Mol:FL4DACNN0003
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 39 0 0 0 0 0 0 0 0999 V2000 | + | 35 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.1239 -1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1239 -1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6030 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6030 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0821 -1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0821 -1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0821 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0821 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6030 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6030 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1239 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1239 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5612 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5612 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0403 -1.1689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.0403 -1.1689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.0403 -0.5674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.0403 -0.5674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.5612 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5612 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5612 -1.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5612 -1.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6030 -2.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6030 -2.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4562 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4562 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0657 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0657 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5876 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5876 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5876 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5876 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0657 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0657 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4562 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4562 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5043 -1.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5043 -1.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1091 0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1091 0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6306 -0.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6306 -0.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0972 -0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0972 -0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6069 -0.2302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.6069 -0.2302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.6069 0.3583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.6069 0.3583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.1225 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1225 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6253 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6253 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1281 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1281 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1281 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1281 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6253 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6253 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1225 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1225 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1281 1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1281 1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8765 2.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8765 2.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2872 2.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2872 2.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4677 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4677 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4574 -1.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4574 -1.7391 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 |
| − | 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 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 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 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 15 22 1 0 0 0 0 | + | 15 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 20 1 0 0 0 0 | + | 24 20 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 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 25 1 0 0 0 0 | + | 30 25 1 0 0 0 0 |
| − | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
| − | 29 32 1 0 0 0 0 | + | 29 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 23 34 1 0 0 0 0 | + | 23 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 38 | + | M SBL 2 1 38 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 38 1.7593 -0.4364 | + | M SVB 2 38 1.7593 -0.4364 |
| − | 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 36 | + | M SBL 1 1 36 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 36 2.8765 2.0705 | + | M SVB 1 36 2.8765 2.0705 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DACNN0003 | + | ID FL4DACNN0003 |
| − | KNApSAcK_ID C00008662 | + | KNApSAcK_ID C00008662 |
| − | NAME Isosilybin | + | NAME Isosilybin |
| − | CAS_RN 72581-71-6 | + | CAS_RN 72581-71-6 |
| − | FORMULA C25H22O10 | + | FORMULA C25H22O10 |
| − | EXACTMASS 482.121296924 | + | EXACTMASS 482.121296924 |
| − | AVERAGEMASS 482.43618000000004 | + | AVERAGEMASS 482.43618000000004 |
| − | SMILES c(c1)(c(cc(C(O2)C(Oc(c3)c2ccc([C@H]([C@@H](O)5)Oc(c4C5=O)cc(O)cc4O)3)CO)c1)OC)O | + | SMILES c(c1)(c(cc(C(O2)C(Oc(c3)c2ccc([C@H]([C@@H](O)5)Oc(c4C5=O)cc(O)cc4O)3)CO)c1)OC)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 39 0 0 0 0 0 0 0 0999 V2000
-3.1239 -1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0821 -1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0821 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 -1.1689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0403 -0.5674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5612 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 -1.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -2.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -1.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1091 0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 -0.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 -0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 -0.2302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6069 0.3583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1225 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8765 2.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 2.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4574 -1.7391 0.0000 O 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 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
8 19 1 1 0 0 0
16 20 1 0 0 0 0
6 21 1 0 0 0 0
15 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 20 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 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 25 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
23 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 38
M SMT 2 CH2OH
M SVB 2 38 1.7593 -0.4364
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 2.8765 2.0705
S SKP 8
ID FL4DACNN0003
KNApSAcK_ID C00008662
NAME Isosilybin
CAS_RN 72581-71-6
FORMULA C25H22O10
EXACTMASS 482.121296924
AVERAGEMASS 482.43618000000004
SMILES c(c1)(c(cc(C(O2)C(Oc(c3)c2ccc([C@H]([C@@H](O)5)Oc(c4C5=O)cc(O)cc4O)3)CO)c1)OC)O
M END
