Mol:FL5FAFGS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -0.7676 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7676 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7676 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7676 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2113 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2113 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3450 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3450 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3450 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3450 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2113 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2113 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9013 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9013 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4576 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4576 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4576 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4576 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9013 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9013 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9013 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9013 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0137 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0137 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5806 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5806 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1476 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1476 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1476 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1476 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5806 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5806 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0137 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0137 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3237 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3237 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2113 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2113 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0137 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0137 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7771 0.0889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.7771 0.0889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.3347 -0.4951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.3347 -0.4951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6977 -0.2474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6977 -0.2474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0829 -0.2407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0829 -0.2407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5296 0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5296 0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0870 -0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.0870 -0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.3896 -0.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3896 -0.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0244 -0.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0244 -0.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3326 -0.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3326 -0.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8640 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8640 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3054 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3054 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1476 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1476 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1476 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1476 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2865 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2865 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2418 1.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2418 1.0847 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 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 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 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 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 |
| − | 26 34 1 0 0 0 0 | + | 26 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 -3.2865 0.7892 | + | M SVB 3 37 -3.2865 0.7892 |
| − | 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 3.6751 1.2264 | + | M SVB 2 35 3.6751 1.2264 |
| − | 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 2.864 1.7424 | + | M SVB 1 33 2.864 1.7424 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAFGS0001 | + | ID FL5FAFGS0001 |
| − | KNApSAcK_ID C00005618 | + | KNApSAcK_ID C00005618 |
| − | NAME Dillenetin 7-glucoside | + | NAME Dillenetin 7-glucoside |
| − | CAS_RN 165460-83-3 | + | CAS_RN 165460-83-3 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c3c4O)OC(=C(C(=O)3)O)c(c2)cc(c(c2)OC)OC)CO)O)O | + | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c3c4O)OC(=C(C(=O)3)O)c(c2)cc(c(c2)OC)OC)CO)O)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
-0.7676 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7771 0.0889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3347 -0.4951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6977 -0.2474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0829 -0.2407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5296 0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0870 -0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.3896 -0.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0244 -0.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 -0.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1476 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 1.0847 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
8 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
16 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
26 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 -3.2865 0.7892
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 3.6751 1.2264
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 2.864 1.7424
S SKP 8
ID FL5FAFGS0001
KNApSAcK_ID C00005618
NAME Dillenetin 7-glucoside
CAS_RN 165460-83-3
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c3c4O)OC(=C(C(=O)3)O)c(c2)cc(c(c2)OC)OC)CO)O)O
M END
