Mol:BMCCPPPR0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
60 64 0 0 0 0 0 0 0 0999 V2000
6.2529 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1578 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2778 -3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0651 -2.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0459 -2.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8774 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0860 -1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5499 -0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6281 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4330 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8774 1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9725 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8525 3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0651 2.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0844 2.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6973 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0844 -2.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4330 -0.9808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0459 2.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6973 0.9808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3051 -3.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 -4.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7859 -5.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0193 -6.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6085 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6081 -2.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5499 -0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0499 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0499 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8252 3.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7040 3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6190 4.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3444 5.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1110 6.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 2.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 3.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6080 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 -1.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 -0.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 4.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 -2.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 -3.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9781 -6.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 -6.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0853 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1306 -3.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5499 -0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5499 0.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7302 2.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5566 3.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1521 6.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8363 6.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16 15 2 0 0 0 0
14 15 1 0 0 0 0
14 23 2 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
24 16 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
23 11 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
19 24 1 0 0 0 0
19 20 2 0 0 0 0
20 1 1 0 0 0 0
9 22 1 0 0 0 0
22 6 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
21 1 2 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 21 1 0 0 0 0
6 5 1 0 0 0 0
4 5 2 0 0 0 0
13 37 1 0 0 0 0
12 35 1 0 0 0 0
35 36 1 0 0 0 0
8 32 1 0 0 0 0
33 34 1 0 0 0 0
32 33 1 0 0 0 0
7 30 1 0 0 0 0
30 31 1 0 0 0 0
3 27 1 0 0 0 0
2 25 1 0 0 0 0
18 43 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
43 44 1 0 0 0 0
17 40 1 0 0 0 0
40 41 1 0 0 0 0
42 47 1 0 0 0 0
42 48 2 0 0 0 0
41 42 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
26 49 1 0 0 0 0
26 50 2 0 0 0 0
29 51 1 0 0 0 0
29 52 2 0 0 0 0
31 53 1 0 0 0 0
31 54 2 0 0 0 0
34 55 1 0 0 0 0
34 56 2 0 0 0 0
36 57 2 0 0 0 0
36 58 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 59 1 0 0 0 0
39 60 2 0 0 0 0
S SKP 7
ID BMCCPPPR0007
NAME Uroporphyrin III
FORMULA C40H38N4O16
EXACTMASS 830.2282
AVERAGEMASS 830.747
SMILES c(CC(O)=O)(c14)c(CCC(O)=O)c(cc(c(CCC(O)=O)2)nc(cc(c3CCC(O)=O)nc(cc(C=5CCC(O)=O)nc(C5CC(O)=O)c4)c(CC(O)=O)3)c2CC(O)=O)n1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02469
M END
