Mol:FL5FEAGL0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.1192 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1192 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7519 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7519 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9716 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9716 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5587 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5587 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0740 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0740 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2936 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2936 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7784 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7784 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3655 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3655 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2672 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2672 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4868 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4868 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2715 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2715 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6799 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6799 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4560 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4560 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8768 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8768 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5215 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5215 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7455 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7455 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3246 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3246 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7949 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7949 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2456 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.2456 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8579 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.8579 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.6034 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6034 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3534 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.3534 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.7411 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.7411 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.9956 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9956 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.5185 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5185 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2976 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2976 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3876 -0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3876 -0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9423 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9423 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6038 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6038 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1993 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1993 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3292 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3292 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6605 -5.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6605 -5.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8741 -6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8741 -6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4280 -5.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4280 -5.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1941 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1941 -5.9802 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 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
| − | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 22 30 1 0 0 0 0 | + | 22 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 2 32 1 0 0 0 0 | + | 2 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 1 34 1 0 0 0 0 | + | 1 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 30 31 | + | M SAL 3 2 30 31 |
| − | M SBL 3 1 33 | + | M SBL 3 1 33 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 33 3.1993 -1.5134 | + | M SVB 3 33 3.1993 -1.5134 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 37 -3.0304 0.829 | + | M SVB 2 37 -3.0304 0.829 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 -3.3876 -0.3407 | + | M SVB 1 35 -3.3876 -0.3407 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEAGL0006 | + | ID FL5FEAGL0006 |
| − | KNApSAcK_ID C00005326 | + | KNApSAcK_ID C00005326 |
| − | NAME Eupalitin 3-glucoside | + | NAME Eupalitin 3-glucoside |
| − | CAS_RN 83117-60-6 | + | CAS_RN 83117-60-6 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES c(c1)(ccc(C(O3)=C(C(=O)c(c4O)c3cc(c4OC)OC)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1)O | + | SMILES c(c1)(ccc(C(O3)=C(C(=O)c(c4O)c3cc(c4OC)OC)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
0.1192 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7949 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8579 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6034 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7411 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9956 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5185 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 -0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1993 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -5.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -5.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 -5.9802 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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
22 30 1 0 0 0 0
30 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
1 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 30 31
M SBL 3 1 33
M SMT 3 CH2OH
M SVB 3 33 3.1993 -1.5134
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 -3.0304 0.829
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -3.3876 -0.3407
S SKP 8
ID FL5FEAGL0006
KNApSAcK_ID C00005326
NAME Eupalitin 3-glucoside
CAS_RN 83117-60-6
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES c(c1)(ccc(C(O3)=C(C(=O)c(c4O)c3cc(c4OC)OC)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1)O
M END
