Mol:Sennoside B
From Metabolomics.JP
(Difference between revisions)
| Line 106: | Line 106: | ||
CAS_RN 128-57-4 | CAS_RN 128-57-4 | ||
FORMULA C32H22O10 | FORMULA C32H22O10 | ||
| − | |||
| − | |||
| − | |||
EXACTMASS 566.121296924 | EXACTMASS 566.121296924 | ||
AVERAGEMASS 566.51108 | AVERAGEMASS 566.51108 | ||
SMILES c(c6)cc(c2c6OC)C(C(c54)(c(c(C(c4c(ccc5)OC)=O)3)cc(cc(O)3)C(O)=O)[H])(c(c(C2=O)1)cc(cc(O)1)C(O)=O)[H] | SMILES c(c6)cc(c2c6OC)C(C(c54)(c(c(C(c4c(ccc5)OC)=O)3)cc(cc(O)3)C(O)=O)[H])(c(c(C2=O)1)cc(cc(O)1)C(O)=O)[H] | ||
M END | M END | ||
Revision as of 14:37, 26 March 2010
Copyright: ARM project http://www.metabolome.jp/
44 49 0 0 0 0 0 0 0 0999 V2000
-2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 -0.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 0.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 1.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 1 2 0
4 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 5 1 0
8 11 1 0
11 41 2 0
41 12 1 0
12 13 2 0
13 9 1 0
7 14 1 0
10 15 2 0
6 16 1 0
13 17 1 0
7 18 1 1
14 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 2 0
23 14 1 0
22 34 1 0
34 24 2 0
24 25 1 0
25 26 2 0
26 23 1 0
19 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 20 1 0
25 36 1 0
21 31 2 0
30 32 1 0
14 33 1 1
34 35 1 0
36 37 2 0
36 38 1 0
32 39 1 0
16 40 1 0
41 42 1 0
42 43 1 0
42 44 2 0
A 39
Glc
A 40
Glc
S SKP 8
ID Sennoside B.Mol
KNApSAcK_ID
NAME Sennoside B
CAS_RN 128-57-4
FORMULA C32H22O10
EXACTMASS 566.121296924
AVERAGEMASS 566.51108
SMILES c(c6)cc(c2c6OC)C(C(c54)(c(c(C(c4c(ccc5)OC)=O)3)cc(cc(O)3)C(O)=O)[H])(c(c(C2=O)1)cc(cc(O)1)C(O)=O)[H]
M END
