Mol:FLIB1AGS0001
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 |
| − | -1.3038 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3038 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7475 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7475 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1912 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1912 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3649 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3649 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3649 0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3649 0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9416 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9416 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5183 0.1717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.5183 0.1717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.5183 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5183 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9416 1.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9416 1.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7473 0.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7473 0.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1912 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1912 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9416 -0.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9416 -0.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0947 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0947 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0947 -0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0947 -0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6460 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6460 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1974 -0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1974 -0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1974 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1974 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6460 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6460 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4077 0.9549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4077 0.9549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0615 0.4979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0615 0.4979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5629 0.6918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5629 0.6918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0433 0.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0433 0.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4314 1.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4314 1.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9407 0.8638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.9407 0.8638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.1059 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1059 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6013 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6013 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2772 0.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2772 0.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8789 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8789 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0481 2.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0481 2.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0634 -1.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0634 -1.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9295 -1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9295 -1.7977 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 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
| − | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
| − | 6 12 2 0 0 0 0 | + | 6 12 2 0 0 0 0 |
| − | 7 13 1 0 0 0 0 | + | 7 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 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 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 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 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 31 | + | M SBL 2 1 31 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 31 -2.683 1.2029 | + | M SVB 2 31 -2.683 1.2029 |
| − | 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 3.3915 -1.0039 | + | M SVB 1 33 3.3915 -1.0039 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIB1AGS0001 | + | ID FLIB1AGS0001 |
| − | KNApSAcK_ID C00010174 | + | KNApSAcK_ID C00010174 |
| − | NAME Dihydroformononetin 7-O-glucoside;2,3-Dihydro-ononin | + | NAME Dihydroformononetin 7-O-glucoside;2,3-Dihydro-ononin |
| − | CAS_RN 66918-17-0 | + | CAS_RN 66918-17-0 |
| − | FORMULA C22H24O9 | + | FORMULA C22H24O9 |
| − | EXACTMASS 432.14203236599997 | + | EXACTMASS 432.14203236599997 |
| − | AVERAGEMASS 432.42056 | + | AVERAGEMASS 432.42056 |
| − | 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
-1.3038 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 0.1717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5183 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 1.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 0.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -0.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 -0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 0.9549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0615 0.4979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5629 0.6918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0433 0.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4314 1.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9407 0.8638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1059 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 0.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0481 2.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0634 -1.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 -1.7977 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 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 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
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
16 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 28 29
M SBL 2 1 31
M SMT 2 CH2OH
M SVB 2 31 -2.683 1.2029
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 3.3915 -1.0039
S SKP 8
ID FLIB1AGS0001
KNApSAcK_ID C00010174
NAME Dihydroformononetin 7-O-glucoside;2,3-Dihydro-ononin
CAS_RN 66918-17-0
FORMULA C22H24O9
EXACTMASS 432.14203236599997
AVERAGEMASS 432.42056
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
