Mol:FL5FAANSS003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4042 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4042 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4042 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4042 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8479 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8479 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2916 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2916 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2916 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2916 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8479 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8479 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2647 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2647 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8210 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8210 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8210 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8210 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2647 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2647 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2647 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2647 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3771 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3771 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9441 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9441 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5111 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5111 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5111 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5111 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9441 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9441 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3771 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3771 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3771 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3771 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8479 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8479 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0779 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0779 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0779 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0779 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4973 0.4872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4973 0.4872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4973 0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4973 0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4973 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4973 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9192 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9192 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9577 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9577 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9577 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9577 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9577 -1.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9577 -1.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5358 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5358 -0.7915 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 25 1 1 0 0 0 0 | + | 25 1 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 26 28 2 0 0 0 0 | + | 26 28 2 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 18 26 1 0 0 0 0 | + | 18 26 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAANSS003 | + | ID FL5FAANSS003 |
| − | KNApSAcK_ID C00004947 | + | KNApSAcK_ID C00004947 |
| − | NAME Kaempferol 3,7-di-O-sulfate | + | NAME Kaempferol 3,7-di-O-sulfate |
| − | CAS_RN 64291-85-6 | + | CAS_RN 64291-85-6 |
| − | FORMULA C15H10O12S2 | + | FORMULA C15H10O12S2 |
| − | EXACTMASS 445.961367164 | + | EXACTMASS 445.961367164 |
| − | AVERAGEMASS 446.3647 | + | AVERAGEMASS 446.3647 |
| − | SMILES Oc(c3)ccc(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)ccc(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/
29 31 0 0 0 0 0 0 0 0999 V2000
-1.4042 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2916 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2916 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3771 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9441 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9441 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3771 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3771 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 0.4872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9192 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -1.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 -0.7915 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
15 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
25 1 1 0 0 0 0
26 27 2 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
18 26 1 0 0 0 0
S SKP 8
ID FL5FAANSS003
KNApSAcK_ID C00004947
NAME Kaempferol 3,7-di-O-sulfate
CAS_RN 64291-85-6
FORMULA C15H10O12S2
EXACTMASS 445.961367164
AVERAGEMASS 446.3647
SMILES Oc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1
M END
