Mol:FL63ACNN0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 37 0 0 0 0 0 0 0 0999 V2000 | + | 33 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.8218 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8218 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8218 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8218 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2655 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2655 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2908 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2908 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2908 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2908 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2655 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2655 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8471 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8471 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4034 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4034 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4034 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4034 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8471 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8471 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9595 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9595 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5265 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5265 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0934 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0934 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0934 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0934 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5265 1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5265 1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9595 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9595 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3779 0.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3779 0.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6603 1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6603 1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2655 -1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2655 -1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9595 -0.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9595 -0.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3781 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3781 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3781 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3781 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8218 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8218 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9342 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9342 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9342 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9342 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5097 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5097 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0851 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0851 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0851 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0851 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5097 -0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5097 -0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6603 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6603 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6603 -0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6603 -0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8217 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8217 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5265 2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5265 2.2634 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 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 8 20 1 6 0 0 0 | + | 8 20 1 6 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
| − | 21 24 1 6 0 0 0 | + | 21 24 1 6 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
| − | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
| − | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
| − | 23 32 2 0 0 0 0 | + | 23 32 2 0 0 0 0 |
| − | 15 33 1 0 0 0 0 | + | 15 33 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNN0006 | + | ID FL63ACNN0006 |
| − | KNApSAcK_ID C00008965 | + | KNApSAcK_ID C00008965 |
| − | NAME Cinchonain Ic | + | NAME Cinchonain Ic |
| − | CAS_RN 85081-22-7 | + | CAS_RN 85081-22-7 |
| − | FORMULA C24H20O9 | + | FORMULA C24H20O9 |
| − | EXACTMASS 452.11073223799997 | + | EXACTMASS 452.11073223799997 |
| − | AVERAGEMASS 452.4102 | + | AVERAGEMASS 452.4102 |
| − | SMILES c(c1O)cc(C(c23)CC(=O)Oc2c(C5)c(OC(C5O)c(c4)cc(c(O)c4)O)cc3O)cc1O | + | SMILES c(c1O)cc(C(c23)CC(=O)Oc2c(C5)c(OC(C5O)c(c4)cc(c(O)c4)O)cc3O)cc1O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 37 0 0 0 0 0 0 0 0999 V2000
-0.8218 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4034 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4034 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 0.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 -0.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0851 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0851 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 -0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8217 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 2.2634 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 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 6 0 0 0
2 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 19 1 0 0 0 0
21 24 1 6 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 24 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
23 32 2 0 0 0 0
15 33 1 0 0 0 0
S SKP 8
ID FL63ACNN0006
KNApSAcK_ID C00008965
NAME Cinchonain Ic
CAS_RN 85081-22-7
FORMULA C24H20O9
EXACTMASS 452.11073223799997
AVERAGEMASS 452.4102
SMILES c(c1O)cc(C(c23)CC(=O)Oc2c(C5)c(OC(C5O)c(c4)cc(c(O)c4)O)cc3O)cc1O
M END
