Mol:BMCCPPBL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 46 0 0 0 0 0 0 0 0999 V2000
4.7246 -2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 -3.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2246 -3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 -3.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -3.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7279 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7060 -3.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2060 -2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5369 -1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7448 -0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0016 0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1062 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1926 1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5235 0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4487 2.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7796 3.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 -2.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6233 -1.8338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0235 0.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 2.2277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -3.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2246 -4.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0907 -5.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1127 -3.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2005 -2.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6073 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6018 -1.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9722 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9722 2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8382 3.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 2.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4432 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 5.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1896 -1.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0085 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7042 2.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8382 4.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19 18 1 0 0 0 0
16 23 1 0 0 0 0
23 19 1 0 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
34 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
14 13 2 0 0 0 0
11 22 1 0 0 0 0
22 14 1 0 0 0 0
13 12 1 0 0 0 0
12 11 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
9 8 2 0 0 0 0
6 21 1 0 0 0 0
21 9 1 0 0 0 0
8 7 1 0 0 0 0
7 6 2 0 0 0 0
7 27 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
4 3 1 0 0 0 0
2 1 1 0 0 0 0
1 20 1 0 0 0 0
20 4 1 0 0 0 0
3 2 2 0 0 0 0
19 43 2 0 0 0 0
1 38 2 0 0 0 0
12 31 1 0 0 0 0
31 32 1 0 0 0 0
33 41 1 0 0 0 0
33 42 2 0 0 0 0
32 33 1 0 0 0 0
8 28 1 0 0 0 0
28 29 1 0 0 0 0
30 39 1 0 0 0 0
30 40 2 0 0 0 0
29 30 1 0 0 0 0
18 36 1 0 0 0 0
36 37 2 0 0 0 0
17 35 1 0 0 0 0
3 25 1 0 0 0 0
25 26 2 0 0 0 0
2 24 1 0 0 0 0
S SKP 7
ID BMCCPPBL0001
NAME Bilirubin
FORMULA C33H36N4O6
EXACTMASS 584.2634
AVERAGEMASS 584.6623
SMILES c(CCC(O)=O)(c1C)c(Cc(n3)c(c(C)c3C=c(n4)c(c(C)c(=O)4)C=C)CCC(O)=O)nc1C=c(n2)c(c(c2=O)C=C)C
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00486
M END
