Mol:FL3FAAGS0026
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 |
| − | -2.2144 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2144 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2144 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2144 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4999 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4999 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7853 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7853 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7853 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7853 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4999 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4999 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0708 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0708 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6438 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6438 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6438 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6438 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0708 0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0708 0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0708 -2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0708 -2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3580 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3580 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0861 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0861 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8144 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8144 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8144 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8144 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0861 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0861 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3580 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3580 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9287 0.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9287 0.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4999 -2.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4999 -2.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5425 1.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5425 1.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.3674 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.3674 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.1359 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.1359 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3460 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3460 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6852 0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6852 0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8810 1.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8810 1.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6959 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6959 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.9483 1.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.9483 1.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.4227 0.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4227 0.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9916 -0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9916 -0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7304 1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7304 1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9610 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9610 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6576 0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6576 0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.0475 -0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0475 -0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.8172 0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8172 0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1206 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1206 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1317 1.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1317 1.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3917 0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3917 0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.9483 -0.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9483 -0.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.5488 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5488 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.7682 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7682 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8910 2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8910 2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4672 1.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4672 1.4003 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 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 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
| − | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
| − | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
| − | 34 38 1 0 0 0 0 | + | 34 38 1 0 0 0 0 |
| − | 31 20 1 0 0 0 0 | + | 31 20 1 0 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 26 41 1 0 0 0 0 | + | 26 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 39 40 | + | M SAL 1 2 39 40 |
| − | M SBL 1 1 44 | + | M SBL 1 1 44 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 44 -0.5013 0.6134 | + | M SBV 1 44 -0.5013 0.6134 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 41 42 | + | M SAL 2 2 41 42 |
| − | M SBL 2 1 46 | + | M SBL 2 1 46 |
| − | M SMT 2 ^CH2OH | + | M SMT 2 ^CH2OH |
| − | M SBV 2 46 0.1951 -0.8293 | + | M SBV 2 46 0.1951 -0.8293 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAAGS0026 | + | ID FL3FAAGS0026 |
| − | FORMULA C27H30O15 | + | FORMULA C27H30O15 |
| − | EXACTMASS 594.15847029 | + | EXACTMASS 594.15847029 |
| − | AVERAGEMASS 594.5181 | + | AVERAGEMASS 594.5181 |
| − | SMILES C(C(O1)C(O)C(C(O)C(Oc(c2)cc(O)c(C5=O)c2OC(=C5)c(c3)ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)1)O)O | + | SMILES C(C(O1)C(O)C(C(O)C(Oc(c2)cc(O)c(C5=O)c2OC(=C5)c(c3)ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)1)O)O |
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
-2.2144 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2144 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7853 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7853 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 -2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0861 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0861 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 0.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -2.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 1.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3674 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1359 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8810 1.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6959 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9483 1.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4227 0.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 -0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7304 1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 -0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1206 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1317 1.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9483 -0.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5488 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7682 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8910 2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 1.4003 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
15 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
31 20 1 0 0 0 0
32 33 1 1 0 0 0
39 40 1 0 0 0 0
33 39 1 0 0 0 0
41 42 1 0 0 0 0
26 41 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 44
M SMT 1 CH2OH
M SBV 1 44 -0.5013 0.6134
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 46
M SMT 2 ^CH2OH
M SBV 2 46 0.1951 -0.8293
S SKP 5
ID FL3FAAGS0026
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES C(C(O1)C(O)C(C(O)C(Oc(c2)cc(O)c(C5=O)c2OC(=C5)c(c3)ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)1)O)O
M END
