Mol:FL5FAAGS0037
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | 0.3586 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3586 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3586 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3586 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0730 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0730 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7875 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7875 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7875 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7875 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0730 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0730 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5020 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5020 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2164 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2164 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2164 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2164 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5020 0.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5020 0.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5240 -2.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5240 -2.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9306 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9306 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6588 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6588 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.3869 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3869 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.3869 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3869 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6588 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6588 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9306 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9306 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0730 -2.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0730 -2.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3556 0.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3556 0.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.1148 1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1148 1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0972 -1.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0972 -1.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7929 1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7929 1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5758 1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5758 1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0131 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0131 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8207 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8207 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0378 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0378 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6005 0.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6005 0.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1698 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1698 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6550 1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6550 1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8330 0.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8330 0.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4726 -0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4726 -0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.6221 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.6221 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9726 0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9726 0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1415 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1415 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4381 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4381 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9635 0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9635 0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7163 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7163 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -6.1148 0.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -6.1148 0.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.8583 0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.8583 0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4234 0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4234 0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.2712 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2712 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.9473 2.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.9473 2.1734 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 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 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 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 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 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 26 19 1 0 0 0 0 | + | 26 19 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 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 34 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
| − | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 37 41 1 0 0 0 0 | + | 37 41 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 41 42 | + | M SAL 1 2 41 42 |
| − | M SBL 1 1 46 | + | M SBL 1 1 46 |
| − | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
| − | M SBV 1 46 0.5549 -0.6217 | + | M SBV 1 46 0.5549 -0.6217 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FAAGS0037 | + | ID FL5FAAGS0037 |
| − | FORMULA C27H30O15 | + | FORMULA C27H30O15 |
| − | EXACTMASS 594.15847029 | + | EXACTMASS 594.15847029 |
| − | AVERAGEMASS 594.5181 | + | AVERAGEMASS 594.5181 |
| − | SMILES Oc(c5)ccc(c5)C(=C(O)4)Oc(c1)c(C4=O)c(O)cc1OC(C(O)2)OC(C(O)C2OC(O3)C(O)C(O)C(O)C3CO)C | + | SMILES Oc(c5)ccc(c5)C(=C(O)4)Oc(c1)c(C4=O)c(O)cc1OC(C(O)2)OC(C(O)C2OC(O3)C(O)C(O)C(O)C3CO)C |
M END | M END | ||
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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
0.3586 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 0.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 -2.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9306 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3869 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3869 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9306 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 -2.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 0.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1148 1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0972 -1.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7929 1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6005 0.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 0.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 -0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6221 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1415 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1148 0.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4234 0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2712 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9473 2.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 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 12 1 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 1 0 0 0 0
8 21 1 0 0 0 0
22 23 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 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 19 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
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 30 1 0 0 0 0
41 42 1 0 0 0 0
37 41 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 46
M SMT 1 ^ CH2OH
M SBV 1 46 0.5549 -0.6217
S SKP 5
ID FL5FAAGS0037
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES Oc(c5)ccc(c5)C(=C(O)4)Oc(c1)c(C4=O)c(O)cc1OC(C(O)2)OC(C(O)C2OC(O3)C(O)C(O)C(O)C3CO)C
M END
