Mol:Sennoside A
From Metabolomics.JP
(Difference between revisions)
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| + | Sennoside_A.mol | ||
| + | ChemDraw01061217142D | ||
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64 71 0 0 0 0 0 0 0 0999 V2000 | 64 71 0 0 0 0 0 0 0 0999 V2000 | ||
-1.4472 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | -1.4472 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| Line 140: | Line 140: | ||
S SKP 5 | S SKP 5 | ||
ID Sennoside A | ID Sennoside A | ||
| − | FORMULA | + | FORMULA C42H38O20 |
| − | EXACTMASS | + | EXACTMASS 862.195643656 |
| − | AVERAGEMASS | + | AVERAGEMASS 862.73912 |
| − | SMILES | + | SMILES OC(=O)c(c8)cc(c(c38)C(c(c(C([H])(C([H])(c67)c(c(C(c(c(cc(c7)C(O)=O)O)6)=O)4)cccc4OC(C(O)5)OC(CO)C(C5O)O)3)2)c(ccc2)OC(C(O)1)OC(CO)C(C1O)O)=O)O |
M END | M END | ||
Revision as of 17:16, 6 January 2012
Sennoside_A.mol
ChemDraw01061217142D
64 71 0 0 0 0 0 0 0 0999 V2000
-1.4472 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0182 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4107 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4107 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3350 -0.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1252 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5541 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2686 -1.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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 38 2 0
38 12 1 0
12 13 2 0
13 9 1 0
7 14 1 0
10 15 2 0
13 16 1 0
7 17 1 1
14 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
22 14 1 0
21 33 1 0
33 23 2 0
23 24 1 0
24 25 2 0
25 22 1 0
18 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 19 1 0
24 35 1 0
20 30 2 0
29 31 1 0
14 32 1 6
33 34 1 0
35 36 2 0
35 37 1 0
38 39 1 0
39 40 1 0
39 41 2 0
42 43 1 1
43 44 1 1
45 44 1 1
45 46 1 0
46 47 1 0
47 42 1 0
47 48 1 0
48 49 1 0
42 50 1 0
43 51 1 0
45 52 1 0
44 53 1 0
52 6 1 0
54 55 1 1
55 56 1 1
57 56 1 1
57 58 1 0
58 59 1 0
59 54 1 0
59 60 1 0
60 61 1 0
54 62 1 0
55 63 1 0
56 64 1 0
31 57 1 0
S SKP 5
ID Sennoside A
FORMULA C42H38O20
EXACTMASS 862.195643656
AVERAGEMASS 862.73912
SMILES OC(=O)c(c8)cc(c(c38)C(c(c(C([H])(C([H])(c67)c(c(C(c(c(cc(c7)C(O)=O)O)6)=O)4)cccc4OC(C(O)5)OC(CO)C(C5O)O)3)2)c(ccc2)OC(C(O)1)OC(CO)C(C1O)O)=O)O
M END
