Mol:FL4DQUNN0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 43 0 0 0 0 0 0 0 0999 V2000 | + | 38 43 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2326 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2326 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7118 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7118 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1909 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1909 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1909 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1909 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7118 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7118 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2326 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2326 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6700 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6700 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1491 -0.1347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.1491 -0.1347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.1491 0.4668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.1491 0.4668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.6700 0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6700 0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6700 -0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6700 -0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7118 -1.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7118 -1.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4350 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4350 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9569 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9569 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8500 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8500 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8500 1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.8500 1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.9569 1.7080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.9569 1.7080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.4350 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4350 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3870 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3870 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7394 0.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7394 0.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6539 1.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6539 1.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3812 0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.3812 0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.3812 1.0218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.3812 1.0218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.4302 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4302 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6897 2.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6897 2.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9569 2.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9569 2.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3812 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3812 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8804 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8804 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8804 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8804 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3812 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3812 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8820 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8820 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8820 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8820 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3812 -2.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3812 -2.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2707 0.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2707 0.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2036 -0.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2036 -0.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9591 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9591 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7481 -1.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7481 -1.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6141 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6141 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 2 12 1 0 0 0 0 | + | 2 12 1 0 0 0 0 |
| − | 9 13 1 6 0 0 0 | + | 9 13 1 6 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 14 22 1 0 0 0 0 | + | 14 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 17 1 0 0 0 0 | + | 23 17 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 21 1 0 0 0 0 | + | 24 21 1 0 0 0 0 |
| − | 16 25 1 6 0 0 0 | + | 16 25 1 6 0 0 0 |
| − | 17 26 1 6 0 0 0 | + | 17 26 1 6 0 0 0 |
| − | 22 27 1 1 0 0 0 | + | 22 27 1 1 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 32 27 1 0 0 0 0 | + | 32 27 1 0 0 0 0 |
| − | 30 33 1 0 0 0 0 | + | 30 33 1 0 0 0 0 |
| − | 15 34 2 0 0 0 0 | + | 15 34 2 0 0 0 0 |
| − | 22 35 1 0 0 0 0 | + | 22 35 1 0 0 0 0 |
| − | 23 36 1 1 0 0 0 | + | 23 36 1 1 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 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 37 38 | + | M SAL 1 2 37 38 |
| − | M SBL 1 1 42 | + | M SBL 1 1 42 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 42 2.0249 -1.5994 | + | M SVB 1 42 2.0249 -1.5994 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DQUNN0001 | + | ID FL4DQUNN0001 |
| − | KNApSAcK_ID C00008664 | + | KNApSAcK_ID C00008664 |
| − | NAME Silydianin | + | NAME Silydianin |
| − | CAS_RN 29782-68-1 | + | CAS_RN 29782-68-1 |
| − | FORMULA C25H22O10 | + | FORMULA C25H22O10 |
| − | EXACTMASS 482.121296924 | + | EXACTMASS 482.121296924 |
| − | AVERAGEMASS 482.43618000000004 | + | AVERAGEMASS 482.43618000000004 |
| − | SMILES c(O)(c(OC)6)ccc(c6)[C@@](C=32)([C@@](C1)([C@](CC3[C@@H](O5)[C@H](C(=O)c(c54)c(cc(O)c4)O)O)([H])[C@](O)(C2=O)O1)[H])[H] | + | SMILES c(O)(c(OC)6)ccc(c6)[C@@](C=32)([C@@](C1)([C@](CC3[C@@H](O5)[C@H](C(=O)c(c54)c(cc(O)c4)O)O)([H])[C@](O)(C2=O)O1)[H])[H] |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
38 43 0 0 0 0 0 0 0 0999 V2000
-2.2326 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1909 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1909 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 -0.1347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1491 0.4668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6700 0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 -0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -1.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9569 1.7080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4350 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7394 0.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 1.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3812 1.0218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4302 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 2.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 2.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8820 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8820 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 -2.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 0.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 -0.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 -1.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
2 12 1 0 0 0 0
9 13 1 6 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
8 19 1 1 0 0 0
6 20 1 0 0 0 0
16 21 1 0 0 0 0
14 22 1 0 0 0 0
22 23 1 0 0 0 0
23 17 1 0 0 0 0
23 24 1 0 0 0 0
24 21 1 0 0 0 0
16 25 1 6 0 0 0
17 26 1 6 0 0 0
22 27 1 1 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 27 1 0 0 0 0
30 33 1 0 0 0 0
15 34 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 1 0 0 0
31 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 42
M SMT 1 OCH3
M SVB 1 42 2.0249 -1.5994
S SKP 8
ID FL4DQUNN0001
KNApSAcK_ID C00008664
NAME Silydianin
CAS_RN 29782-68-1
FORMULA C25H22O10
EXACTMASS 482.121296924
AVERAGEMASS 482.43618000000004
SMILES c(O)(c(OC)6)ccc(c6)[C@@](C=32)([C@@](C1)([C@](CC3[C@@H](O5)[C@H](C(=O)c(c54)c(cc(O)c4)O)O)([H])[C@](O)(C2=O)O1)[H])[H]
M END
