Mol:FL1D1AGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.6843 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6843 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2732 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2732 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2311 0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2311 0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3243 1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3243 1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0868 1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0868 1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5910 1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5910 1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6419 0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6419 0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8282 1.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8282 1.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9211 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9211 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4238 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4238 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5166 2.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5166 2.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0193 2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0193 2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1121 3.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1121 3.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7023 3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7023 3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1997 3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1997 3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1068 2.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1068 2.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2379 0.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2379 0.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0990 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0990 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7952 4.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7952 4.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0693 0.3421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.0693 0.3421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.7231 -0.1150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7231 -0.1150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2245 0.0789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2245 0.0789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7048 0.0732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7048 0.0732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0930 0.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0930 0.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6023 0.2509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6023 0.2509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.5144 0.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5144 0.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0500 -0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0500 -0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9388 -0.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9388 -0.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8719 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8719 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8577 1.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8577 1.1457 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 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 4 8 1 0 0 0 0 | + | 4 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 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 8 17 2 0 0 0 0 | + | 8 17 2 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 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 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 31 -2.8719 0.978 | + | M SVB 1 31 -2.8719 0.978 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1D1AGS0002 | + | ID FL1D1AGS0002 |
| − | KNApSAcK_ID C00007989 | + | KNApSAcK_ID C00007989 |
| − | NAME Confusoside | + | NAME Confusoside |
| − | CAS_RN 21562-22-1 | + | CAS_RN 21562-22-1 |
| − | FORMULA C21H24O9 | + | FORMULA C21H24O9 |
| − | EXACTMASS 420.14203236599997 | + | EXACTMASS 420.14203236599997 |
| − | AVERAGEMASS 420.40986 | + | AVERAGEMASS 420.40986 |
| − | SMILES Oc(c3)ccc(c3)CCC(=O)c(c2)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O | + | SMILES Oc(c3)ccc(c3)CCC(=O)c(c2)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-0.6843 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2732 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 1.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5166 2.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 3.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1997 3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 2.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 0.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 4.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 0.3421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7231 -0.1150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2245 0.0789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7048 0.0732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0930 0.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6023 0.2509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.5144 0.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 -0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 -0.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8577 1.1457 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
3 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
8 17 2 0 0 0 0
1 18 1 0 0 0 0
14 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
23 18 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 31
M SMT 1 CH2OH
M SVB 1 31 -2.8719 0.978
S SKP 8
ID FL1D1AGS0002
KNApSAcK_ID C00007989
NAME Confusoside
CAS_RN 21562-22-1
FORMULA C21H24O9
EXACTMASS 420.14203236599997
AVERAGEMASS 420.40986
SMILES Oc(c3)ccc(c3)CCC(=O)c(c2)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O
M END
