Mol:FL5FACNSS010
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 40 0 0 0 0 0 0 0 0999 V2000 | + | 38 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9078 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9078 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9078 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9078 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3515 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3515 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7952 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7952 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7952 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7952 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3515 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3515 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2389 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2389 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3174 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3174 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3174 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3174 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2389 -0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2389 -0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2389 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2389 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8735 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8735 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0074 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0074 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0074 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0074 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8735 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8735 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3515 -2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3515 -2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4639 -0.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4639 -0.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5678 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5678 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7847 -0.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7847 -0.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1040 -0.3992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1040 -0.3992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1040 0.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1040 0.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1040 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1040 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7847 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7847 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1453 0.5083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1453 0.5083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1453 0.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1453 0.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1453 -0.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1453 -0.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 1.8206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 1.8206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0411 1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0411 1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8482 1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8482 1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 1.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 1.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9797 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9797 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1966 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1966 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5572 -1.6160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5572 -1.6160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5572 -1.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5572 -1.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5572 -2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5572 -2.1598 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 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 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 |
| − | 19 22 1 0 0 0 0 | + | 19 22 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 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 29 31 2 0 0 0 0 | + | 29 31 2 0 0 0 0 |
| − | 29 32 2 0 0 0 0 | + | 29 32 2 0 0 0 0 |
| − | 33 29 1 0 0 0 0 | + | 33 29 1 0 0 0 0 |
| − | 16 33 1 0 0 0 0 | + | 16 33 1 0 0 0 0 |
| − | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
| − | 36 38 2 0 0 0 0 | + | 36 38 2 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 8 34 1 0 0 0 0 | + | 8 34 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FACNSS010 | + | ID FL5FACNSS010 |
| − | KNApSAcK_ID C00004965 | + | KNApSAcK_ID C00004965 |
| − | NAME Quercetin 3,7,3',4'-tetra-O-sulfate | + | NAME Quercetin 3,7,3',4'-tetra-O-sulfate |
| − | CAS_RN 37791-22-3 | + | CAS_RN 37791-22-3 |
| − | FORMULA C15H10O19S4 | + | FORMULA C15H10O19S4 |
| − | EXACTMASS 621.869910898 | + | EXACTMASS 621.869910898 |
| − | AVERAGEMASS 622.4925000000001 | + | AVERAGEMASS 622.4925000000001 |
| − | SMILES Oc(c3)c(c(cc3OS(O)(=O)=O)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(OS(O)(=O)=O)c(c1)OS(O)(=O)=O | + | SMILES Oc(c3)c(c(cc3OS(O)(=O)=O)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(OS(O)(=O)=O)c(c1)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/
38 40 0 0 0 0 0 0 0 0999 V2000
-1.9078 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 -2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 -0.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5678 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7847 -0.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -0.3992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 0.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 0.5083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 0.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 -0.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 1.8206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 1.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 -1.6160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 -1.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 -2.1598 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
1 19 1 0 0 0 0
15 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
19 22 1 0 0 0 0
26 27 2 0 0 0 0
26 28 2 0 0 0 0
25 26 1 0 0 0 0
20 26 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
29 32 2 0 0 0 0
33 29 1 0 0 0 0
16 33 1 0 0 0 0
36 37 2 0 0 0 0
36 38 2 0 0 0 0
35 36 1 0 0 0 0
34 36 1 0 0 0 0
8 34 1 0 0 0 0
S SKP 8
ID FL5FACNSS010
KNApSAcK_ID C00004965
NAME Quercetin 3,7,3',4'-tetra-O-sulfate
CAS_RN 37791-22-3
FORMULA C15H10O19S4
EXACTMASS 621.869910898
AVERAGEMASS 622.4925000000001
SMILES Oc(c3)c(c(cc3OS(O)(=O)=O)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(OS(O)(=O)=O)c(c1)OS(O)(=O)=O
M END
