Mol:FL5FEAGL0007
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 |
| − | 0.0998 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0998 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7324 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7324 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9521 -4.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9521 -4.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5392 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5392 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0934 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0934 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3131 -4.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3131 -4.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7589 -3.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7589 -3.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3459 -2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3459 -2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2866 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2866 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5063 -3.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5063 -3.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2521 -2.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2521 -2.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6994 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6994 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4754 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4754 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8963 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8963 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5410 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5410 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7649 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7649 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3441 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3441 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1198 -5.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1198 -5.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7753 -1.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7753 -1.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2261 -0.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.2261 -0.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8384 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.8384 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.5839 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5839 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3339 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.3339 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.7216 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.7216 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.9761 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9761 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.4990 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4990 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2781 -0.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2781 -0.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4071 -0.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4071 -0.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5843 -4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5843 -4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1606 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1606 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3034 -2.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3034 -2.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9617 -0.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9617 -0.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6795 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6795 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6410 -5.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6410 -5.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1713 -6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1713 -6.1232 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 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 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 21 19 1 0 0 0 0 | + | 21 19 1 0 0 0 0 |
| − | 19 8 1 0 0 0 0 | + | 19 8 1 0 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 15 32 1 0 0 0 0 | + | 15 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 2 34 1 0 0 0 0 | + | 2 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 3.1606 -1.5031 | + | M SVB 3 33 3.1606 -1.5031 |
| − | 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 -3.4071 -0.3509 | + | M SVB 2 37 -3.4071 -0.3509 |
| − | 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 1.7894 1.503 | + | M SVB 1 35 1.7894 1.503 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEAGL0007 | + | ID FL5FEAGL0007 |
| − | KNApSAcK_ID C00005330 | + | KNApSAcK_ID C00005330 |
| − | NAME Betuletol 3-glucoside | + | NAME Betuletol 3-glucoside |
| − | CAS_RN 144599-04-2 | + | CAS_RN 144599-04-2 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES O(C)c(c1)ccc(C(O4)=C(C(=O)c(c43)c(c(OC)c(c3)O)O)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1 | + | SMILES O(C)c(c1)ccc(C(O4)=C(C(=O)c(c43)c(c(OC)c(c3)O)O)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1 |
M END | M END | ||
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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
0.0998 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 -4.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5392 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -4.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -3.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 -2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 -3.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 -2.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8963 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7649 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 -5.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 -1.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 -0.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8384 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5839 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7216 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9761 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4990 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 -0.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 -0.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -2.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 -0.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 -5.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 -6.1232 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
1 18 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
3 29 1 0 0 0 0
23 30 1 0 0 0 0
30 31 1 0 0 0 0
15 32 1 0 0 0 0
32 33 1 0 0 0 0
2 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 3.1606 -1.5031
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 -3.4071 -0.3509
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 1.7894 1.503
S SKP 8
ID FL5FEAGL0007
KNApSAcK_ID C00005330
NAME Betuletol 3-glucoside
CAS_RN 144599-04-2
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES O(C)c(c1)ccc(C(O4)=C(C(=O)c(c43)c(c(OC)c(c3)O)O)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1
M END
