Mol:BMCCPPBL0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
61 64 0 0 0 0 0 0 0 0999 V2000
4.4190 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 -3.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9190 -3.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 -3.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6791 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4223 -2.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4004 -3.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9004 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2313 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4392 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6960 0.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8006 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8870 1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2179 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4740 3.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5604 3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 -2.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3177 -1.9074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7179 -0.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 2.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -4.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9190 -4.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7851 -5.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7851 -6.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8071 -4.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8017 -4.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9004 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4004 -1.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4004 -1.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6666 1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6666 2.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6791 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4223 3.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2143 4.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5444 3.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 5.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1466 6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2380 -0.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -5.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9190 -6.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6511 -6.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2084 -5.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3895 -3.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9004 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9004 -0.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4858 2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5326 3.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9575 4.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2633 4.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5389 3.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9566 4.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 6.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 6.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 20 1 0 0 0 0
20 1 1 0 0 0 0
1 2 2 0 0 0 0
1 24 1 0 0 0 0
24 45 1 0 0 0 0
2 25 1 0 0 0 0
25 26 1 0 0 0 0
26 47 2 0 0 0 0
26 46 1 0 0 0 0
3 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 49 1 0 0 0 0
29 48 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 21 1 0 0 0 0
21 9 1 0 0 0 0
9 8 2 0 0 0 0
8 7 1 0 0 0 0
7 6 2 0 0 0 0
7 30 1 0 0 0 0
30 31 1 0 0 0 0
31 51 1 0 0 0 0
31 50 2 0 0 0 0
8 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 53 1 0 0 0 0
34 52 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 22 1 0 0 0 0
22 14 1 0 0 0 0
14 13 2 0 0 0 0
13 12 1 0 0 0 0
12 11 2 0 0 0 0
12 35 1 0 0 0 0
35 36 1 0 0 0 0
36 54 1 0 0 0 0
36 55 2 0 0 0 0
13 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 56 1 0 0 0 0
39 57 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 23 1 0 0 0 0
23 19 1 0 0 0 0
19 18 2 0 0 0 0
18 17 1 0 0 0 0
17 16 2 0 0 0 0
17 40 1 0 0 0 0
40 41 1 0 0 0 0
41 58 1 0 0 0 0
41 59 2 0 0 0 0
18 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 61 1 0 0 0 0
44 60 2 0 0 0 0
S SKP 7
ID BMCCPPBL0006
NAME Hydroxy-methylbilane
FORMULA C40H46N4O17
EXACTMASS 854.2857
AVERAGEMASS 854.81
SMILES OC(=O)Cc(c(Cc(c(CCC(O)=O)4)nc(CO)c4CC(O)=O)3)c(c(n3)Cc(n1)c(CC(O)=O)c(CCC(O)=O)c1Cc(n2)c(c(CCC(O)=O)c2)CC(O)=O)CCC(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01024
M END
