Mol:FL1CAAGS0005
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 33 0 0 0 0 0 0 0 0999 V2000 | + | 31 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.9305 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9305 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9305 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9305 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3765 -0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3765 -0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1775 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1775 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1775 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1775 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3765 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3765 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7312 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7312 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2837 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2837 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8351 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8351 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3852 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3852 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9236 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9236 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4620 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4620 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4620 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4620 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9236 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9236 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3852 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3852 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7312 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7312 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3765 -1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3765 -1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4842 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4842 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7312 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7312 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6131 0.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.6131 0.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.2668 0.1686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.2668 0.1686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.7682 0.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7682 0.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2486 0.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2486 0.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6367 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6367 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1460 0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.1460 0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.0001 0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0001 0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5936 -0.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5936 -0.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4826 -0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4826 -0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0002 0.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0002 0.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4156 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4156 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7775 2.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7775 2.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 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 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
| − | 3 17 1 0 0 0 0 | + | 3 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 5 19 1 0 0 0 0 | + | 5 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 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 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 13 29 1 0 0 0 0 | + | 13 29 1 0 0 0 0 |
| − | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 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 32 | + | M SBL 1 1 32 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 32 -3.4156 1.2615 | + | M SVB 1 32 -3.4156 1.2615 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CAAGS0005 | + | ID FL1CAAGS0005 |
| − | KNApSAcK_ID C00007882 | + | KNApSAcK_ID C00007882 |
| − | NAME Chalconaringenin 4'-glucoside | + | NAME Chalconaringenin 4'-glucoside |
| − | CAS_RN 25218-09-1 | + | CAS_RN 25218-09-1 |
| − | FORMULA C21H22O10 | + | FORMULA C21H22O10 |
| − | EXACTMASS 434.121296924 | + | EXACTMASS 434.121296924 |
| − | AVERAGEMASS 434.39338 | + | AVERAGEMASS 434.39338 |
| − | SMILES Oc(c3)ccc(c3)C=CC(c(c2O)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O)=O | + | SMILES Oc(c3)ccc(c3)C=CC(c(c2O)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-0.9305 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2837 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6131 0.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2668 0.1686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7682 0.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2486 0.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6367 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0001 0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 -0.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4826 -0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0002 0.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 2.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 2 0 0 0 0
3 17 1 0 0 0 0
1 18 1 0 0 0 0
5 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 18 1 0 0 0 0
13 29 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 32
M SMT 1 CH2OH
M SVB 1 32 -3.4156 1.2615
S SKP 8
ID FL1CAAGS0005
KNApSAcK_ID C00007882
NAME Chalconaringenin 4'-glucoside
CAS_RN 25218-09-1
FORMULA C21H22O10
EXACTMASS 434.121296924
AVERAGEMASS 434.39338
SMILES Oc(c3)ccc(c3)C=CC(c(c2O)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O)=O
M END
