Mol:FL5FECGS0019
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.3530 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3530 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3530 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3530 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2033 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2033 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7596 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7596 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7596 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7596 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2033 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2033 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3159 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3159 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8722 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8722 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8722 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8722 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3159 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3159 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3159 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3159 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4283 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4283 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9953 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9953 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5623 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5623 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5623 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5623 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9953 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9953 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4283 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4283 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9091 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9091 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2033 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2033 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5623 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5623 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9091 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9091 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4577 -0.1078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4577 -0.1078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0307 -0.6713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0307 -0.6713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4159 -0.4323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4159 -0.4323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8227 -0.4259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8227 -0.4259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2538 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2538 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8818 -0.2202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8818 -0.2202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.1962 -0.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1962 -0.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6963 -0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6963 -0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0637 -1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0637 -1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0073 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0073 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1506 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1506 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0330 -1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0330 -1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8444 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8444 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2787 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2787 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7201 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7201 2.6397 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 |
| − | 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 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 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 |
| − | 8 33 1 0 0 0 0 | + | 8 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 16 35 1 0 0 0 0 | + | 16 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 31 32 | + | M SAL 3 2 31 32 |
| − | M SBL 3 1 34 | + | M SBL 3 1 34 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 34 -3.3218 0.1894 | + | M SVB 3 34 -3.3218 0.1894 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 35 36 | + | M SAL 2 2 35 36 |
| − | M SBL 2 1 38 | + | M SBL 2 1 38 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 38 3.2787 1.7424 | + | M SVB 2 38 3.2787 1.7424 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 36 1.8646 -1.1757 | + | M SVB 1 36 1.8646 -1.1757 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0019 | + | ID FL5FECGS0019 |
| − | KNApSAcK_ID C00005661 | + | KNApSAcK_ID C00005661 |
| − | NAME Quercetagetin 3,3'-dimethyl ether 7-glucoside | + | NAME Quercetagetin 3,3'-dimethyl ether 7-glucoside |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C23H24O13 | + | FORMULA C23H24O13 |
| − | EXACTMASS 508.121690854 | + | EXACTMASS 508.121690854 |
| − | AVERAGEMASS 508.42886 | + | AVERAGEMASS 508.42886 |
| − | SMILES O(c(c1)c(O)ccc1C(O4)=C(OC)C(c(c43)c(O)c(O)c(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)=O)C | + | SMILES O(c(c1)c(O)ccc1C(O4)=C(OC)C(c(c43)c(O)c(O)c(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)=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/
36 39 0 0 0 0 0 0 0 0999 V2000
-0.3530 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 -0.1078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0307 -0.6713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4159 -0.4323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8227 -0.4259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2538 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 -0.2202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1962 -0.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6963 -0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 -1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 -1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7201 2.6397 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
2 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
8 33 1 0 0 0 0
33 34 1 0 0 0 0
16 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 31 32
M SBL 3 1 34
M SMT 3 CH2OH
M SVB 3 34 -3.3218 0.1894
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 35 36
M SBL 2 1 38
M SMT 2 OCH3
M SVB 2 38 3.2787 1.7424
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 1.8646 -1.1757
S SKP 8
ID FL5FECGS0019
KNApSAcK_ID C00005661
NAME Quercetagetin 3,3'-dimethyl ether 7-glucoside
CAS_RN -
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES O(c(c1)c(O)ccc1C(O4)=C(OC)C(c(c43)c(O)c(O)c(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)=O)C
M END
