Mol:FL5FACNSS007
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 36 0 0 0 0 0 0 0 0999 V2000 | + | 34 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0006 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0006 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0006 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0006 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4443 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4443 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8880 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8880 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8880 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8880 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4443 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4443 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3317 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3317 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2246 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2246 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2246 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2246 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3317 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3317 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3317 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3317 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7807 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7807 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3477 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3477 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9146 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9146 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9146 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9146 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3477 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3477 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7807 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7807 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4443 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4443 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8456 -0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8456 -0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1656 -0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1656 -0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5263 -0.8534 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5263 -0.8534 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5263 -0.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5263 -0.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5263 -1.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5263 -1.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5567 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5567 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4750 1.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4750 1.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8775 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8775 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1968 0.5079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1968 0.5079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1968 0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1968 0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1968 -0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1968 -0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5575 0.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5575 0.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8775 0.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8775 0.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2382 0.3016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2382 0.3016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2382 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2382 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2382 -0.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2382 -0.2422 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 |
| − | 15 25 1 0 0 0 0 | + | 15 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 |
| − | 24 27 1 0 0 0 0 | + | 24 27 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
| − | 30 14 1 0 0 0 0 | + | 30 14 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FACNSS007 | + | ID FL5FACNSS007 |
| − | KNApSAcK_ID C00004962 | + | KNApSAcK_ID C00004962 |
| − | NAME Quercetin 3,7,3'-tri-O-sulfate | + | NAME Quercetin 3,7,3'-tri-O-sulfate |
| − | CAS_RN 97763-24-1 | + | CAS_RN 97763-24-1 |
| − | FORMULA C15H10O16S3 | + | FORMULA C15H10O16S3 |
| − | EXACTMASS 541.913096342 | + | EXACTMASS 541.913096342 |
| − | AVERAGEMASS 542.4283 | + | AVERAGEMASS 542.4283 |
| − | SMILES Oc(c3)c(cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1)OS(O)(=O)=O | + | SMILES Oc(c3)c(cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1)OS(O)(=O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 36 0 0 0 0 0 0 0 0999 V2000
-2.0006 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 -0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 -0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -0.8534 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -0.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -1.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 0.5079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 -0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 0.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8775 0.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 0.3016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 -0.2422 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
15 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
24 27 1 0 0 0 0
32 33 2 0 0 0 0
32 34 2 0 0 0 0
31 32 1 0 0 0 0
30 32 1 0 0 0 0
30 14 1 0 0 0 0
S SKP 8
ID FL5FACNSS007
KNApSAcK_ID C00004962
NAME Quercetin 3,7,3'-tri-O-sulfate
CAS_RN 97763-24-1
FORMULA C15H10O16S3
EXACTMASS 541.913096342
AVERAGEMASS 542.4283
SMILES Oc(c3)c(cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1)OS(O)(=O)=O
M END
