Mol:BMCCPPBL0003
From Metabolomics.JP
(Difference between revisions)
| Line 92: | Line 92: | ||
39 42 1 0 | 39 42 1 0 | ||
39 43 2 0 | 39 43 2 0 | ||
| − | S SKP | + | S SKP 6 |
ID BMCCPPBL0003 | ID BMCCPPBL0003 | ||
| + | NAME D-Urobilinogen | ||
FORMULA C33H42N4O6 | FORMULA C33H42N4O6 | ||
EXACTMASS 590.310435096 | EXACTMASS 590.310435096 | ||
AVERAGEMASS 590.70994 | AVERAGEMASS 590.70994 | ||
| + | SMILES C(C=1CC)(Cc(c4C)nc(c4CCC(O)=O)Cc(c(CCC(O)=O)2)nc(CC(C(C)=3)NC(C3C=C)=O)c2C)NC(=O)C1C | ||
SMILES C(C=1CC)(Cc(c4C)nc(c4CCC(O)=O)Cc(c(CCC(O)=O)2)nc(CC(C(C)=3)NC(C3C=C)=O)c2C)NC(=O)C1C | SMILES C(C=1CC)(Cc(c4C)nc(c4CCC(O)=O)Cc(c(CCC(O)=O)2)nc(CC(C(C)=3)NC(C3C=C)=O)c2C)NC(=O)C1C | ||
M END | M END | ||
Revision as of 10:39, 17 February 2010
Copyright: ARM project http://www.metabolome.jp/
43 46 0 0 0 0 0 0 0 0999 V2000
-1.9192 -1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1742 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5067 -3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 -2.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -2.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 -1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 -0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1169 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5593 1.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0942 -1.8459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 -1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 1.8379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 -2.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5067 -3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 -4.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -3.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5985 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9341 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 2.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 2.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 4.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4041 -1.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 3.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 3.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 2.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1670 -0.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1670 -1.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 22 1 0
16 23 1 1
4 20 1 1
4 3 1 0
3 2 2 0
1 20 1 0
14 15 1 0
4 5 1 0
5 6 1 0
16 15 1 0
1 36 2 0
7 6 2 0
19 37 2 0
12 11 2 0
3 25 1 0
16 17 1 0
25 26 1 0
8 28 1 0
23 19 1 0
28 29 1 0
19 18 1 0
21 9 1 0
12 30 1 0
9 8 2 0
30 31 1 0
8 7 1 0
6 21 1 0
31 38 1 0
18 17 2 0
29 39 1 0
9 10 1 0
7 27 1 0
10 11 1 0
13 32 1 0
2 1 1 0
17 33 1 0
22 14 1 0
18 34 1 0
14 13 2 0
34 35 2 0
13 12 1 0
2 24 1 0
38 40 2 0
38 41 1 0
39 42 1 0
39 43 2 0
S SKP 6
ID BMCCPPBL0003
NAME D-Urobilinogen
FORMULA C33H42N4O6
EXACTMASS 590.310435096
AVERAGEMASS 590.70994
SMILES C(C=1CC)(Cc(c4C)nc(c4CCC(O)=O)Cc(c(CCC(O)=O)2)nc(CC(C(C)=3)NC(C3C=C)=O)c2C)NC(=O)C1C
SMILES C(C=1CC)(Cc(c4C)nc(c4CCC(O)=O)Cc(c(CCC(O)=O)2)nc(CC(C(C)=3)NC(C3C=C)=O)c2C)NC(=O)C1C
M END
