Mol:BMMCHC--m027
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 53 54 0 0 1 0 0 0 0 0999 V2000 | + | 53 54 0 0 1 0 0 0 0 0999 V2000 |
| − | -2.7286 1.9684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7286 1.9684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.0142 2.3809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.0142 2.3809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
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| − | 4.4338 0.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4338 0.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -3.0128 -1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0128 -1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4262 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4262 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2497 -2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2497 -2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4166 -3.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4166 -3.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7102 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7102 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0908 -3.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0908 -3.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.1699 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.1699 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.8379 -3.0576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.8379 -3.0576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0122 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0122 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3079 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3079 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 25 23 1 1 0 0 0 | + | 25 23 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 26 28 2 0 0 0 0 | + | 26 28 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 31 34 2 0 0 0 0 | + | 31 34 2 0 0 0 0 |
| − | 35 40 2 0 0 0 0 | + | 35 40 2 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 36 41 1 0 0 0 0 | + | 36 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 43 2 0 0 0 0 | + | 47 43 2 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 45 48 1 0 0 0 0 | + | 45 48 1 0 0 0 0 |
| − | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
| − | 33 50 1 0 0 0 0 | + | 33 50 1 0 0 0 0 |
| − | 50 39 1 0 0 0 0 | + | 50 39 1 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 51 53 2 0 0 0 0 | + | 51 53 2 0 0 0 0 |
| − | 11 51 1 0 0 0 0 | + | 11 51 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCHC--m027 | + | ID BMMCHC--m027 |
| − | NAME Methanofuran | + | NAME Methanofuran |
| − | FORMULA C34H44N4O15 | + | FORMULA C34H44N4O15 |
| − | EXACTMASS 748.2803 | + | EXACTMASS 748.2803 |
| − | AVERAGEMASS 748.7311 | + | AVERAGEMASS 748.7311 |
| − | SMILES N(C(CC[C@@H](NC(=O)CC[C@@H](NC(=O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)=O)CCc(c1)ccc(OCc(c2)coc(CN)2)c1 | + | SMILES N(C(CC[C@@H](NC(=O)CC[C@@H](NC(=O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)=O)CCc(c1)ccc(OCc(c2)coc(CN)2)c1 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00862 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00862 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
53 54 0 0 1 0 0 0 0 0999 V2000
-2.7286 1.9684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.0142 2.3809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.7302 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4404 3.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 1.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 3.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 3.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5853 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 -0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 -0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3007 0.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -0.1812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5796 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 0.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4691 1.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 1.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 -0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -0.8276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 0.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1225 -0.5983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1222 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 0.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1533 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 -2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -2.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7272 -1.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -0.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3626 -1.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 -2.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 -2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1199 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1876 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4262 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2497 -2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 -3.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7102 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 -3.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1699 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8379 -3.0576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 1.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 2.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 4 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
1 4 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
2 7 1 0 0 0 0
2 10 1 4 0 0 0
10 11 1 0 0 0 0
3 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
16 14 1 1 0 0 0
16 17 1 1 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
25 23 1 1 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
31 34 2 0 0 0 0
35 40 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 43 2 0 0 0 0
42 43 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
33 50 1 0 0 0 0
50 39 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
11 51 1 0 0 0 0
S SKP 7
ID BMMCHC--m027
NAME Methanofuran
FORMULA C34H44N4O15
EXACTMASS 748.2803
AVERAGEMASS 748.7311
SMILES N(C(CC[C@@H](NC(=O)CC[C@@H](NC(=O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)=O)CCc(c1)ccc(OCc(c2)coc(CN)2)c1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00862
M END
