Mol:BMCCPPPR0009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 60 64 0 0 0 0 0 0 0 0999 V2000 | + | 60 64 0 0 0 0 0 0 0 0999 V2000 |
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| − | 11.5499 -1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5499 -1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 8.8525 3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.8525 3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.9725 2.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.9725 2.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.8774 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.8774 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.4330 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.4330 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.4330 -1.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.4330 -1.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.0844 -2.7384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0844 -2.7384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6973 0.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6973 0.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 8.7035 -6.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.7035 -6.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.1179 0.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.1179 0.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.7787 0.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.7787 0.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.6535 -4.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.6535 -4.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.1303 -3.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.1303 -3.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.1521 6.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1521 6.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 18 17 1 0 0 0 0 | + | 18 17 1 0 0 0 0 |
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| − | 16 15 1 0 0 0 0 | + | 16 15 1 0 0 0 0 |
| − | 31 52 2 0 0 0 0 | + | 31 52 2 0 0 0 0 |
| − | 15 14 1 0 0 0 0 | + | 15 14 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 2 25 1 0 0 0 0 | + | 2 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 17 40 1 0 0 0 0 | + | 17 40 1 0 0 0 0 |
| − | 26 53 1 0 0 0 0 | + | 26 53 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 26 54 2 0 0 0 0 | + | 26 54 2 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 3 27 1 0 0 0 0 | + | 3 27 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 34 47 1 0 0 0 0 | + | 34 47 1 0 0 0 0 |
| − | 29 55 1 0 0 0 0 | + | 29 55 1 0 0 0 0 |
| − | 29 56 2 0 0 0 0 | + | 29 56 2 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 42 57 2 0 0 0 0 | + | 42 57 2 0 0 0 0 |
| − | 42 58 1 0 0 0 0 | + | 42 58 1 0 0 0 0 |
| − | 44 59 2 0 0 0 0 | + | 44 59 2 0 0 0 0 |
| − | 44 60 1 0 0 0 0 | + | 44 60 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMCCPPPR0009 | + | ID BMCCPPPR0009 |
| − | NAME Uroporphyrinogen III | + | NAME Uroporphyrinogen III |
| − | FORMULA C40H44N4O16 | + | FORMULA C40H44N4O16 |
| − | EXACTMASS 836.2752 | + | EXACTMASS 836.2752 |
| − | AVERAGEMASS 836.7947 | + | AVERAGEMASS 836.7947 |
| − | SMILES OC(=O)Cc(c1CCC(O)=O)c(C4)nc1Cc(n2)c(c(CCC(O)=O)c2Cc(n3)c(CC(O)=O)c(CCC(O)=O)c3Cc(c5CCC(O)=O)nc4c5CC(O)=O)CC(O)=O | + | SMILES OC(=O)Cc(c1CCC(O)=O)c(C4)nc1Cc(n2)c(c(CCC(O)=O)c2Cc(n3)c(CC(O)=O)c(CCC(O)=O)c3Cc(c5CCC(O)=O)nc4c5CC(O)=O)CC(O)=O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01051 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01051 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
60 64 0 0 0 0 0 0 0 0999 V2000
10.6281 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5499 -1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0860 -2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8774 -2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0459 -2.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0651 -2.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2778 -3.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1578 -3.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 -2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6973 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0844 1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0651 2.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8525 3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9725 2.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8774 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4330 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4330 -1.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0844 -2.7384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6973 0.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0459 1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5223 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8063 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6085 -3.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6081 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1306 -3.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 -4.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4701 -5.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3051 -3.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3313 -4.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4787 -5.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6080 0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 2.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 2.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 3.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6190 4.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3444 4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1110 5.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8252 3.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7040 2.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 4.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 -4.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 -6.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 -1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 -1.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1954 -4.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7035 -6.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1179 0.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7787 0.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6535 -4.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1303 -3.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1521 6.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8363 6.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7302 1.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5566 3.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 22 1 0 0 0 0
34 48 2 0 0 0 0
38 39 1 0 0 0 0
12 35 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
22 6 1 0 0 0 0
13 14 2 0 0 0 0
43 44 1 0 0 0 0
35 36 1 0 0 0 0
23 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
14 23 1 0 0 0 0
39 45 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
36 49 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
1 21 1 0 0 0 0
36 50 2 0 0 0 0
39 46 2 0 0 0 0
18 43 1 0 0 0 0
7 30 1 0 0 0 0
4 3 2 0 0 0 0
3 2 1 0 0 0 0
2 1 2 0 0 0 0
21 4 1 0 0 0 0
17 16 2 0 0 0 0
30 31 1 0 0 0 0
8 32 1 0 0 0 0
24 19 1 0 0 0 0
19 18 2 0 0 0 0
18 17 1 0 0 0 0
16 24 1 0 0 0 0
31 51 1 0 0 0 0
19 20 1 0 0 0 0
20 1 1 0 0 0 0
13 37 1 0 0 0 0
16 15 1 0 0 0 0
31 52 2 0 0 0 0
15 14 1 0 0 0 0
32 33 1 0 0 0 0
2 25 1 0 0 0 0
25 26 1 0 0 0 0
17 40 1 0 0 0 0
26 53 1 0 0 0 0
33 34 1 0 0 0 0
26 54 2 0 0 0 0
40 41 1 0 0 0 0
3 27 1 0 0 0 0
37 38 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
34 47 1 0 0 0 0
29 55 1 0 0 0 0
29 56 2 0 0 0 0
41 42 1 0 0 0 0
42 57 2 0 0 0 0
42 58 1 0 0 0 0
44 59 2 0 0 0 0
44 60 1 0 0 0 0
S SKP 7
ID BMCCPPPR0009
NAME Uroporphyrinogen III
FORMULA C40H44N4O16
EXACTMASS 836.2752
AVERAGEMASS 836.7947
SMILES OC(=O)Cc(c1CCC(O)=O)c(C4)nc1Cc(n2)c(c(CCC(O)=O)c2Cc(n3)c(CC(O)=O)c(CCC(O)=O)c3Cc(c5CCC(O)=O)nc4c5CC(O)=O)CC(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01051
M END
