Mol:FL5FEANSS005
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3497 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3497 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3497 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3497 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7934 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7934 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2371 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2371 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2371 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2371 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7934 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7934 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6808 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6808 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1245 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1245 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1245 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1245 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6808 0.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6808 0.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6808 -1.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6808 -1.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5760 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5760 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1430 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1430 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7099 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7099 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7099 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7099 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1430 1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1430 1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5760 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5760 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6922 -1.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6922 -1.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0707 -1.1024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0707 -1.1024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0707 -0.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0707 -0.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5551 -1.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5551 -1.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0707 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0707 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7934 -1.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7934 -1.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9058 -0.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9058 -0.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1913 1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1913 1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9058 1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9058 1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7069 0.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7069 0.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2069 1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2069 1.6063 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 |
| − | 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 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 2 0 0 0 0 | + | 19 20 2 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 19 22 2 0 0 0 0 | + | 19 22 2 0 0 0 0 |
| − | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
| − | 23 3 1 0 0 0 0 | + | 23 3 1 0 0 0 0 |
| − | 2 24 1 0 0 0 0 | + | 2 24 1 0 0 0 0 |
| − | 15 25 1 0 0 0 0 | + | 15 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 1 27 1 0 0 0 0 | + | 1 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 27 28 | + | M SAL 2 2 27 28 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 29 -2.7069 0.7403 | + | M SVB 2 29 -2.7069 0.7403 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 2.1913 1.6526 | + | M SVB 1 27 2.1913 1.6526 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEANSS005 | + | ID FL5FEANSS005 |
| − | KNApSAcK_ID C00006067 | + | KNApSAcK_ID C00006067 |
| − | NAME 6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate | + | NAME 6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C17H14O10S | + | FORMULA C17H14O10S |
| − | EXACTMASS 410.030767358 | + | EXACTMASS 410.030767358 |
| − | AVERAGEMASS 410.35306 | + | AVERAGEMASS 410.35306 |
| − | SMILES COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(OC)c(O)2)1 | + | SMILES COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(OC)c(O)2)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.3497 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2371 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2371 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 0.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -1.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -1.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -1.1024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -0.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -1.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -1.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9058 -0.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7069 0.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 1.6063 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
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
4 3 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
21 8 1 0 0 0 0
23 3 1 0 0 0 0
2 24 1 0 0 0 0
15 25 1 0 0 0 0
25 26 1 0 0 0 0
1 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 -2.7069 0.7403
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 2.1913 1.6526
S SKP 8
ID FL5FEANSS005
KNApSAcK_ID C00006067
NAME 6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate
CAS_RN -
FORMULA C17H14O10S
EXACTMASS 410.030767358
AVERAGEMASS 410.35306
SMILES COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(OC)c(O)2)1
M END
