Mol:Albiflorin
From Metabolomics.JP
(Difference between revisions)
| Line 2: | Line 2: | ||
Copyright: ARM project http://www.metabolome.jp/ | Copyright: ARM project http://www.metabolome.jp/ | ||
| − | 34 38 0 0 | + | 34 38 0 0 0 0 0 0 0 0999 V2000 |
| − | + | 1.9950 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 1.9950 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 1.2805 0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 1.2805 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 0.5661 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 0.5661 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 0.6958 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 1.9013 0.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -0.3870 -0.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 1.2805 -0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 2.8287 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 2.7095 -1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 3.6537 -0.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | 0.5649 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -0.7958 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -0.7958 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -1.5103 1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -1.5103 0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -2.2247 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -2.2247 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -0.0813 1.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -1.5103 2.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -2.9392 1.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -2.9392 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -3.6537 0.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -0.8640 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -1.5786 -1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -0.1496 -1.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -0.8640 -2.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -1.5786 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -2.2931 -0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -2.2931 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -3.0076 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | + | -3.0076 -1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| − | 2 1 1 | + | 2 1 1 0 |
| − | 3 1 1 | + | 3 1 1 0 |
| − | 4 2 1 | + | 4 2 1 0 |
| − | 5 3 1 | + | 5 3 1 0 |
| − | 6 4 1 | + | 6 4 1 0 |
| − | 6 5 1 | + | 6 5 1 0 |
| − | 3 7 1 6 | + | 3 7 1 6 |
| − | 3 8 1 1 | + | 3 8 1 1 |
| − | 5 9 1 | + | 5 9 1 0 |
| − | 5 10 1 1 | + | 5 10 1 1 |
| − | 11 8 1 1 | + | 11 8 1 1 |
| − | 11 10 1 1 | + | 11 10 1 1 |
| − | 4 10 1 1 | + | 4 10 1 1 |
| − | 2 12 1 1 | + | 2 12 1 1 |
| − | 11 13 2 | + | 11 13 2 0 |
| − | 14 10 1 1 | + | 14 10 1 1 |
| − | 9 15 1 | + | 9 15 1 0 |
| − | 15 16 1 | + | 15 16 1 0 |
| − | 17 16 1 | + | 17 16 1 0 |
| − | 18 15 1 | + | 18 15 1 0 |
| − | 19 17 1 | + | 19 17 1 0 |
| − | 20 18 1 | + | 20 18 1 0 |
| − | 20 19 1 | + | 20 19 1 0 |
| − | 16 21 1 | + | 16 21 1 0 |
| − | 17 22 1 | + | 17 22 1 0 |
| − | 19 23 1 | + | 19 23 1 0 |
| − | 20 24 1 | + | 20 24 1 0 |
| − | 24 25 1 | + | 24 25 1 0 |
| − | 27 26 1 | + | 27 26 1 0 |
| − | 26 28 1 | + | 26 28 1 0 |
| − | 28 14 1 | + | 28 14 1 0 |
| − | 26 29 2 | + | 26 29 2 0 |
| − | 27 30 1 | + | 27 30 1 0 |
| − | 31 30 2 | + | 31 30 2 0 |
| − | 32 27 2 | + | 32 27 2 0 |
| − | 33 31 1 | + | 33 31 1 0 |
| − | 34 32 1 | + | 34 32 1 0 |
| − | 34 33 2 | + | 34 33 2 0 |
S SKP 8 | S SKP 8 | ||
ID Albiflorin | ID Albiflorin | ||
Revision as of 15:48, 1 March 2011
Copyright: ARM project http://www.metabolome.jp/
34 38 0 0 0 0 0 0 0 0999 V2000
1.9950 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9013 0.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 -0.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 -0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 -1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6537 -0.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5103 1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5103 0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 1.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5103 2.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9392 1.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9392 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 0.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 -1.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -2.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 -0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 -1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 2 1 0
5 3 1 0
6 4 1 0
6 5 1 0
3 7 1 6
3 8 1 1
5 9 1 0
5 10 1 1
11 8 1 1
11 10 1 1
4 10 1 1
2 12 1 1
11 13 2 0
14 10 1 1
9 15 1 0
15 16 1 0
17 16 1 0
18 15 1 0
19 17 1 0
20 18 1 0
20 19 1 0
16 21 1 0
17 22 1 0
19 23 1 0
20 24 1 0
24 25 1 0
27 26 1 0
26 28 1 0
28 14 1 0
26 29 2 0
27 30 1 0
31 30 2 0
32 27 2 0
33 31 1 0
34 32 1 0
34 33 2 0
S SKP 8
ID Albiflorin
KNApSAcK_ID C00033623
NAME Albiflorin
CAS_RN 39011-90-0
FORMULA C23H28O11
EXACTMASS 480.163161738
AVERAGEMASS 480.46182000000005
SMILES OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1
M END
