Mol:FL5FCCNSS004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 37 0 0 0 0 0 0 0 0999 V2000 | + | 35 37 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.4671 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4671 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7526 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7526 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7526 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7526 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4671 1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4671 1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1816 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1816 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1816 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1816 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0382 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0382 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6763 0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6763 0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3908 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3908 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3908 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3908 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6763 -1.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6763 -1.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0382 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0382 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1052 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1052 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8197 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8197 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8197 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8197 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1052 -1.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1052 -1.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6763 -1.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6763 -1.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5342 0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5342 0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7526 -1.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7526 -1.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1052 -1.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1052 -1.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8960 1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8960 1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7286 -0.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7286 -0.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2303 0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2303 0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3270 -0.0045 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3270 -0.0045 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9360 0.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9360 0.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3342 -0.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3342 -0.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3201 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3201 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7526 -1.7573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7526 -1.7573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2925 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2925 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1370 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1370 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7526 -2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7526 -2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6190 1.8203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6190 1.8203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2303 1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2303 1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6190 2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6190 2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6190 1.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6190 1.2107 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 |
| − | 18 23 1 0 0 0 0 | + | 18 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 24 26 2 0 0 0 0 | + | 24 26 2 0 0 0 0 |
| − | 24 27 2 0 0 0 0 | + | 24 27 2 0 0 0 0 |
| − | 19 28 1 0 0 0 0 | + | 19 28 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 28 30 2 0 0 0 0 | + | 28 30 2 0 0 0 0 |
| − | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
| − | 21 32 1 0 0 0 0 | + | 21 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
| − | 32 35 2 0 0 0 0 | + | 32 35 2 0 0 0 0 |
| − | 22 6 1 0 0 0 0 | + | 22 6 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FCCNSS004 | + | ID FL5FCCNSS004 |
| − | KNApSAcK_ID C00013910 | + | KNApSAcK_ID C00013910 |
| − | NAME Quercetin 7-methyl ether 3,3',4'-trisulfate;Rhamnetin 3,3',4'-trisulfate;2-[3,4-Bis(sulfooxy)phenyl]-5-hydroxy-7-methoxy-3-(sulfooxy)-4H-1-benzopyran-4-one | + | NAME Quercetin 7-methyl ether 3,3',4'-trisulfate;Rhamnetin 3,3',4'-trisulfate;2-[3,4-Bis(sulfooxy)phenyl]-5-hydroxy-7-methoxy-3-(sulfooxy)-4H-1-benzopyran-4-one |
| − | CAS_RN 116353-84-5 | + | CAS_RN 116353-84-5 |
| − | FORMULA C16H12O16S3 | + | FORMULA C16H12O16S3 |
| − | EXACTMASS 555.928746406 | + | EXACTMASS 555.928746406 |
| − | AVERAGEMASS 556.45488 | + | AVERAGEMASS 556.45488 |
| − | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(OS(O)(=O)=O)c(c2)OS(O)(=O)=O | + | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(OS(O)(=O)=O)c(c2)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/
35 37 0 0 0 0 0 0 0 0999 V2000
1.4671 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -1.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 -1.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -1.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -1.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 -1.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 -0.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2303 0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3270 -0.0045 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 0.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 -0.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -1.7573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 1.8203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2303 1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 1.2107 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
18 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 2 0 0 0 0
19 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
21 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
32 35 2 0 0 0 0
22 6 1 0 0 0 0
S SKP 8
ID FL5FCCNSS004
KNApSAcK_ID C00013910
NAME Quercetin 7-methyl ether 3,3',4'-trisulfate;Rhamnetin 3,3',4'-trisulfate;2-[3,4-Bis(sulfooxy)phenyl]-5-hydroxy-7-methoxy-3-(sulfooxy)-4H-1-benzopyran-4-one
CAS_RN 116353-84-5
FORMULA C16H12O16S3
EXACTMASS 555.928746406
AVERAGEMASS 556.45488
SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(OS(O)(=O)=O)c(c2)OS(O)(=O)=O
M END
