Mol:FL3FF8GS0003
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 |
| − | -0.3456 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3456 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3456 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3456 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1054 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1054 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5565 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5565 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5565 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5565 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1054 0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1054 0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0076 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0076 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4586 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4586 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4586 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4586 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0076 0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0076 0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1793 -0.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1793 -0.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9095 0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9095 0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3693 0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3693 0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8290 0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8290 0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8290 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8290 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3693 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3693 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9095 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9095 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1054 -0.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1054 -0.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1152 -0.8997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.1152 -0.8997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.5995 -1.5803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5995 -1.5803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.8570 -1.2915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8570 -1.2915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.1406 -1.2838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.1406 -1.2838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.6612 -0.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6612 -0.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3108 -1.1059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.3108 -1.1059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.8290 -1.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8290 -1.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4034 -1.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4034 -1.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4316 -2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4316 -2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7029 1.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7029 1.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2029 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2029 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3305 1.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3305 1.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7137 2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7137 2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5523 2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5523 2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0523 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0523 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5140 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5140 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4688 0.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4688 0.0926 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 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 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 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 18 1 0 0 0 0 | + | 22 18 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 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 |
| − | 17 32 1 0 0 0 0 | + | 17 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 24 34 1 0 0 0 0 | + | 24 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 34 35 | + | M SAL 4 2 34 35 |
| − | M SBL 4 1 37 | + | M SBL 4 1 37 |
| − | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
| − | M SVB 4 37 -1.514 -0.2047 | + | M SVB 4 37 -1.514 -0.2047 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 32 33 | + | M SAL 3 2 32 33 |
| − | M SBL 3 1 35 | + | M SBL 3 1 35 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 35 1.5523 2.0057 | + | M SVB 3 35 1.5523 2.0057 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 30 31 | + | M SAL 2 2 30 31 |
| − | M SBL 2 1 33 | + | M SBL 2 1 33 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 33 0.3305 1.3987 | + | M SVB 2 33 0.3305 1.3987 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 31 -0.7029 1.2146 | + | M SVB 1 31 -0.7029 1.2146 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FF8GS0003 | + | ID FL3FF8GS0003 |
| − | KNApSAcK_ID C00004260 | + | KNApSAcK_ID C00004260 |
| − | NAME 5-Hydroxy-7,8,2'-trimethoxyflavone 5-glucoside | + | NAME 5-Hydroxy-7,8,2'-trimethoxyflavone 5-glucoside |
| − | CAS_RN 113963-41-0 | + | CAS_RN 113963-41-0 |
| − | FORMULA C24H26O11 | + | FORMULA C24H26O11 |
| − | EXACTMASS 490.147511674 | + | EXACTMASS 490.147511674 |
| − | AVERAGEMASS 490.45664 | + | AVERAGEMASS 490.45664 |
| − | SMILES [C@@H]([C@H]4O)(OC(CO)[C@H](O)[C@@H]4O)Oc(c3)c(c1c(c3OC)OC)C(C=C(c(c(OC)2)cccc2)O1)=O | + | SMILES [C@@H]([C@H]4O)(OC(CO)[C@H](O)[C@@H]4O)Oc(c3)c(c1c(c3OC)OC)C(C=C(c(c(OC)2)cccc2)O1)=O |
M END | M END | ||
| − | |||
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
-0.3456 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -0.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 -0.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1152 -0.8997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5995 -1.5803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8570 -1.2915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1406 -1.2838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6612 -0.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -1.1059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.8290 -1.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -1.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 -2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 1.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2029 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3305 1.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 0.0926 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
3 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 18 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
6 30 1 0 0 0 0
30 31 1 0 0 0 0
17 32 1 0 0 0 0
32 33 1 0 0 0 0
24 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 34 35
M SBL 4 1 37
M SMT 4 CH2OH
M SVB 4 37 -1.514 -0.2047
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 32 33
M SBL 3 1 35
M SMT 3 OCH3
M SVB 3 35 1.5523 2.0057
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 33
M SMT 2 OCH3
M SVB 2 33 0.3305 1.3987
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 31
M SMT 1 OCH3
M SVB 1 31 -0.7029 1.2146
S SKP 8
ID FL3FF8GS0003
KNApSAcK_ID C00004260
NAME 5-Hydroxy-7,8,2'-trimethoxyflavone 5-glucoside
CAS_RN 113963-41-0
FORMULA C24H26O11
EXACTMASS 490.147511674
AVERAGEMASS 490.45664
SMILES [C@@H]([C@H]4O)(OC(CO)[C@H](O)[C@@H]4O)Oc(c3)c(c1c(c3OC)OC)C(C=C(c(c(OC)2)cccc2)O1)=O
M END
