Mol:FL1CHYGS0002
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 |
| − | -0.6614 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6614 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6614 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6614 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1074 -0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1074 -0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4466 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4466 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4466 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4466 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1074 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1074 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0003 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0003 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5528 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5528 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1042 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1042 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6543 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6543 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1927 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1927 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7311 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7311 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7311 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7311 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1927 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1927 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6543 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6543 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0003 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0003 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1074 -1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1074 -1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2151 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2151 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0003 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0003 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1042 -1.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1042 -1.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3440 0.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3440 0.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.9977 0.1686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9977 0.1686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4991 0.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4991 0.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9795 0.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9795 0.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3676 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3676 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8769 0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8769 0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7310 0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7310 0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3245 -0.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3245 -0.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2134 -0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2134 -0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1465 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1465 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5084 2.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5084 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 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 |
| − | 9 20 2 0 0 0 0 | + | 9 20 2 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 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 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 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 -3.1465 1.2615 | + | M SVB 1 32 -3.1465 1.2615 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CHYGS0002 | + | ID FL1CHYGS0002 |
| − | KNApSAcK_ID C00007891 | + | KNApSAcK_ID C00007891 |
| − | NAME 2',4',6',beta-Tetrahydroxychalcone 4'-glucoside | + | NAME 2',4',6',beta-Tetrahydroxychalcone 4'-glucoside |
| − | CAS_RN 50634-04-3 | + | CAS_RN 50634-04-3 |
| − | FORMULA C21H22O10 | + | FORMULA C21H22O10 |
| − | EXACTMASS 434.121296924 | + | EXACTMASS 434.121296924 |
| − | AVERAGEMASS 434.39338 | + | AVERAGEMASS 434.39338 |
| − | SMILES [C@@H](O1)(Oc(c2)cc(c(C(CC(=O)c(c3)cccc3)=O)c2O)O)[C@@H](O)[C@@H](O)[C@@H](O)C1CO | + | SMILES [C@@H](O1)(Oc(c2)cc(c(C(CC(=O)c(c3)cccc3)=O)c2O)O)[C@@H](O)[C@@H](O)[C@@H](O)C1CO |
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
-0.6614 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 -0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5528 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 -1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 -1.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3440 0.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9977 0.1686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4991 0.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9795 0.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3676 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7310 0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 -0.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 -0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 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 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
9 20 2 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
26 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 -3.1465 1.2615
S SKP 8
ID FL1CHYGS0002
KNApSAcK_ID C00007891
NAME 2',4',6',beta-Tetrahydroxychalcone 4'-glucoside
CAS_RN 50634-04-3
FORMULA C21H22O10
EXACTMASS 434.121296924
AVERAGEMASS 434.39338
SMILES [C@@H](O1)(Oc(c2)cc(c(C(CC(=O)c(c3)cccc3)=O)c2O)O)[C@@H](O)[C@@H](O)[C@@H](O)C1CO
M END
