Mol:FL5FCBNSS001
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 |
| − | -2.4280 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4280 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4280 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4280 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8717 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8717 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3154 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3154 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3154 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3154 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8717 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8717 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7591 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7591 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2028 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2028 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2028 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2028 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7591 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7591 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7591 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7591 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3533 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3533 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9203 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9203 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4872 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4872 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4872 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4872 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9203 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9203 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3533 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3533 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0686 -1.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0686 -1.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8717 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8717 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5560 -1.3892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5560 -1.3892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8368 -0.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8368 -0.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2441 -1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2441 -1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0296 -1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0296 -1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7685 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7685 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2338 1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2338 1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0541 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0541 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7685 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7685 1.0418 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 20 22 2 0 0 0 0 | + | 20 22 2 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 18 20 1 0 0 0 0 | + | 18 20 1 0 0 0 0 |
| − | 1 24 1 0 0 0 0 | + | 1 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 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 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 26 27 | + | M SAL 2 2 26 27 |
| − | M SBL 2 1 28 | + | M SBL 2 1 28 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 28 2.0541 1.4543 | + | M SVB 2 28 2.0541 1.4543 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 24 25 | + | M SAL 1 2 24 25 |
| − | M SBL 1 1 26 | + | M SBL 1 1 26 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 26 -2.7685 0.799 | + | M SVB 1 26 -2.7685 0.799 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FCBNSS001 | + | ID FL5FCBNSS001 |
| − | KNApSAcK_ID C00004951 | + | KNApSAcK_ID C00004951 |
| − | NAME Kaempferol 7,4'-dimethyl ether 3-O-sulfate | + | NAME Kaempferol 7,4'-dimethyl ether 3-O-sulfate |
| − | CAS_RN 58942-18-0 | + | CAS_RN 58942-18-0 |
| − | FORMULA C17H14O9S | + | FORMULA C17H14O9S |
| − | EXACTMASS 394.03585273600004 | + | EXACTMASS 394.03585273600004 |
| − | AVERAGEMASS 394.35366 | + | AVERAGEMASS 394.35366 |
| − | SMILES COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(OC)c2)1 | + | SMILES COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(OC)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
-2.4280 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2028 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2028 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -1.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 -1.3892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 -0.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2441 -1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 -1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 1.0418 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
20 21 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
18 20 1 0 0 0 0
1 24 1 0 0 0 0
24 25 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 28
M SMT 2 OCH3
M SVB 2 28 2.0541 1.4543
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 26
M SMT 1 OCH3
M SVB 1 26 -2.7685 0.799
S SKP 8
ID FL5FCBNSS001
KNApSAcK_ID C00004951
NAME Kaempferol 7,4'-dimethyl ether 3-O-sulfate
CAS_RN 58942-18-0
FORMULA C17H14O9S
EXACTMASS 394.03585273600004
AVERAGEMASS 394.35366
SMILES COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(OC)c2)1
M END
