Mol:FL5FAENSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 29 0 0 0 0 0 0 0 0999 V2000 | + | 27 29 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2575 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2575 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2575 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2575 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7012 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7012 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1449 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1449 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1449 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1449 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7012 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7012 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5886 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5886 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0323 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0323 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0323 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0323 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5886 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5886 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5886 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5886 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5238 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5238 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0907 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0907 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6577 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6577 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6577 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6577 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0907 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0907 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5238 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5238 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0907 1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0907 1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7007 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7007 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8969 0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8969 0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5475 -1.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5475 -1.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7643 -1.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7643 -1.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1250 -1.0974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1250 -1.0974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1250 -0.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1250 -0.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1250 -1.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1250 -1.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1824 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1824 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8969 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8969 0.7786 0.0000 C 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 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 19 3 1 0 0 0 0 | + | 19 3 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 15 26 1 0 0 0 0 | + | 15 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 26 27 | + | M SAL 1 2 26 27 |
| − | M SBL 1 1 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 28 -5.8743 4.8354 | + | M SBV 1 28 -5.8743 4.8354 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAENSS001 | + | ID FL5FAENSS001 |
| − | KNApSAcK_ID C00004973 | + | KNApSAcK_ID C00004973 |
| − | NAME Tamarixetin 3-O-sulfate | + | NAME Tamarixetin 3-O-sulfate |
| − | CAS_RN 97736-73-7 | + | CAS_RN 97736-73-7 |
| − | FORMULA C16H12O10S | + | FORMULA C16H12O10S |
| − | EXACTMASS 396.015117294 | + | EXACTMASS 396.015117294 |
| − | AVERAGEMASS 396.32648000000006 | + | AVERAGEMASS 396.32648000000006 |
| − | SMILES COc(c3)c(O)cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1 | + | SMILES COc(c3)c(O)cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)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/
27 29 0 0 0 0 0 0 0 0999 V2000
-2.2575 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5475 -1.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7643 -1.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -1.0974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -0.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -1.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 0.7786 0.0000 C 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
16 18 1 0 0 0 0
19 3 1 0 0 0 0
1 20 1 0 0 0 0
23 24 2 0 0 0 0
23 25 2 0 0 0 0
22 23 1 0 0 0 0
21 23 1 0 0 0 0
8 21 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SBV 1 28 -5.8743 4.8354
S SKP 8
ID FL5FAENSS001
KNApSAcK_ID C00004973
NAME Tamarixetin 3-O-sulfate
CAS_RN 97736-73-7
FORMULA C16H12O10S
EXACTMASS 396.015117294
AVERAGEMASS 396.32648000000006
SMILES COc(c3)c(O)cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1
M END
