Mol:FLIBALNI0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6566 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6566 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6566 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6566 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1908 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1908 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7251 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7251 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7251 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7251 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1908 1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1908 1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2593 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2593 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2065 0.9179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.2065 0.9179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.2065 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2065 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2593 1.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2593 1.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6723 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6723 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1380 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1380 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6723 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6723 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1380 -0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1380 -0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6038 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6038 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6038 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6038 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0694 1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0694 1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8327 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8327 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1908 0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1908 0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1380 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1380 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0694 -0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0694 -0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6036 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6036 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6036 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6036 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1380 -1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1380 -1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0692 -1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0692 -1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2065 0.4657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2065 0.4657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1937 -0.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1937 -0.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0597 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0597 -0.8891 0.0000 C 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 11 13 1 0 0 0 0 | + | 11 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 12 1 0 0 0 0 | + | 16 12 1 0 0 0 0 |
| − | 17 1 1 0 0 0 0 | + | 17 1 1 0 0 0 0 |
| − | 7 18 2 0 0 0 0 | + | 7 18 2 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | 8 26 1 4 0 0 0 | + | 8 26 1 4 0 0 0 |
| − | 13 27 1 0 0 0 0 | + | 13 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 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 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 29 | + | M SBL 1 1 29 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 29 -0.0422 0.2548 | + | M SVB 1 29 -0.0422 0.2548 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBALNI0002 | + | ID FLIBALNI0002 |
| − | KNApSAcK_ID C00002573 | + | KNApSAcK_ID C00002573 |
| − | NAME Sophoraisoflavanone A | + | NAME Sophoraisoflavanone A |
| − | CAS_RN 69573-59-7 | + | CAS_RN 69573-59-7 |
| − | FORMULA C21H22O6 | + | FORMULA C21H22O6 |
| − | EXACTMASS 370.141638436 | + | EXACTMASS 370.141638436 |
| − | AVERAGEMASS 370.39578 | + | AVERAGEMASS 370.39578 |
| − | SMILES C(c(c1OC)c(ccc1C([H])(C3)C(=O)c(c2O3)c(cc(O)c2)O)O)C=C(C)C | + | SMILES C(c(c1OC)c(ccc1C([H])(C3)C(=O)c(c2O3)c(cc(O)c2)O)O)C=C(C)C |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-1.6566 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2065 0.9179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2065 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 1.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8327 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 -0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0692 -1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2065 0.4657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -0.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0597 -0.8891 0.0000 C 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 5 1 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 12 1 0 0 0 0
17 1 1 0 0 0 0
7 18 2 0 0 0 0
3 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
8 26 1 4 0 0 0
13 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 -0.0422 0.2548
S SKP 8
ID FLIBALNI0002
KNApSAcK_ID C00002573
NAME Sophoraisoflavanone A
CAS_RN 69573-59-7
FORMULA C21H22O6
EXACTMASS 370.141638436
AVERAGEMASS 370.39578
SMILES C(c(c1OC)c(ccc1C([H])(C3)C(=O)c(c2O3)c(cc(O)c2)O)O)C=C(C)C
M END
