Mol:BMMCAS--k015
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 40 0 0 1 0 0 0 0 0999 V2000 | + | 36 40 0 0 1 0 0 0 0 0999 V2000 |
| − | -1.4214 -1.6519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.4214 -1.6519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.7137 -2.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7137 -2.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0030 -1.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0030 -1.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4390 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4390 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2135 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2135 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4187 -0.8274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.4187 -0.8274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.6935 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6935 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0030 -0.8256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.0030 -0.8256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.0071 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0071 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6967 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6967 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7137 -0.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.7137 -0.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.7198 -0.4045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.7198 -0.4045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.4447 -0.8214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.4447 -0.8214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2493 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2493 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0822 0.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0822 0.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4390 0.8470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.4390 0.8470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.7199 0.4252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.7199 0.4252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.4345 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4345 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2154 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2154 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2128 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2128 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4442 2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4442 2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9554 2.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9554 2.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6397 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6397 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7115 -2.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7115 -2.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9425 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9425 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0775 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0775 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0928 1.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0928 1.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2259 1.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2259 1.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1681 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1681 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6961 -1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6961 -1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1689 -2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1689 -2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8627 -2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8627 -2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0177 0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0177 0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7033 -1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7033 -1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8627 -1.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8627 -1.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8312 -0.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8312 -0.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6 11 1 0 0 0 0 | + | 6 11 1 0 0 0 0 |
| − | 1 6 1 0 0 0 0 | + | 1 6 1 0 0 0 0 |
| − | 1 2 1 4 0 0 0 | + | 1 2 1 4 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 8 1 0 0 0 0 | + | 3 8 1 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 7 1 4 0 0 0 | + | 6 7 1 4 0 0 0 |
| − | 7 26 1 0 0 0 0 | + | 7 26 1 0 0 0 0 |
| − | 11 8 1 0 0 0 0 | + | 11 8 1 0 0 0 0 |
| − | 8 12 1 0 0 0 0 | + | 8 12 1 0 0 0 0 |
| − | 17 9 1 0 0 0 0 | + | 17 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 11 10 1 4 0 0 0 | + | 11 10 1 4 0 0 0 |
| − | 12 17 1 0 0 0 0 | + | 12 17 1 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 16 15 1 4 0 0 0 | + | 16 15 1 4 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 22 18 1 0 0 0 0 | + | 22 18 1 0 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 17 23 1 4 0 0 0 | + | 17 23 1 4 0 0 0 |
| − | 3 24 2 0 0 0 0 | + | 3 24 2 0 0 0 0 |
| − | 4 25 1 0 0 0 0 | + | 4 25 1 0 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 25 28 2 0 0 0 0 | + | 25 28 2 0 0 0 0 |
| − | 5 30 1 4 0 0 0 | + | 5 30 1 4 0 0 0 |
| − | 1 29 1 0 0 0 0 | + | 1 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 29 32 1 0 0 0 0 | + | 29 32 1 0 0 0 0 |
| − | 8 33 1 4 0 0 0 | + | 8 33 1 4 0 0 0 |
| − | 12 34 1 4 0 0 0 | + | 12 34 1 4 0 0 0 |
| − | 13 34 1 4 0 0 0 | + | 13 34 1 4 0 0 0 |
| − | 14 35 2 0 0 0 0 | + | 14 35 2 0 0 0 0 |
| − | 14 36 1 0 0 0 0 | + | 14 36 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCAS--k015 | + | ID BMMCAS--k015 |
| − | NAME Limonoic acid | + | NAME Limonoic acid |
| − | FORMULA C26H34O10 | + | FORMULA C26H34O10 |
| − | EXACTMASS 506.2151 | + | EXACTMASS 506.2151 |
| − | AVERAGEMASS 506.5421 | + | AVERAGEMASS 506.5421 |
| − | SMILES [C@](C)([C@](O5)3[C@@H](C(O)=O)5)([C@@H](O)c(c4)coc4)CC[C@@H]([C@@](C)32)[C@]([C@H]1CC(=O)2)(CO)[C@@H](OC1(C)C)CC(O)=O | + | SMILES [C@](C)([C@](O5)3[C@@H](C(O)=O)5)([C@@H](O)c(c4)coc4)CC[C@@H]([C@@](C)32)[C@]([C@H]1CC(=O)2)(CO)[C@@H](OC1(C)C)CC(O)=O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01593 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01593 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
36 40 0 0 1 0 0 0 0 0999 V2000
-1.4214 -1.6519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7137 -2.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -1.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4187 -0.8274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6935 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -0.8256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0071 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7137 -0.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7198 -0.4045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4447 -0.8214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2493 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 0.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 0.8470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7199 0.4252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4345 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 2.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 -2.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0775 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 1.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 1.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 -1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1689 -2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 -2.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7033 -1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 -1.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 -0.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 11 1 0 0 0 0
1 6 1 0 0 0 0
1 2 1 4 0 0 0
2 3 1 0 0 0 0
3 8 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 4 0 0 0
7 26 1 0 0 0 0
11 8 1 0 0 0 0
8 12 1 0 0 0 0
17 9 1 0 0 0 0
9 10 1 0 0 0 0
11 10 1 4 0 0 0
12 17 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
16 15 1 4 0 0 0
16 17 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 18 1 0 0 0 0
16 18 1 0 0 0 0
17 23 1 4 0 0 0
3 24 2 0 0 0 0
4 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
5 30 1 4 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
8 33 1 4 0 0 0
12 34 1 4 0 0 0
13 34 1 4 0 0 0
14 35 2 0 0 0 0
14 36 1 0 0 0 0
S SKP 7
ID BMMCAS--k015
NAME Limonoic acid
FORMULA C26H34O10
EXACTMASS 506.2151
AVERAGEMASS 506.5421
SMILES [C@](C)([C@](O5)3[C@@H](C(O)=O)5)([C@@H](O)c(c4)coc4)CC[C@@H]([C@@](C)32)[C@]([C@H]1CC(=O)2)(CO)[C@@H](OC1(C)C)CC(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01593
M END
