASS 612.2187
AVERAGEMASS 612.5418
SMILES C(C(CCC(C)=O)=8)(C=6)=N(C(C8C)=1)[Fe+3](N=43)(n57)n(c2C=C3C(C)=C(C4C=c5c(C)c(CCC(C)=O)c67)C=C)c(c(c(C=C)2)C)C1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00995
M END
