Mol:FL5FABNSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 28 0 0 0 0 0 0 0 0999 V2000 | + | 26 28 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3408 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3408 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3408 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3408 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7845 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7845 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2282 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2282 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2282 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2282 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7845 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7845 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6719 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6719 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1156 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1156 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1156 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1156 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6719 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6719 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6719 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6719 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4405 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4405 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0075 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0075 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5745 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5745 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5745 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5745 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0075 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0075 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4405 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4405 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4405 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4405 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7845 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7845 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8558 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8558 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0211 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0211 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0211 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0211 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0211 -1.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0211 -1.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5992 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5992 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1413 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1413 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8558 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8558 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 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 2 0 0 0 0 |
| − | 21 24 1 0 0 0 0 | + | 21 24 1 0 0 0 0 |
| − | 18 21 1 0 0 0 0 | + | 18 21 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 |
| − | 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 SBV 1 27 -5.9154 5.0985 | + | M SBV 1 27 -5.9154 5.0985 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FABNSS001 | + | ID FL5FABNSS001 |
| − | KNApSAcK_ID C00004950 | + | KNApSAcK_ID C00004950 |
| − | NAME Kaempferide 3-O-sulfate | + | NAME Kaempferide 3-O-sulfate |
| − | CAS_RN 130827-47-3 | + | CAS_RN 130827-47-3 |
| − | FORMULA C16H12O9S | + | FORMULA C16H12O9S |
| − | EXACTMASS 380.020202672 | + | EXACTMASS 380.020202672 |
| − | AVERAGEMASS 380.32708 | + | AVERAGEMASS 380.32708 |
| − | SMILES COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1 | + | SMILES COc(c3)ccc(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/
26 28 0 0 0 0 0 0 0 0999 V2000
-2.3408 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3408 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 -1.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 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 1 1 0 0 0 0
21 22 2 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
18 21 1 0 0 0 0
15 25 1 0 0 0 0
25 26 1 0 0 0 0
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 SBV 1 27 -5.9154 5.0985
S SKP 8
ID FL5FABNSS001
KNApSAcK_ID C00004950
NAME Kaempferide 3-O-sulfate
CAS_RN 130827-47-3
FORMULA C16H12O9S
EXACTMASS 380.020202672
AVERAGEMASS 380.32708
SMILES COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1
M END
