Mol:FL1CHYGS0001
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 |
| − | -1.2801 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2801 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2801 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2801 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7261 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7261 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1721 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1721 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1721 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1721 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7261 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7261 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3816 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3816 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9341 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9341 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4854 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4854 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0356 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0356 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5739 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5739 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1123 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1123 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1123 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1123 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5739 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5739 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0356 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0356 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3816 -0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3816 -0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7261 -0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7261 -0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8339 1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8339 1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3816 1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3816 1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7252 -0.6448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.7252 -0.6448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.3790 -1.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3790 -1.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8804 -0.9079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8804 -0.9079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.3607 -0.9136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.3607 -0.9136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7489 -0.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7489 -0.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2582 -0.7359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.2582 -0.7359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.1703 -0.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1703 -0.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7058 -1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7058 -1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5947 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5947 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4854 -0.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4854 -0.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5278 -0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5278 -0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5136 0.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5136 0.1589 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 1 0 0 0 0 | + | 8 9 1 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 17 1 0 0 0 0 | + | 23 17 1 0 0 0 0 |
| − | 9 29 2 0 0 0 0 | + | 9 29 2 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 -2.5278 -0.0088 | + | M SVB 1 32 -2.5278 -0.0088 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CHYGS0001 | + | ID FL1CHYGS0001 |
| − | KNApSAcK_ID C00007890 | + | KNApSAcK_ID C00007890 |
| − | NAME 2',4',6',beta-Tetrahydroxychalcone 2'-glucoside | + | NAME 2',4',6',beta-Tetrahydroxychalcone 2'-glucoside |
| − | CAS_RN 73519-15-0 | + | CAS_RN 73519-15-0 |
| − | FORMULA C21H22O10 | + | FORMULA C21H22O10 |
| − | EXACTMASS 434.121296924 | + | EXACTMASS 434.121296924 |
| − | AVERAGEMASS 434.39338 | + | AVERAGEMASS 434.39338 |
| − | SMILES [C@@H]([C@@H]1Oc(c3)c(c(cc(O)3)O)C(CC(=O)c(c2)cccc2)=O)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c3)c(c(cc(O)3)O)C(CC(=O)c(c2)cccc2)=O)(O)[C@@H](O)[C@@H](O)C(O1)CO |
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
-1.2801 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9341 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 -0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 -0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -0.6448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3790 -1.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8804 -0.9079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3607 -0.9136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7489 -0.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 -0.7359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1703 -0.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 -1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 -0.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5136 0.1589 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 1 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 17 1 0 0 0 0
9 29 2 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 -2.5278 -0.0088
S SKP 8
ID FL1CHYGS0001
KNApSAcK_ID C00007890
NAME 2',4',6',beta-Tetrahydroxychalcone 2'-glucoside
CAS_RN 73519-15-0
FORMULA C21H22O10
EXACTMASS 434.121296924
AVERAGEMASS 434.39338
SMILES [C@@H]([C@@H]1Oc(c3)c(c(cc(O)3)O)C(CC(=O)c(c2)cccc2)=O)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
