Mol:FL5FACNSS006
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 |
| − | -2.6198 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6198 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6198 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6198 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0635 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0635 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5072 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5072 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5072 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5072 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0635 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0635 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9509 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9509 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3946 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3946 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3946 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3946 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9509 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9509 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9509 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9509 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1615 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1615 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7285 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7285 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2955 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2955 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2955 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2955 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7285 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7285 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1615 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1615 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0635 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0635 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2265 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2265 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5465 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5465 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9071 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9071 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9071 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9071 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9071 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9071 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1759 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1759 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8559 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8559 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1759 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1759 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5365 1.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5365 1.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5365 1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5365 1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5365 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5365 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7285 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7285 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 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 2 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 1 24 1 0 0 0 0 | + | 1 24 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 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 15 25 1 0 0 0 0 | + | 15 25 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 FL5FACNSS006 | + | ID FL5FACNSS006 |
| − | KNApSAcK_ID C00004961 | + | KNApSAcK_ID C00004961 |
| − | NAME Quercetin 3,4'-di-O-sulfate | + | NAME Quercetin 3,4'-di-O-sulfate |
| − | CAS_RN 71368-04-2 | + | CAS_RN 71368-04-2 |
| − | 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(O)c(c2)OS(O)(=O)=O | + | SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(O)c(c2)OS(O)(=O)=O |
M END | M END | ||
| − | |||
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
-2.6198 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2955 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2955 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 1.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 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
8 19 1 0 0 0 0
21 22 2 0 0 0 0
21 23 2 0 0 0 0
20 21 1 0 0 0 0
19 21 1 0 0 0 0
1 24 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
25 27 1 0 0 0 0
15 25 1 0 0 0 0
16 30 1 0 0 0 0
S SKP 8
ID FL5FACNSS006
KNApSAcK_ID C00004961
NAME Quercetin 3,4'-di-O-sulfate
CAS_RN 71368-04-2
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(O)c(c2)OS(O)(=O)=O
M END
