Mol:FL5FACNSS005
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9630 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9630 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -2.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -2.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5191 0.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5191 0.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8833 -1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8833 -1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2033 -1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2033 -1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5639 -1.7192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5639 -1.7192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5639 -1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5639 -1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5639 -2.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5639 -2.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 1.7793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 1.7793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9859 1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9859 1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7930 1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7930 1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5191 -0.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5191 -0.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 0.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 0.9976 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 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 2 0 0 0 0 | + | 22 24 2 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 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 |
| − | 1 29 1 0 0 0 0 | + | 1 29 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
| − | 30 25 1 0 0 0 0 | + | 30 25 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FACNSS005 | + | ID FL5FACNSS005 |
| − | KNApSAcK_ID C00004960 | + | KNApSAcK_ID C00004960 |
| − | NAME Quercetin 3,3'-di-O-sulfate | + | NAME Quercetin 3,3'-di-O-sulfate |
| − | CAS_RN 108909-05-3 | + | CAS_RN 108909-05-3 |
| − | FORMULA C15H10O13S2 | + | FORMULA C15H10O13S2 |
| − | EXACTMASS 461.956281786 | + | EXACTMASS 461.956281786 |
| − | AVERAGEMASS 462.3641 | + | AVERAGEMASS 462.3641 |
| − | SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(O)c2)OS(O)(=O)=O | + | SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(O)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/
30 32 0 0 0 0 0 0 0 0999 V2000
-1.9630 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -2.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 0.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 -1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 -1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 -1.7192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 -1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 -2.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.7793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 -0.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 0.9976 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
15 19 1 0 0 0 0
8 20 1 0 0 0 0
22 23 2 0 0 0 0
22 24 2 0 0 0 0
21 22 1 0 0 0 0
20 22 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
1 29 1 0 0 0 0
16 30 1 0 0 0 0
30 25 1 0 0 0 0
S SKP 8
ID FL5FACNSS005
KNApSAcK_ID C00004960
NAME Quercetin 3,3'-di-O-sulfate
CAS_RN 108909-05-3
FORMULA C15H10O13S2
EXACTMASS 461.956281786
AVERAGEMASS 462.3641
SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(O)c2)OS(O)(=O)=O
M END
