Mol:BMCCPPHM0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 49 0 0 0 0 0 0 0 0999 V2000
-2.4639 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 2.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 2.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2869 2.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 2.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2869 -0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 -0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 -0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 -0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 2.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 0.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9672 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9672 2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 4.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 4.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9672 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8902 0.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -2.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 -3.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 1.3318 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
3.8615 -0.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 -4.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 21 1 0
4 5 1 0
5 6 2 0
6 22 1 0
21 1 1 0
1 20 1 0
20 19 2 0
19 24 1 0
1 2 2 0
2 3 1 0
3 4 2 0
24 16 2 0
16 15 1 0
15 14 2 0
14 23 1 0
23 11 1 0
11 10 2 0
10 9 1 0
9 22 2 0
19 18 1 0
18 17 2 0
17 16 1 0
14 13 1 0
13 12 2 0
12 11 1 0
9 8 1 0
8 7 2 0
7 6 1 0
21 40 1 0
40 23 1 0
22 40 1 0
40 24 1 0
2 25 1 0
3 26 1 0
26 27 2 0
7 28 1 0
8 29 1 0
12 30 1 0
13 31 1 0
31 32 1 0
32 33 1 0
33 41 2 0
33 34 1 0
17 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 42 2 0
18 39 1 0
M CHG 1 40 3
S SKP 6
ID BMCCPPHM0001
NAME 3- [18- (2-carboxyethyl) -8-ethenyl-3,7,12,13,17-pentamethylporphyrin-22,24-diid-2-yl] propanoic acid; iron(5+)
FORMULA C33H32FeN4O4
EXACTMASS 604.177297632
AVERAGEMASS 604.47674
SMILES C(CCC(C=86)=C(C)C(N48)=Cc(n31)c(C)c(C=C)c1C=C(N=25)C(=C(C2C=c(c7C)n(c(c7CCC(O)=O)=C6)[Fe+3]345)C)C)(O)=O
M END
