Mol:FL5FDCGS0007
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9217 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9217 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9217 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9217 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3654 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3654 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8091 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8091 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8091 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8091 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3654 -1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3654 -1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2528 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2528 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3035 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3035 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3035 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3035 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2528 -1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2528 -1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2528 -2.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2528 -2.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8596 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8596 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4265 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4265 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9935 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9935 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9935 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9935 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4265 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4265 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8596 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8596 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4778 -1.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4778 -1.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3654 -2.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3654 -2.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4778 0.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4778 0.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4265 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4265 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2246 2.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.2246 2.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.1148 2.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.1148 2.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.5150 1.5401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.5150 1.5401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.6935 0.9454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.6935 0.9454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.8968 1.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8968 1.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3442 2.0791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.3442 2.0791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.2246 3.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2246 3.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7009 2.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7009 2.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2361 1.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2361 1.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7339 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7339 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4484 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4484 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1695 -2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1695 -2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0355 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0355 -3.0106 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 |
| − | 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 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 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 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 8 33 1 0 0 0 0 | + | 8 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 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 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 34 0.7339 2.6198 | + | M SVB 2 34 0.7339 2.6198 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 36 0.5023 -2.2168 | + | M SVB 1 36 0.5023 -2.2168 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDCGS0007 | + | ID FL5FDCGS0007 |
| − | KNApSAcK_ID C00005495 | + | KNApSAcK_ID C00005495 |
| − | NAME Quercetin 3-methyl ether 3'-glucoside | + | NAME Quercetin 3-methyl ether 3'-glucoside |
| − | CAS_RN 115473-28-4 | + | CAS_RN 115473-28-4 |
| − | FORMULA C22H22O12 | + | FORMULA C22H22O12 |
| − | EXACTMASS 478.111126168 | + | EXACTMASS 478.111126168 |
| − | AVERAGEMASS 478.40288000000004 | + | AVERAGEMASS 478.40288000000004 |
| − | SMILES O[C@@H]([C@H]4O)[C@@H](OC(CO)[C@@H]4O)Oc(c1)c(O)ccc1C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O | + | SMILES O[C@@H]([C@H]4O)[C@@H](OC(CO)[C@@H]4O)Oc(c1)c(O)ccc1C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-1.9217 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9217 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -2.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 -1.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -2.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 0.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 2.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1148 2.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5150 1.5401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6935 0.9454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8968 1.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 2.0791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2246 3.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 2.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 1.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 -2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 -3.0106 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
16 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
21 25 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
8 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 0.7339 2.6198
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 0.5023 -2.2168
S SKP 8
ID FL5FDCGS0007
KNApSAcK_ID C00005495
NAME Quercetin 3-methyl ether 3'-glucoside
CAS_RN 115473-28-4
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES O[C@@H]([C@H]4O)[C@@H](OC(CO)[C@@H]4O)Oc(c1)c(O)ccc1C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O
M END
