Mol:FL5FEANSS002
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 |
| − | -1.8838 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8838 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8838 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8838 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7712 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7712 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7712 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7712 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3414 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3414 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3414 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3414 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8975 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8975 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4645 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4645 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0315 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0315 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0315 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0315 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4645 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4645 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8975 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8975 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5983 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5983 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4407 0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4407 0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1175 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1175 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8975 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8975 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4781 -0.7709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4781 -0.7709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4781 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4781 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4781 -1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4781 -1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5983 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5983 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8838 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8838 -0.8121 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 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 22 1 0 0 0 0 | + | 8 22 1 0 0 0 0 |
| − | 2 26 1 0 0 0 0 | + | 2 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 -6.7398 4.8627 | + | M SBV 1 28 -6.7398 4.8627 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEANSS002 | + | ID FL5FEANSS002 |
| − | KNApSAcK_ID C00004953 | + | KNApSAcK_ID C00004953 |
| − | NAME 6-Methoxykaempferol 3-O-sulfate | + | NAME 6-Methoxykaempferol 3-O-sulfate |
| − | CAS_RN 111348-29-9 | + | CAS_RN 111348-29-9 |
| − | FORMULA C16H12O10S | + | FORMULA C16H12O10S |
| − | EXACTMASS 396.015117294 | + | EXACTMASS 396.015117294 |
| − | AVERAGEMASS 396.32648000000006 | + | AVERAGEMASS 396.32648000000006 |
| − | SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)ccc(O)c1 | + | SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)ccc(O)c1 |
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
-1.8838 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 -0.7709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 -1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -0.8121 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
3 18 1 0 0 0 0
15 19 1 0 0 0 0
20 1 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 22 1 0 0 0 0
2 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 -6.7398 4.8627
S SKP 8
ID FL5FEANSS002
KNApSAcK_ID C00004953
NAME 6-Methoxykaempferol 3-O-sulfate
CAS_RN 111348-29-9
FORMULA C16H12O10S
EXACTMASS 396.015117294
AVERAGEMASS 396.32648000000006
SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)ccc(O)c1
M END
