Mol:FL5FACNSS011
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 |
| − | 1.8164 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8164 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1019 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1019 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1019 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1019 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8164 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8164 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5308 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5308 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5308 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5308 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3874 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3874 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3271 0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3271 0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0415 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0415 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0415 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0415 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3271 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3271 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3874 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3874 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7560 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7560 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4705 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4705 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4705 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4705 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7560 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7560 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3271 -2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3271 -2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1849 0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1849 0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9864 -1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9864 -1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7560 -2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7560 -2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1227 1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1227 1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8163 2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8163 2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8536 1.3734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8536 1.3734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5137 1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5137 1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8536 2.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8536 2.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8536 0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8536 0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8698 0.2067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8698 0.2067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5137 0.2067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5137 0.2067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8698 0.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8698 0.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8698 -0.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8698 -0.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 2 7 1 0 0 0 0 | + | 2 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 7 2 0 0 0 0 | + | 12 7 2 0 0 0 0 |
| − | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 11 17 2 0 0 0 0 | + | 11 17 2 0 0 0 0 |
| − | 12 19 1 0 0 0 0 | + | 12 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
| − | 4 22 1 0 0 0 0 | + | 4 22 1 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 23 26 2 0 0 0 0 | + | 23 26 2 0 0 0 0 |
| − | 18 27 1 0 0 0 0 | + | 18 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 27 29 2 0 0 0 0 | + | 27 29 2 0 0 0 0 |
| − | 27 30 2 0 0 0 0 | + | 27 30 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FACNSS011 | + | ID FL5FACNSS011 |
| − | KNApSAcK_ID C00013899 | + | KNApSAcK_ID C00013899 |
| − | NAME Quercetin 7,4'-disulfate | + | NAME Quercetin 7,4'-disulfate |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C15H10O12S3 | + | FORMULA C15H10O12S3 |
| − | EXACTMASS 477.933437854 | + | EXACTMASS 477.933437854 |
| − | AVERAGEMASS 478.4307 | + | AVERAGEMASS 478.4307 |
| − | SMILES Oc(c1)c(ccc1C(O2)=C(O)C(=O)c(c(O)3)c(cc(c3)OS(=O)(=O)S)2)OS(O)(=O)=O | + | SMILES Oc(c1)c(ccc1C(O2)=C(O)C(=O)c(c(O)3)c(cc(c3)OS(=O)(=O)S)2)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/
30 32 0 0 0 0 0 0 0 0999 V2000
1.8164 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3271 0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0415 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0415 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3271 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7560 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4705 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4705 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7560 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3271 -2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7560 -2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 1.3734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5137 1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 2.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8698 0.2067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 0.2067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8698 0.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8698 -0.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 7 2 0 0 0 0
9 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 10 1 0 0 0 0
14 18 1 0 0 0 0
11 17 2 0 0 0 0
12 19 1 0 0 0 0
16 20 1 0 0 0 0
5 21 1 0 0 0 0
4 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 2 0 0 0 0
18 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 2 0 0 0 0
S SKP 8
ID FL5FACNSS011
KNApSAcK_ID C00013899
NAME Quercetin 7,4'-disulfate
CAS_RN -
FORMULA C15H10O12S3
EXACTMASS 477.933437854
AVERAGEMASS 478.4307
SMILES Oc(c1)c(ccc1C(O2)=C(O)C(=O)c(c(O)3)c(cc(c3)OS(=O)(=O)S)2)OS(O)(=O)=O
M END
