Mol:FLIAEANS0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 25 0 0 0 0 0 0 0 0999 V2000 | + | 23 25 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.7681 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7681 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7681 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7681 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2676 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2676 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7672 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7672 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7672 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7672 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2676 1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2676 1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2667 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2667 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2337 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2337 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2337 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2337 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2667 1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2667 1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2682 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2682 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2667 -0.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2667 -0.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7339 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7339 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7339 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7339 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1980 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1980 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6621 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6621 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6621 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6621 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1980 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1980 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2676 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2676 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4825 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4825 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4678 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4678 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5281 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5281 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3941 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3941 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 1 11 1 0 0 0 0 | + | 1 11 1 0 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 8 13 1 0 0 0 0 | + | 8 13 1 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 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 13 2 0 0 0 0 | + | 18 13 2 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 16 22 1 0 0 0 0 | + | 16 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 22 23 | + | M SAL 2 2 22 23 |
| − | M SBL 2 1 24 | + | M SBL 2 1 24 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 24 1.7681 -0.7426 | + | M SVB 2 24 1.7681 -0.7426 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 22 | + | M SBL 1 1 22 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 22 -2.4825 0.4121 | + | M SVB 1 22 -2.4825 0.4121 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAEANS0002 | + | ID FLIAEANS0002 |
| − | KNApSAcK_ID C00002540 | + | KNApSAcK_ID C00002540 |
| − | NAME Irisolidone;4'-O-Methyltectorigenin;5,7-Dihydroxy-6,4'-dimethoxyisoflavone | + | NAME Irisolidone;4'-O-Methyltectorigenin;5,7-Dihydroxy-6,4'-dimethoxyisoflavone |
| − | CAS_RN 2345-17-7 | + | CAS_RN 2345-17-7 |
| − | FORMULA C17H14O6 | + | FORMULA C17H14O6 |
| − | EXACTMASS 314.07903818 | + | EXACTMASS 314.07903818 |
| − | AVERAGEMASS 314.28945999999996 | + | AVERAGEMASS 314.28945999999996 |
| − | SMILES COc(c3)ccc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1 | + | SMILES COc(c3)ccc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-1.7681 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -0.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 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 5 1 0 0 0 0
1 11 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 13 2 0 0 0 0
3 19 1 0 0 0 0
2 20 1 0 0 0 0
20 21 1 0 0 0 0
16 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 1.7681 -0.7426
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 -2.4825 0.4121
S SKP 8
ID FLIAEANS0002
KNApSAcK_ID C00002540
NAME Irisolidone;4'-O-Methyltectorigenin;5,7-Dihydroxy-6,4'-dimethoxyisoflavone
CAS_RN 2345-17-7
FORMULA C17H14O6
EXACTMASS 314.07903818
AVERAGEMASS 314.28945999999996
SMILES COc(c3)ccc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1
M END
