Mol:FLIA1AGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5795 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5795 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5795 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5795 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0790 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0790 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4214 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4214 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4214 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4214 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0790 1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0790 1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9219 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9219 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4223 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4223 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4223 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4223 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9219 1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9219 1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0796 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0796 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9219 -0.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9219 -0.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9224 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9224 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9224 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9224 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3866 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3866 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8507 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8507 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8507 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8507 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3866 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3866 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3432 0.5156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3432 0.5156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8353 0.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8353 0.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2112 0.3633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2112 0.3633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4929 0.3633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4929 0.3633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0009 0.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0009 0.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6250 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6250 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.9414 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9414 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7203 0.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7203 0.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0270 -0.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0270 -0.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7167 -1.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7167 -1.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5827 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5827 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6105 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6105 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3582 1.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3582 1.2662 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 |
| − | 1 11 1 0 0 0 0 | + | 1 11 1 0 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 8 13 1 0 0 0 0 | + | 8 13 1 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 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 13 2 0 0 0 0 | + | 18 13 2 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 22 11 1 0 0 0 0 | + | 22 11 1 0 0 0 0 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | 19 26 1 0 0 0 0 | + | 19 26 1 0 0 0 0 |
| − | 20 27 1 0 0 0 0 | + | 20 27 1 0 0 0 0 |
| − | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 2 2 30 31 |
| − | M SBL 2 1 33 | + | M SBL 2 1 33 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 33 -2.6805 0.914 | + | M SVB 2 33 -2.6805 0.914 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 31 2.9567 -0.7426 | + | M SVB 1 31 2.9567 -0.7426 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1AGS0002 | + | ID FLIA1AGS0002 |
| − | KNApSAcK_ID C00002553 | + | KNApSAcK_ID C00002553 |
| − | NAME Ononin;Formononetin 7-O-glucoside | + | NAME Ononin;Formononetin 7-O-glucoside |
| − | CAS_RN 486-62-4 | + | CAS_RN 486-62-4 |
| − | FORMULA C22H22O9 | + | FORMULA C22H22O9 |
| − | EXACTMASS 430.126382302 | + | EXACTMASS 430.126382302 |
| − | AVERAGEMASS 430.40468000000004 | + | AVERAGEMASS 430.40468000000004 |
| − | SMILES c(c1)c(ccc1C(C(=O)4)=COc(c42)cc(O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)cc2)OC | + | SMILES c(c1)c(ccc1C(C(=O)4)=COc(c42)cc(O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)cc2)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-0.5795 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4223 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4223 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 -0.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 0.5156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8353 0.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2112 0.3633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4929 0.3633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0009 0.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.9414 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 0.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 -0.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -1.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5827 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 1.2662 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
1 11 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 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 18 1 0 0 0 0
18 13 2 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
22 11 1 0 0 0 0
21 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
16 28 1 0 0 0 0
28 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 33
M SMT 2 CH2OH
M SVB 2 33 -2.6805 0.914
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 31
M SMT 1 OCH3
M SVB 1 31 2.9567 -0.7426
S SKP 8
ID FLIA1AGS0002
KNApSAcK_ID C00002553
NAME Ononin;Formononetin 7-O-glucoside
CAS_RN 486-62-4
FORMULA C22H22O9
EXACTMASS 430.126382302
AVERAGEMASS 430.40468000000004
SMILES c(c1)c(ccc1C(C(=O)4)=COc(c42)cc(O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)cc2)OC
M END
