Mol:FLIA1AGS0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.0860 0.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0860 0.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5297 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5297 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0266 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0266 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5827 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5827 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5827 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5827 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1594 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1594 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7362 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7362 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7362 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7362 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1594 0.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1594 0.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5295 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5295 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0266 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0266 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1594 -1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1594 -1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3125 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3125 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3125 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3125 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8638 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8638 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4152 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4152 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4152 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4152 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8638 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8638 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9665 -1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9665 -1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2030 0.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.2030 0.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8318 -0.2671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8318 -0.2671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2973 -0.0592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2973 -0.0592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7815 -0.0537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7815 -0.0537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1563 0.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1563 0.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6239 0.0744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6239 0.0744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7939 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7939 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1821 -0.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1821 -0.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9910 -0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9910 -0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2832 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2832 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8591 1.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8591 1.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4926 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4926 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6076 2.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6076 2.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8571 1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8571 1.8760 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 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
| − | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
| − | 6 12 2 0 0 0 0 | + | 6 12 2 0 0 0 0 |
| − | 7 13 1 0 0 0 0 | + | 7 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 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 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 1 23 1 0 0 0 0 | + | 1 23 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1AGS0003 | + | ID FLIA1AGS0003 |
| − | KNApSAcK_ID C00010078 | + | KNApSAcK_ID C00010078 |
| − | NAME Daidzein 6''-O-acetate;6''-O-Acetyldaidzin | + | NAME Daidzein 6''-O-acetate;6''-O-Acetyldaidzin |
| − | CAS_RN 71385-83-6 | + | CAS_RN 71385-83-6 |
| − | FORMULA C23H22O10 | + | FORMULA C23H22O10 |
| − | EXACTMASS 458.121296924 | + | EXACTMASS 458.121296924 |
| − | AVERAGEMASS 458.41478000000006 | + | AVERAGEMASS 458.41478000000006 |
| − | SMILES O[C@@H]([C@H]1O)[C@H](Oc(c4)ccc(c43)C(=O)C(=CO3)c(c2)ccc(c2)O)OC(COC(C)=O)[C@@H]1O | + | SMILES O[C@@H]([C@H]1O)[C@H](Oc(c4)ccc(c43)C(=O)C(=CO3)c(c2)ccc(c2)O)OC(COC(C)=O)[C@@H]1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-1.0860 0.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 0.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 -1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 -1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 0.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8318 -0.2671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2973 -0.0592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7815 -0.0537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1563 0.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 0.0744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7939 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 -0.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 1.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 2.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 1.8760 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
25 29 1 0 0 0 0
1 23 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
S SKP 8
ID FLIA1AGS0003
KNApSAcK_ID C00010078
NAME Daidzein 6''-O-acetate;6''-O-Acetyldaidzin
CAS_RN 71385-83-6
FORMULA C23H22O10
EXACTMASS 458.121296924
AVERAGEMASS 458.41478000000006
SMILES O[C@@H]([C@H]1O)[C@H](Oc(c4)ccc(c43)C(=O)C(=CO3)c(c2)ccc(c2)O)OC(COC(C)=O)[C@@H]1O
M END
