Mol:FL5FABGL0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.0658 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0658 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6985 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6985 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9182 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9182 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5053 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5053 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1274 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1274 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3470 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3470 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7250 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7250 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3121 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3121 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3206 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3206 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5402 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5402 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2181 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2181 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7333 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7333 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5094 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5094 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9302 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9302 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5749 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5749 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7989 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7989 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3780 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3780 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1537 -5.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1537 -5.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5504 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5504 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7414 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7414 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1922 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.1922 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8045 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.8045 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.5500 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5500 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3000 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.3000 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.6877 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6877 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.9422 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9422 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.4651 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4651 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2442 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2442 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2827 -0.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2827 -0.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9957 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9957 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7135 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7135 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1459 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1459 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2758 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2758 -2.5049 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 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 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 35 3.1459 -1.5134 | + | M SVB 2 35 3.1459 -1.5134 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 1.7555 1.5133 | + | M SVB 1 33 1.7555 1.5133 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FABGL0001 | + | ID FL5FABGL0001 |
| − | KNApSAcK_ID C00005287 | + | KNApSAcK_ID C00005287 |
| − | NAME Kaempferide 3-glucoside | + | NAME Kaempferide 3-glucoside |
| − | CAS_RN 70324-47-9 | + | CAS_RN 70324-47-9 |
| − | FORMULA C22H22O11 | + | FORMULA C22H22O11 |
| − | EXACTMASS 462.116211546 | + | EXACTMASS 462.116211546 |
| − | AVERAGEMASS 462.40348000000006 | + | AVERAGEMASS 462.40348000000006 |
| − | SMILES O(C)c(c4)ccc(c4)C(O2)=C(C(=O)c(c3O)c2cc(c3)O)O[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)O | + | SMILES O(C)c(c4)ccc(c4)C(O2)=C(C(=O)c(c3O)c2cc(c3)O)O[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
0.0658 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9182 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3206 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9302 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 -5.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5504 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7414 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8045 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5500 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6877 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9422 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4651 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -0.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 -2.5049 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 8 1 0 0 0 0
24 23 1 1 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 3.1459 -1.5134
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 1.7555 1.5133
S SKP 8
ID FL5FABGL0001
KNApSAcK_ID C00005287
NAME Kaempferide 3-glucoside
CAS_RN 70324-47-9
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES O(C)c(c4)ccc(c4)C(O2)=C(C(=O)c(c3O)c2cc(c3)O)O[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)O
M END
