Mol:FL5FDAGSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.5171 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5171 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8026 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8026 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8026 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8026 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5171 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5171 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2315 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2315 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2315 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2315 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0881 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0881 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6264 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6264 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3408 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3408 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3408 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3408 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6264 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6264 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0881 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0881 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0553 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0553 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7698 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7698 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7698 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7698 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0553 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0553 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6264 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6264 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4842 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4842 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8026 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8026 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0553 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0553 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9460 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9460 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5171 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5171 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5159 -1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5159 -1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1975 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1975 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6555 1.4438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6555 1.4438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1975 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1975 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6555 2.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6555 2.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6555 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6555 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 2 7 1 0 0 0 0 | + | 2 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 7 2 0 0 0 0 | + | 12 7 2 0 0 0 0 |
| − | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 11 17 2 0 0 0 0 | + | 11 17 2 0 0 0 0 |
| − | 12 19 1 0 0 0 0 | + | 12 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
| − | 4 22 1 0 0 0 0 | + | 4 22 1 0 0 0 0 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 25 27 2 0 0 0 0 | + | 25 27 2 0 0 0 0 |
| − | 25 28 2 0 0 0 0 | + | 25 28 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDAGSS001 | + | ID FL5FDAGSS001 |
| − | KNApSAcK_ID C00013929 | + | KNApSAcK_ID C00013929 |
| − | NAME Quercetin 3,7-dimethyl ether 4'-sulfate;5-Hydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-3,7-dimethoxy-4H-1-benzopyran-4-one | + | NAME Quercetin 3,7-dimethyl ether 4'-sulfate;5-Hydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-3,7-dimethoxy-4H-1-benzopyran-4-one |
| − | CAS_RN 221662-09-5 | + | CAS_RN 221662-09-5 |
| − | FORMULA C17H14O10S | + | FORMULA C17H14O10S |
| − | EXACTMASS 410.030767358 | + | EXACTMASS 410.030767358 |
| − | AVERAGEMASS 410.35306 | + | AVERAGEMASS 410.35306 |
| − | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OC)=C1c(c2)cc(O)c(c2)OS(O)(=O)=O | + | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OC)=C1c(c2)cc(O)c(c2)OS(O)(=O)=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/
28 30 0 0 0 0 0 0 0 0999 V2000
1.5171 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0553 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0553 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4842 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0553 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 -1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 1.4438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1975 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 2.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 7 2 0 0 0 0
9 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 10 1 0 0 0 0
14 18 1 0 0 0 0
11 17 2 0 0 0 0
12 19 1 0 0 0 0
16 20 1 0 0 0 0
5 21 1 0 0 0 0
4 22 1 0 0 0 0
19 23 1 0 0 0 0
18 24 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 2 0 0 0 0
S SKP 8
ID FL5FDAGSS001
KNApSAcK_ID C00013929
NAME Quercetin 3,7-dimethyl ether 4'-sulfate;5-Hydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-3,7-dimethoxy-4H-1-benzopyran-4-one
CAS_RN 221662-09-5
FORMULA C17H14O10S
EXACTMASS 410.030767358
AVERAGEMASS 410.35306
SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OC)=C1c(c2)cc(O)c(c2)OS(O)(=O)=O
M END
