Mol:FL5FFAGS0019
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 |
| − | -0.8177 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8177 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8177 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8177 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2614 -0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2614 -0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2949 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2949 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2949 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2949 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2614 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2614 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8512 -0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8512 -0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4075 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4075 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4075 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4075 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8512 0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8512 0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8512 -1.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8512 -1.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9636 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9636 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5306 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5306 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0976 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0976 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0976 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0976 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5306 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5306 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9636 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9636 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3738 0.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3738 0.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2614 -1.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2614 -1.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8605 0.3099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.8605 0.3099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.4335 -0.2537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.4335 -0.2537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.8188 -0.0146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8188 -0.0146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2255 -0.0082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2255 -0.0082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6566 0.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6566 0.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2846 0.1975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.2846 0.1975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.3377 0.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3377 0.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0991 -0.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0991 -0.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4665 -0.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4665 -0.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9636 -0.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9636 -0.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0167 0.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0167 0.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4533 1.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4533 1.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6234 1.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6234 1.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3378 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3378 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5722 0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5722 0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9391 1.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9391 1.7319 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 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 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 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 |
| − | 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 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 8 29 1 0 0 0 0 | + | 8 29 1 0 0 0 0 |
| − | 6 30 1 0 0 0 0 | + | 6 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 |
| − | 25 34 1 0 0 0 0 | + | 25 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 34 35 | + | M SAL 3 2 34 35 |
| − | M SBL 3 1 37 | + | M SBL 3 1 37 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 37 -3.5722 0.9578 | + | M SVB 3 37 -3.5722 0.9578 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 35 3.6234 1.5104 | + | M SVB 2 35 3.6234 1.5104 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 0.0167 0.9894 | + | M SVB 1 33 0.0167 0.9894 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFAGS0019 | + | ID FL5FFAGS0019 |
| − | KNApSAcK_ID C00005365 | + | KNApSAcK_ID C00005365 |
| − | NAME Prudomenin | + | NAME Prudomenin |
| − | CAS_RN 24568-40-9 | + | CAS_RN 24568-40-9 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES O(C)c(c4)ccc(c4)C(=C3O)Oc(c(C3=O)2)c(OC)c(cc2O)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O | + | SMILES O(C)c(c4)ccc(c4)C(=C3O)Oc(c(C3=O)2)c(OC)c(cc2O)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)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/
35 38 0 0 0 0 0 0 0 0999 V2000
-0.8177 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 -0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 -0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 -1.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3738 0.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 -1.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8605 0.3099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4335 -0.2537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8188 -0.0146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2255 -0.0082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6566 0.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2846 0.1975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.3377 0.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 -0.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4665 -0.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 -0.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 0.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 1.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 1.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3378 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 1.7319 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
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 18 1 0 0 0 0
8 29 1 0 0 0 0
6 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
25 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 34 35
M SBL 3 1 37
M SMT 3 CH2OH
M SVB 3 37 -3.5722 0.9578
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 3.6234 1.5104
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 0.0167 0.9894
S SKP 8
ID FL5FFAGS0019
KNApSAcK_ID C00005365
NAME Prudomenin
CAS_RN 24568-40-9
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES O(C)c(c4)ccc(c4)C(=C3O)Oc(c(C3=O)2)c(OC)c(cc2O)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O
M END
