Mol:FL5FEANSS001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -1.3526 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3526 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3526 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3526 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7963 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7963 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2400 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2400 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2400 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2400 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7963 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7963 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3163 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3163 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8726 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8726 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8726 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8726 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3163 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3163 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3163 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3163 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4287 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4287 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9957 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9957 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5626 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5626 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5626 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5626 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9957 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9957 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4287 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4287 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7963 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7963 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1294 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1294 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9095 0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9095 0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1294 0.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1294 0.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5488 0.6316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5488 0.6316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5488 1.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5488 1.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5488 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5488 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9087 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9087 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7386 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7386 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6046 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6046 -1.4911 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 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 2 0 0 0 0 | + | 22 24 2 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 2 25 1 0 0 0 0 | + | 2 25 1 0 0 0 0 |
| − | 8 26 1 0 0 0 0 | + | 8 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 SVB 1 28 1.0714 -0.6973 | + | M SVB 1 28 1.0714 -0.6973 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEANSS001 | + | ID FL5FEANSS001 |
| − | KNApSAcK_ID C00004952 | + | KNApSAcK_ID C00004952 |
| − | NAME 6-Hydroxykaempferol 3-methyl ether 7-O-sulfate | + | NAME 6-Hydroxykaempferol 3-methyl ether 7-O-sulfate |
| − | CAS_RN 78876-28-5 | + | CAS_RN 78876-28-5 |
| − | FORMULA C16H12O10S | + | FORMULA C16H12O10S |
| − | EXACTMASS 396.015117294 | + | EXACTMASS 396.015117294 |
| − | AVERAGEMASS 396.32648000000006 | + | AVERAGEMASS 396.32648000000006 |
| − | SMILES COC(C(=O)2)=C(Oc(c3)c(c(O)c(O)c3OS(O)(=O)=O)2)c(c1)ccc(O)c1 | + | SMILES COC(C(=O)2)=C(Oc(c3)c(c(O)c(O)c3OS(O)(=O)=O)2)c(c1)ccc(O)c1 |
M END | M END | ||
| − | |||
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
-1.3526 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3526 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1294 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 0.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 0.6316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 1.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9087 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 -1.4911 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
22 23 2 0 0 0 0
22 24 2 0 0 0 0
21 22 1 0 0 0 0
20 22 1 0 0 0 0
2 25 1 0 0 0 0
8 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 SVB 1 28 1.0714 -0.6973
S SKP 8
ID FL5FEANSS001
KNApSAcK_ID C00004952
NAME 6-Hydroxykaempferol 3-methyl ether 7-O-sulfate
CAS_RN 78876-28-5
FORMULA C16H12O10S
EXACTMASS 396.015117294
AVERAGEMASS 396.32648000000006
SMILES COC(C(=O)2)=C(Oc(c3)c(c(O)c(O)c3OS(O)(=O)=O)2)c(c1)ccc(O)c1
M END
