Mol:FL1CHXGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 36 0 0 0 0 0 0 0 0999 V2000 | + | 34 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6377 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6377 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6377 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6377 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0837 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0837 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5297 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5297 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5297 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5297 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0837 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0837 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0240 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0240 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5766 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5766 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1279 0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1279 0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6780 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6780 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2164 0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2164 0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7548 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7548 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7548 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7548 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2164 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2164 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6780 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6780 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0240 -0.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0240 -0.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0837 -0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0837 -0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1914 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1914 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2930 1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2930 1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2930 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2930 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0240 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0240 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9083 -0.7288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.9083 -0.7288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.5642 -1.1831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5642 -1.1831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0687 -0.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0687 -0.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5905 -0.9852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5905 -0.9852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9380 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9380 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4441 -0.8194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4441 -0.8194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.3507 -0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3507 -0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8890 -1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8890 -1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7847 -1.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7847 -1.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1914 0.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1914 0.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5766 1.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5766 1.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6231 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6231 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5908 0.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5908 0.0822 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 |
| − | 2 31 1 0 0 0 0 | + | 2 31 1 0 0 0 0 |
| − | 8 32 1 0 0 0 0 | + | 8 32 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 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 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 35 -2.6231 -0.1698 | + | M SVB 1 35 -2.6231 -0.1698 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CHXGS0001 | + | ID FL1CHXGS0001 |
| − | KNApSAcK_ID C00007920 | + | KNApSAcK_ID C00007920 |
| − | NAME 3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside | + | NAME 3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C21H22O13 | + | FORMULA C21H22O13 |
| − | EXACTMASS 482.10604078999995 | + | EXACTMASS 482.10604078999995 |
| − | AVERAGEMASS 482.39158 | + | AVERAGEMASS 482.39158 |
| − | SMILES c(c1O)c(C=C(C(=O)c(c2O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c(cc(c(O)2)O)O)O)ccc1O | + | SMILES c(c1O)c(C=C(C(=O)c(c2O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c(cc(c(O)2)O)O)O)ccc1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 36 0 0 0 0 0 0 0 0999 V2000
-1.6377 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 -0.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 -0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 -0.7288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5642 -1.1831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0687 -0.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5905 -0.9852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9380 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 -0.8194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3507 -0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 -1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 -1.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 0.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 1.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 0.0822 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
2 31 1 0 0 0 0
8 32 1 0 0 0 0
27 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 35
M SMT 1 CH2OH
M SVB 1 35 -2.6231 -0.1698
S SKP 8
ID FL1CHXGS0001
KNApSAcK_ID C00007920
NAME 3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside
CAS_RN -
FORMULA C21H22O13
EXACTMASS 482.10604078999995
AVERAGEMASS 482.39158
SMILES c(c1O)c(C=C(C(=O)c(c2O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c(cc(c(O)2)O)O)O)ccc1O
M END
