Mol:FL4DACNN0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 39 43 0 0 0 0 0 0 0 0999 V2000 | + | 39 43 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.4072 -0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4072 -0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9077 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9077 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4072 -0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4072 -0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9077 -0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9077 -0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4083 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4083 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4083 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4083 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9173 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9173 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4263 -0.6697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4263 -0.6697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4263 -0.1028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4263 -0.1028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9173 0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9173 0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4263 0.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4263 0.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9173 -1.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9173 -1.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7878 0.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7878 0.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2883 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2883 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7878 0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7878 0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2883 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2883 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2111 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2111 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2111 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2111 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7021 -0.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7021 -0.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1931 0.2790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.1931 0.2790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.1931 0.8460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.1931 0.8460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.7021 1.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7021 1.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1931 1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1931 1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1931 -0.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1931 -0.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8935 0.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8935 0.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9206 -1.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9206 -1.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7357 -0.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7357 -0.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2614 -1.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2614 -1.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7264 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7264 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7264 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7264 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2110 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2110 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6956 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6956 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6956 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6956 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2110 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2110 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1790 -0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1790 -0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1790 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1790 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8935 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8935 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9712 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9712 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9994 2.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9994 2.2661 0.0000 O 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 |
| − | 1 3 1 0 0 0 0 | + | 1 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 2 1 0 0 0 0 | + | 6 2 1 0 0 0 0 |
| − | 5 7 1 0 0 0 0 | + | 5 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 6 1 0 0 0 0 | + | 10 6 1 0 0 0 0 |
| − | 9 11 1 1 0 0 0 | + | 9 11 1 1 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 13 15 1 0 0 0 0 | + | 13 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 14 1 0 0 0 0 | + | 18 14 1 0 0 0 0 |
| − | 17 19 1 0 0 0 0 | + | 17 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 18 1 0 0 0 0 | + | 22 18 1 0 0 0 0 |
| − | 21 23 1 1 0 0 0 | + | 21 23 1 1 0 0 0 |
| − | 15 9 1 0 0 0 0 | + | 15 9 1 0 0 0 0 |
| − | 20 24 1 6 0 0 0 | + | 20 24 1 6 0 0 0 |
| − | 1 25 1 0 0 0 0 | + | 1 25 1 0 0 0 0 |
| − | 4 26 1 0 0 0 0 | + | 4 26 1 0 0 0 0 |
| − | 8 27 1 1 0 0 0 | + | 8 27 1 1 0 0 0 |
| − | 8 28 1 6 0 0 0 | + | 8 28 1 6 0 0 0 |
| − | 20 29 1 0 0 0 0 | + | 20 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 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
| − | 32 35 1 0 0 0 0 | + | 32 35 1 0 0 0 0 |
| − | 33 36 1 0 0 0 0 | + | 33 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 21 38 1 6 0 0 0 | + | 21 38 1 6 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 38 39 | + | M SAL 2 2 38 39 |
| − | M SBL 2 1 42 | + | M SBL 2 1 42 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 42 2.0154 0.5202 | + | M SVB 2 42 2.0154 0.5202 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 36 37 | + | M SAL 1 2 36 37 |
| − | M SBL 1 1 40 | + | M SBL 1 1 40 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 40 3.179 0.2502 | + | M SVB 1 40 3.179 0.2502 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DACNN0001 | + | ID FL4DACNN0001 |
| − | KNApSAcK_ID C00001003 | + | KNApSAcK_ID C00001003 |
| − | NAME Silybin | + | NAME Silybin |
| − | CAS_RN 22888-70-6 | + | CAS_RN 22888-70-6 |
| − | FORMULA C25H22O10 | + | FORMULA C25H22O10 |
| − | EXACTMASS 482.121296924 | + | EXACTMASS 482.121296924 |
| − | AVERAGEMASS 482.43618000000004 | + | AVERAGEMASS 482.43618000000004 |
| − | SMILES O([C@]([H])(c(c5)cc(O3)c(c5)O[C@](CO)([C@]3(c(c4)cc(c(c4)O)OC)[H])[H])2)c(c(C(=O)[C@]2([H])O)1)cc(O)cc1O | + | SMILES O([C@]([H])(c(c5)cc(O3)c(c5)O[C@](CO)([C@]3(c(c4)cc(c(c4)O)OC)[H])[H])2)c(c(C(=O)[C@]2([H])O)1)cc(O)cc1O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
39 43 0 0 0 0 0 0 0 0999 V2000
-3.4072 -0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9077 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 -0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9077 -0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 -0.6697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4263 -0.1028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9173 0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 0.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -1.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 0.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 -0.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 0.2790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1931 0.8460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7021 1.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -0.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 0.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -1.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 -0.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -1.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 -0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8935 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 2.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 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 2 1 0 0 0 0
5 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 6 1 0 0 0 0
9 11 1 1 0 0 0
7 12 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 14 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 18 1 0 0 0 0
21 23 1 1 0 0 0
15 9 1 0 0 0 0
20 24 1 6 0 0 0
1 25 1 0 0 0 0
4 26 1 0 0 0 0
8 27 1 1 0 0 0
8 28 1 6 0 0 0
20 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 33 1 0 0 0 0
33 34 2 0 0 0 0
34 29 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
21 38 1 6 0 0 0
38 39 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 38 39
M SBL 2 1 42
M SMT 2 CH2OH
M SVB 2 42 2.0154 0.5202
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 36 37
M SBL 1 1 40
M SMT 1 OCH3
M SVB 1 40 3.179 0.2502
S SKP 8
ID FL4DACNN0001
KNApSAcK_ID C00001003
NAME Silybin
CAS_RN 22888-70-6
FORMULA C25H22O10
EXACTMASS 482.121296924
AVERAGEMASS 482.43618000000004
SMILES O([C@]([H])(c(c5)cc(O3)c(c5)O[C@](CO)([C@]3(c(c4)cc(c(c4)O)OC)[H])[H])2)c(c(C(=O)[C@]2([H])O)1)cc(O)cc1O
M END
