Mol:FL1CAGGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 35 0 0 0 0 0 0 0 0999 V2000 | + | 33 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6377 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6377 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6377 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6377 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0837 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0837 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5297 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5297 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5297 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5297 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0837 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0837 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0240 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0240 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5766 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5766 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1279 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1279 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6780 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6780 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2164 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2164 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7548 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7548 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7548 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7548 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2164 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2164 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6780 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6780 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0240 -0.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0240 -0.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0837 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0837 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1914 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1914 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2930 1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2930 1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2930 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2930 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0240 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0240 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9083 -1.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.9083 -1.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.5642 -1.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5642 -1.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0687 -1.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0687 -1.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5905 -1.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5905 -1.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9380 -0.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9380 -0.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4441 -1.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4441 -1.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.3507 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3507 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8890 -1.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8890 -1.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7847 -1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7847 -1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2164 1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2164 1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6231 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6231 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5908 -0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5908 -0.2144 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 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 12 20 1 0 0 0 0 | + | 12 20 1 0 0 0 0 |
| − | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 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 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 17 1 0 0 0 0 | + | 25 17 1 0 0 0 0 |
| − | 14 31 1 0 0 0 0 | + | 14 31 1 0 0 0 0 |
| − | 27 32 1 0 0 0 0 | + | 27 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 34 -2.6231 -0.4664 | + | M SVB 1 34 -2.6231 -0.4664 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CAGGS0001 | + | ID FL1CAGGS0001 |
| − | KNApSAcK_ID C00007918 | + | KNApSAcK_ID C00007918 |
| − | NAME 3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside | + | NAME 3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside |
| − | CAS_RN 20126-64-1 | + | CAS_RN 20126-64-1 |
| − | FORMULA C21H22O12 | + | FORMULA C21H22O12 |
| − | EXACTMASS 466.111126168 | + | EXACTMASS 466.111126168 |
| − | AVERAGEMASS 466.39218 | + | AVERAGEMASS 466.39218 |
| − | SMILES [C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)cc(O)c(O)c3O)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)cc(O)c(O)c3O)c(cc(O)2)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/
33 35 0 0 0 0 0 0 0 0999 V2000
-1.6377 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 -0.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 -1.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5642 -1.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0687 -1.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5905 -1.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9380 -0.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 -1.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3507 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 -1.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 -1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 -0.2144 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
13 19 1 0 0 0 0
12 20 1 0 0 0 0
5 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 17 1 0 0 0 0
14 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 34
M SMT 1 CH2OH
M SVB 1 34 -2.6231 -0.4664
S SKP 8
ID FL1CAGGS0001
KNApSAcK_ID C00007918
NAME 3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside
CAS_RN 20126-64-1
FORMULA C21H22O12
EXACTMASS 466.111126168
AVERAGEMASS 466.39218
SMILES [C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)cc(O)c(O)c3O)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
