Mol:FLIAA8GS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.0051 0.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0051 0.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4488 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4488 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1075 0.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1075 0.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6636 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6636 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6636 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6636 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2403 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2403 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8171 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8171 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8171 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8171 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2403 0.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2403 0.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4486 -0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4486 -0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1075 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1075 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2403 -1.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2403 -1.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3934 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3934 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3934 -1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3934 -1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9448 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9448 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4961 -1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4961 -1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4961 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4961 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9448 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9448 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1090 0.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1090 0.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.7628 0.2605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7628 0.2605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2642 0.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2642 0.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7445 0.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7445 0.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1327 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1327 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6420 0.6264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6420 0.6264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.4960 0.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4960 0.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0896 -0.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0896 -0.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9785 -0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9785 -0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9448 0.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9448 0.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0970 -1.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0970 -1.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9116 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9116 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2735 2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2735 2.1233 0.0000 O 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 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 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 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 18 28 1 0 0 0 0 | + | 18 28 1 0 0 0 0 |
| − | 11 29 1 0 0 0 0 | + | 11 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 33 -2.9116 1.3534 | + | M SVB 1 33 -2.9116 1.3534 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAA8GS0001 | + | ID FLIAA8GS0001 |
| − | KNApSAcK_ID C00010111 | + | KNApSAcK_ID C00010111 |
| − | NAME Isogenistein 7-O-glucoside;5,7,2'-Trihydroxyisoflavone 7-O-glucoside | + | NAME Isogenistein 7-O-glucoside;5,7,2'-Trihydroxyisoflavone 7-O-glucoside |
| − | CAS_RN 70943-69-0 | + | CAS_RN 70943-69-0 |
| − | FORMULA C21H20O10 | + | FORMULA C21H20O10 |
| − | EXACTMASS 432.10564686 | + | EXACTMASS 432.10564686 |
| − | AVERAGEMASS 432.37749999999994 | + | AVERAGEMASS 432.37749999999994 |
| − | SMILES c(c1C(C(=O)2)=COc(c3)c2c(cc(O[C@H](O4)[C@@H](O)[C@@H](O)[C@@H](O)C4CO)3)O)cccc1O | + | SMILES c(c1C(C(=O)2)=COc(c3)c2c(cc(O[C@H](O4)[C@@H](O)[C@@H](O)[C@@H](O)C4CO)3)O)cccc1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-1.0051 0.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 0.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8171 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8171 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 0.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 -0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -1.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 -1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4961 -1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4961 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 0.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7628 0.2605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2642 0.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7445 0.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1327 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 0.6264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.4960 0.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0896 -0.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 -0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 0.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -1.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 2.1233 0.0000 O 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
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
18 28 1 0 0 0 0
11 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 CH2OH
M SVB 1 33 -2.9116 1.3534
S SKP 8
ID FLIAA8GS0001
KNApSAcK_ID C00010111
NAME Isogenistein 7-O-glucoside;5,7,2'-Trihydroxyisoflavone 7-O-glucoside
CAS_RN 70943-69-0
FORMULA C21H20O10
EXACTMASS 432.10564686
AVERAGEMASS 432.37749999999994
SMILES c(c1C(C(=O)2)=COc(c3)c2c(cc(O[C@H](O4)[C@@H](O)[C@@H](O)[C@@H](O)C4CO)3)O)cccc1O
M END
