Mol:FL3FAIGS0003
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 |
| − | -0.7159 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7159 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7159 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7159 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2648 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2648 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1862 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1862 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1862 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1862 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2648 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2648 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6373 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6373 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0884 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0884 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0884 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0884 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6373 0.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6373 0.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8090 -0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8090 -0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5393 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5393 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9990 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9990 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4587 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4587 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4587 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4587 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9990 1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9990 1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5393 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5393 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2648 -0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2648 -0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3247 1.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3247 1.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3057 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3057 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7656 -1.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.7656 -1.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.1396 -1.8787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1396 -1.8787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4586 -1.4654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4586 -1.4654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.7543 -1.3333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.7543 -1.3333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.3575 -0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3575 -0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0571 -1.3108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.0571 -1.3108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.2756 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2756 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9245 -2.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9245 -2.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9156 -2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9156 -2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2288 2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2288 2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6172 3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6172 3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3550 -0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3550 -0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3436 -0.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3436 -0.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3247 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3247 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1908 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1908 -0.2466 0.0000 C 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 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 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 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 14 34 1 0 0 0 0 | + | 14 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 32 33 | + | M SAL 3 2 32 33 |
| − | M SBL 3 1 35 | + | M SBL 3 1 35 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 35 -2.355 -0.5489 | + | M SVB 3 35 -2.355 -0.5489 |
| − | 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 37 | + | M SBL 2 1 37 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 37 2.5611 0.5471 | + | M SVB 2 37 2.5611 0.5471 |
| − | 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 2.2288 2.0948 | + | M SVB 1 33 2.2288 2.0948 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAIGS0003 | + | ID FL3FAIGS0003 |
| − | KNApSAcK_ID C00004461 | + | KNApSAcK_ID C00004461 |
| − | NAME Tricin 5-glucoside | + | NAME Tricin 5-glucoside |
| − | CAS_RN 32769-00-9 | + | CAS_RN 32769-00-9 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES O[C@@H]([C@H]4O)[C@@H](OC(CO)[C@@H]4O)Oc(c3)c(c(cc3O)1)C(=O)C=C(c(c2)cc(c(c(OC)2)O)OC)O1 | + | SMILES O[C@@H]([C@H]4O)[C@@H](OC(CO)[C@@H]4O)Oc(c3)c(c(cc3O)1)C(=O)C=C(c(c2)cc(c(c(OC)2)O)OC)O1 |
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 38 0 0 0 0 0 0 0 0999 V2000
-0.7159 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2648 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2648 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 0.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2648 -0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 1.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 -1.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1396 -1.8787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4586 -1.4654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7543 -1.3333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3575 -0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 -1.3108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.2756 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9245 -2.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 -2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2288 2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 -0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 -0.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 -0.2466 0.0000 C 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
15 19 1 0 0 0 0
20 1 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
26 32 1 0 0 0 0
32 33 1 0 0 0 0
14 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 32 33
M SBL 3 1 35
M SMT 3 CH2OH
M SVB 3 35 -2.355 -0.5489
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 2.5611 0.5471
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 2.2288 2.0948
S SKP 8
ID FL3FAIGS0003
KNApSAcK_ID C00004461
NAME Tricin 5-glucoside
CAS_RN 32769-00-9
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES O[C@@H]([C@H]4O)[C@@H](OC(CO)[C@@H]4O)Oc(c3)c(c(cc3O)1)C(=O)C=C(c(c2)cc(c(c(OC)2)O)OC)O1
M END
