Mol:FL3FADCS0022
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 42 46 0 0 0 0 0 0 0 0999 V2000 | + | 42 46 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.3519 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3519 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6375 -0.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6375 -0.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0770 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0770 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0770 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0770 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6375 -2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6375 -2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3519 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3519 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7914 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7914 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5059 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5059 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5059 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5059 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7914 -2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7914 -2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1516 -0.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1516 -0.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7914 -2.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7914 -2.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6375 -2.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6375 -2.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1336 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1336 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8481 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8481 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5626 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5626 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5626 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5626 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8481 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8481 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1336 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1336 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1778 0.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1778 0.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2168 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2168 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8725 -0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8725 -0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0918 2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0918 2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6455 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6455 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2018 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2018 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1744 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1744 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6206 0.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6206 0.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0644 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0644 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5779 0.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5779 0.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8015 2.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8015 2.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5608 2.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5608 2.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3195 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3195 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9068 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9068 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1086 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1086 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3151 -0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3151 -0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7277 0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7277 0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5261 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5261 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8466 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8466 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4171 1.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4171 1.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8725 0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8725 0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6099 -0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6099 -0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6735 -0.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6735 -0.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 10 12 1 0 0 0 0 | + | 10 12 1 0 0 0 0 |
| − | 5 13 2 0 0 0 0 | + | 5 13 2 0 0 0 0 |
| − | 1 14 1 0 0 0 0 | + | 1 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 17 20 1 0 0 0 0 | + | 17 20 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 7 26 1 0 0 0 0 | + | 7 26 1 0 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 32 40 1 0 0 0 0 | + | 32 40 1 0 0 0 0 |
| − | 33 41 1 0 0 0 0 | + | 33 41 1 0 0 0 0 |
| − | 34 42 1 0 0 0 0 | + | 34 42 1 0 0 0 0 |
| − | 35 29 1 0 0 0 0 | + | 35 29 1 0 0 0 0 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FADCS0022 | + | ID FL3FADCS0022 |
| − | FORMULA C27H30O15 | + | FORMULA C27H30O15 |
| − | EXACTMASS 594.15847029 | + | EXACTMASS 594.15847029 |
| − | AVERAGEMASS 594.5181 | + | AVERAGEMASS 594.5181 |
| − | SMILES O(c(c(O)1)cc(C(=C5)Oc(c2C5=O)c(C(O4)C(C(C(C4)O)O)OC(O3)C(O)C(O)C(C3CO)O)c(O)cc(O)2)cc1)C | + | SMILES O(c(c(O)1)cc(C(=C5)Oc(c2C5=O)c(C(O4)C(C(C(C4)O)O)OC(O3)C(O)C(O)C(C3CO)O)c(O)cc(O)2)cc1)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
1.3519 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 -0.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0770 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0770 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 -2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 -2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 -0.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 -2.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 -2.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5626 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5626 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 0.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2168 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8725 -0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2018 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 0.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 0.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 2.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 2.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1086 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 -0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7277 0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5261 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4171 1.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8725 0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 -0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 -0.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
3 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
5 13 2 0 0 0 0
1 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
17 20 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
23 31 1 0 0 0 0
7 26 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
32 40 1 0 0 0 0
33 41 1 0 0 0 0
34 42 1 0 0 0 0
35 29 1 0 0 0 0
S SKP 5
ID FL3FADCS0022
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES O(c(c(O)1)cc(C(=C5)Oc(c2C5=O)c(C(O4)C(C(C(C4)O)O)OC(O3)C(O)C(O)C(C3CO)O)c(O)cc(O)2)cc1)C
M END
