Mol:FL5FACNSS004
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 |
| − | -1.3945 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3945 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3945 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3945 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8382 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8382 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2819 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2819 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2819 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2819 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8382 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8382 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2744 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2744 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8307 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8307 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8307 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8307 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2744 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2744 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2744 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2744 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3868 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3868 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9537 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9537 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5207 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5207 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5207 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5207 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9537 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9537 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3868 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3868 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8382 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8382 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0875 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0875 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4517 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4517 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8070 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8070 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4464 0.2012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4464 0.2012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4464 0.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4464 0.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4464 -0.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4464 -0.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0875 0.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0875 0.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7717 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7717 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1324 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1324 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1324 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1324 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1324 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1324 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9537 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9537 1.7816 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 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 27 29 2 0 0 0 0 | + | 27 29 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 20 27 1 0 0 0 0 | + | 20 27 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FACNSS004 | + | ID FL5FACNSS004 |
| − | KNApSAcK_ID C00004959 | + | KNApSAcK_ID C00004959 |
| − | NAME Quercetin 3,7-di-O-sulfate | + | NAME Quercetin 3,7-di-O-sulfate |
| − | CAS_RN 106533-85-1 | + | CAS_RN 106533-85-1 |
| − | FORMULA C15H10O13S2 | + | FORMULA C15H10O13S2 |
| − | EXACTMASS 461.956281786 | + | EXACTMASS 461.956281786 |
| − | AVERAGEMASS 462.3641 | + | AVERAGEMASS 462.3641 |
| − | SMILES Oc(c3)c(O)cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1 | + | SMILES Oc(c3)c(O)cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1 |
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
-1.3945 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 0.2012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 0.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 -0.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 0.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 1.7816 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
22 25 1 0 0 0 0
27 28 2 0 0 0 0
27 29 2 0 0 0 0
26 27 1 0 0 0 0
20 27 1 0 0 0 0
1 21 1 0 0 0 0
16 30 1 0 0 0 0
S SKP 8
ID FL5FACNSS004
KNApSAcK_ID C00004959
NAME Quercetin 3,7-di-O-sulfate
CAS_RN 106533-85-1
FORMULA C15H10O13S2
EXACTMASS 461.956281786
AVERAGEMASS 462.3641
SMILES Oc(c3)c(O)cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1
M END
