Mol:FL5FALGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3929 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3929 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3929 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3929 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8366 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8366 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2803 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2803 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2803 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2803 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8366 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8366 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7240 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7240 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1677 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1677 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1677 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1677 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7240 -0.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7240 -0.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7240 -2.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7240 -2.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3884 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3884 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9553 -0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9553 -0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5223 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5223 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5223 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5223 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9553 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9553 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3884 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3884 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8366 -2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8366 -2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2114 1.9926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.2114 1.9926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.1234 1.2911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1234 1.2911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4715 1.1908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4715 1.1908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9545 0.8997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9545 0.8997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.1123 1.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1123 1.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7689 1.6074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.7689 1.6074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.6628 2.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6628 2.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7892 1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7892 1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4621 0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4621 0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2456 1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2456 1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0481 0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0481 0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7626 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7626 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6983 -1.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6983 -1.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5644 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5644 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7502 0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7502 0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2502 0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2502 0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5392 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5392 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9878 2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9878 2.8502 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 |
| − | 17 28 1 0 0 0 0 | + | 17 28 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 8 31 1 0 0 0 0 | + | 8 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 1 33 1 0 0 0 0 | + | 1 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 24 35 1 0 0 0 0 | + | 24 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 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 35 36 | + | M SAL 4 2 35 36 |
| − | M SBL 4 1 38 | + | M SBL 4 1 38 |
| − | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
| − | M SVB 4 38 -1.5392 1.9565 | + | M SVB 4 38 -1.5392 1.9565 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 33 34 | + | M SAL 3 2 33 34 |
| − | M SBL 3 1 36 | + | M SBL 3 1 36 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 36 -2.7502 0.0544 | + | M SVB 3 36 -2.7502 0.0544 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 34 0.0311 -1.413 | + | M SVB 2 34 0.0311 -1.413 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 2.0481 0.8508 | + | M SVB 1 32 2.0481 0.8508 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FALGS0001 | + | ID FL5FALGS0001 |
| − | KNApSAcK_ID C00005366 | + | KNApSAcK_ID C00005366 |
| − | NAME Morin 3,7,4'-trimethyl ether 2'-glucoside | + | NAME Morin 3,7,4'-trimethyl ether 2'-glucoside |
| − | CAS_RN 71827-11-7 | + | CAS_RN 71827-11-7 |
| − | FORMULA C24H26O12 | + | FORMULA C24H26O12 |
| − | EXACTMASS 506.142426296 | + | EXACTMASS 506.142426296 |
| − | AVERAGEMASS 506.45604 | + | AVERAGEMASS 506.45604 |
| − | SMILES O(C)c(c4)cc(O)c(c41)C(C(=C(c(c2O[C@@H]([C@H]3O)OC([C@H](O)[C@@H]3O)CO)ccc(c2)OC)O1)OC)=O | + | SMILES O(C)c(c4)cc(O)c(c41)C(C(=C(c(c2O[C@@H]([C@H]3O)OC([C@H](O)[C@@H]3O)CO)ccc(c2)OC)O1)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/
36 39 0 0 0 0 0 0 0 0999 V2000
-2.3929 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2803 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2803 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -0.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -2.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 -2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 1.9926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1234 1.2911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4715 1.1908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9545 0.8997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1123 1.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7689 1.6074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.6628 2.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4621 0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -1.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9878 2.8502 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
17 28 1 0 0 0 0
22 28 1 0 0 0 0
15 29 1 0 0 0 0
29 30 1 0 0 0 0
8 31 1 0 0 0 0
31 32 1 0 0 0 0
1 33 1 0 0 0 0
33 34 1 0 0 0 0
24 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 35 36
M SBL 4 1 38
M SMT 4 CH2OH
M SVB 4 38 -1.5392 1.9565
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 33 34
M SBL 3 1 36
M SMT 3 OCH3
M SVB 3 36 -2.7502 0.0544
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 0.0311 -1.413
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 2.0481 0.8508
S SKP 8
ID FL5FALGS0001
KNApSAcK_ID C00005366
NAME Morin 3,7,4'-trimethyl ether 2'-glucoside
CAS_RN 71827-11-7
FORMULA C24H26O12
EXACTMASS 506.142426296
AVERAGEMASS 506.45604
SMILES O(C)c(c4)cc(O)c(c41)C(C(=C(c(c2O[C@@H]([C@H]3O)OC([C@H](O)[C@@H]3O)CO)ccc(c2)OC)O1)OC)=O
M END
