Mol:FL5FAAGS0008
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.9936 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9936 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9936 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9936 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4373 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4373 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1190 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1190 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1190 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1190 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4373 1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4373 1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6753 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6753 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2316 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2316 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2316 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2316 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6753 1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6753 1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6753 -0.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6753 -0.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7877 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7877 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3546 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3546 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9216 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9216 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9216 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9216 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3546 2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3546 2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7877 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7877 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4373 -0.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4373 -0.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5497 1.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5497 1.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4884 2.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4884 2.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6635 -0.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6635 -0.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9118 -0.9854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.9118 -0.9854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.3961 -1.6660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3961 -1.6660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6536 -1.3773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6536 -1.3773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9372 -1.3695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9372 -1.3695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4578 -0.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4578 -0.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1074 -1.1916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.1074 -1.1916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.4884 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4884 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2000 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2000 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2282 -2.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2282 -2.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3107 -0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3107 -0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2655 0.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2655 0.0076 0.0000 O 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 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 34 -2.3107 -0.2897 | + | M SVB 1 34 -2.3107 -0.2897 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGS0008 | + | ID FL5FAAGS0008 |
| − | KNApSAcK_ID C00005143 | + | KNApSAcK_ID C00005143 |
| − | NAME Kaempferol 5-glucoside | + | NAME Kaempferol 5-glucoside |
| − | CAS_RN 34157-80-7 | + | CAS_RN 34157-80-7 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES [C@@H]([C@@H]1Oc(c42)cc(O)cc2OC(=C(C4=O)O)c(c3)ccc(O)c3)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c42)cc(O)cc2OC(=C(C4=O)O)c(c3)ccc(O)c3)(O)[C@@H](O)[C@@H](O)C(O1)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.9936 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9936 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2316 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2316 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -0.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 -0.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 1.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 2.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6635 -0.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 -0.9854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3961 -1.6660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6536 -1.3773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9372 -1.3695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4578 -0.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 -1.1916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.4884 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 -2.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 -0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 0.0076 0.0000 O 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
1 19 1 0 0 0 0
15 20 1 0 0 0 0
8 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SVB 1 34 -2.3107 -0.2897
S SKP 8
ID FL5FAAGS0008
KNApSAcK_ID C00005143
NAME Kaempferol 5-glucoside
CAS_RN 34157-80-7
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES [C@@H]([C@@H]1Oc(c42)cc(O)cc2OC(=C(C4=O)O)c(c3)ccc(O)c3)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
