Mol:FL5FECGS0012
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5558 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5558 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5558 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5558 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0005 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0005 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5568 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5568 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5568 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5568 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0005 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0005 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1131 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1131 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6694 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6694 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6694 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6694 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1131 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1131 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1131 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1131 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2255 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2255 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7925 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7925 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3595 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3595 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3595 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3595 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7925 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7925 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2255 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2255 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1119 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1119 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0636 -1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0636 -1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0005 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0005 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3595 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3595 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1119 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1119 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5161 -0.0253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5161 -0.0253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0891 -0.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0891 -0.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4743 -0.3498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4743 -0.3498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8811 -0.3434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8811 -0.3434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3122 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3122 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9402 -0.1377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.9402 -0.1377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.9933 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9933 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7547 -0.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7547 -0.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1221 -0.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1221 -0.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0759 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0759 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5173 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5173 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1754 0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1754 0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5057 1.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5057 1.3307 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 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 15 1 0 0 0 0 | + | 21 15 1 0 0 0 0 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 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 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 26 18 1 0 0 0 0 | + | 26 18 1 0 0 0 0 |
| − | 16 32 1 0 0 0 0 | + | 16 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 37 -3.1754 0.5881 | + | M SVB 2 37 -3.1754 0.5881 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 3.0759 1.7424 | + | M SVB 1 35 3.0759 1.7424 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0012 | + | ID FL5FECGS0012 |
| − | KNApSAcK_ID C00005654 | + | KNApSAcK_ID C00005654 |
| − | NAME Quercetagetin 3'-methyl ether 7-glucoside | + | NAME Quercetagetin 3'-methyl ether 7-glucoside |
| − | CAS_RN 29741-08-0 | + | CAS_RN 29741-08-0 |
| − | FORMULA C22H22O13 | + | FORMULA C22H22O13 |
| − | EXACTMASS 494.10604078999995 | + | EXACTMASS 494.10604078999995 |
| − | AVERAGEMASS 494.40228 | + | AVERAGEMASS 494.40228 |
| − | SMILES O(c(c1)c(O)ccc1C(O4)=C(O)C(=O)c(c43)c(O)c(O)c(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)C | + | SMILES O(c(c1)c(O)ccc1C(O4)=C(O)C(=O)c(c43)c(O)c(O)c(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)C |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-0.5558 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1119 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 -1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3595 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1119 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 -0.0253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0891 -0.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4743 -0.3498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8811 -0.3434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3122 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9402 -0.1377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9933 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 -0.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -0.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0759 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5173 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1754 0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 1.3307 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
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 15 1 0 0 0 0
2 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 18 1 0 0 0 0
16 32 1 0 0 0 0
32 33 1 0 0 0 0
28 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 CH2OH
M SVB 2 37 -3.1754 0.5881
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 3.0759 1.7424
S SKP 8
ID FL5FECGS0012
KNApSAcK_ID C00005654
NAME Quercetagetin 3'-methyl ether 7-glucoside
CAS_RN 29741-08-0
FORMULA C22H22O13
EXACTMASS 494.10604078999995
AVERAGEMASS 494.40228
SMILES O(c(c1)c(O)ccc1C(O4)=C(O)C(=O)c(c43)c(O)c(O)c(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)C
M END
