Mol:FL5FCAGA0002
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 |
| − | -3.1881 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1881 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1881 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1881 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4870 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4870 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7859 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7859 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7859 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7859 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4870 2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4870 2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0848 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0848 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3837 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3837 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3837 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3837 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0848 2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0848 2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0848 -0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0848 -0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3172 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3172 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0317 1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0317 1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7462 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7462 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7462 2.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7462 2.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0317 3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0317 3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3172 2.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3172 2.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1130 0.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1130 0.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4870 -0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4870 -0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5452 3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5452 3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6053 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6053 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1292 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1292 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1039 -1.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1039 -1.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1292 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1292 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6053 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6053 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3724 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3724 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3943 -0.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3943 -0.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8521 -2.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8521 -2.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2991 -2.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2991 -2.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4963 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4963 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0539 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0539 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8568 0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8568 0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6316 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6316 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0686 0.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0686 0.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3662 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3662 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1848 -0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1848 -0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6070 -0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6070 -0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2686 0.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2686 0.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0887 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0887 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9890 -3.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9890 -3.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6384 2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6384 2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2686 3.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2686 3.5984 0.0000 C 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 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 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 18 1 0 0 0 0 | + | 22 18 1 0 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 33 32 1 1 0 0 0 | + | 33 32 1 1 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 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 |
| − | 31 36 1 0 0 0 0 | + | 31 36 1 0 0 0 0 |
| − | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
| − | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
| − | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 24 39 1 0 0 0 0 | + | 24 39 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 1 41 1 0 0 0 0 | + | 1 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 -0.0405 0.8857 | + | M SBV 1 44 -0.0405 0.8857 |
| − | 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 ^ OCH3 | + | M SMT 2 ^ OCH3 |
| − | M SBV 2 46 0.4503 -0.7799 | + | M SBV 2 46 0.4503 -0.7799 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FCAGA0002 | + | ID FL5FCAGA0002 |
| − | FORMULA C27H30O15 | + | FORMULA C27H30O15 |
| − | EXACTMASS 594.15847029 | + | EXACTMASS 594.15847029 |
| − | AVERAGEMASS 594.5181 | + | AVERAGEMASS 594.5181 |
| − | SMILES C(OC(C5O)OCC(C5O)O)(C1OC(C2=O)=C(c(c4)ccc(c4)O)Oc(c3)c2c(O)cc3OC)C(O)C(C(O1)CO)O | + | SMILES C(OC(C5O)OCC(C5O)O)(C1OC(C2=O)=C(c(c4)ccc(c4)O)Oc(c3)c2c(O)cc3OC)C(O)C(C(O1)CO)O |
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
-3.1881 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 2.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 2.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 0.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 -0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 -1.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -0.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8521 -2.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 -2.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6316 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 0.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 -0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 -0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2686 0.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9890 -3.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6384 2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2686 3.5984 0.0000 C 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 18 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
27 30 1 0 0 0 0
33 38 1 0 0 0 0
39 40 1 0 0 0 0
24 39 1 0 0 0 0
41 42 1 0 0 0 0
1 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 -0.0405 0.8857
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 46
M SMT 2 ^ OCH3
M SBV 2 46 0.4503 -0.7799
S SKP 5
ID FL5FCAGA0002
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES C(OC(C5O)OCC(C5O)O)(C1OC(C2=O)=C(c(c4)ccc(c4)O)Oc(c3)c2c(O)cc3OC)C(O)C(C(O1)CO)O
M END
