Mol:FL63ACNN0005
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -1.6761 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6761 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6761 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6761 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1198 -1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1198 -1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5635 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5635 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5635 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5635 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1198 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1198 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0072 -1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0072 -1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5491 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5491 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5491 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5491 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0072 -0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0072 -0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1052 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1052 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6722 -0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6722 -0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2391 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2391 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2391 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2391 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6722 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6722 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1052 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1052 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2322 -0.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2322 -0.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8059 0.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8059 0.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1198 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1198 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6812 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6812 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2425 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2425 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8059 0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8059 0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1198 -2.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1198 -2.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1052 -1.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1052 -1.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8059 -0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8059 -0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5590 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5590 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0038 0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0038 0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5666 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5666 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5666 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5666 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0038 1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0038 1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5590 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5590 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1286 1.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1286 1.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0038 2.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0038 2.2613 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 |
| − | 6 19 1 0 0 0 0 | + | 6 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 17 1 0 0 0 0 | + | 21 17 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 3 23 1 0 0 0 0 | + | 3 23 1 0 0 0 0 |
| − | 8 24 1 6 0 0 0 | + | 8 24 1 6 0 0 0 |
| − | 13 25 1 0 0 0 0 | + | 13 25 1 0 0 0 0 |
| − | 19 26 1 6 0 0 0 | + | 19 26 1 6 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 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 31 26 1 0 0 0 0 | + | 31 26 1 0 0 0 0 |
| − | 29 32 1 0 0 0 0 | + | 29 32 1 0 0 0 0 |
| − | 30 33 1 0 0 0 0 | + | 30 33 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNN0005 | + | ID FL63ACNN0005 |
| − | KNApSAcK_ID C00008964 | + | KNApSAcK_ID C00008964 |
| − | NAME Cinchonain Ib | + | NAME Cinchonain Ib |
| − | CAS_RN 85022-69-1 | + | CAS_RN 85022-69-1 |
| − | FORMULA C24H20O9 | + | FORMULA C24H20O9 |
| − | EXACTMASS 452.11073223799997 | + | EXACTMASS 452.11073223799997 |
| − | AVERAGEMASS 452.4102 | + | AVERAGEMASS 452.4102 |
| − | SMILES c(c35)(CC(C(O5)c(c4)cc(c(O)c4)O)O)c(O)cc(c13)OC(=O)CC(c(c2)ccc(c2O)O)1 | + | SMILES c(c35)(CC(C(O5)c(c4)cc(c(O)c4)O)O)c(O)cc(c13)OC(=O)CC(c(c2)ccc(c2O)O)1 |
M END | M END | ||
| − | |||
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
-1.6761 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 -1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 -0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 -0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 -0.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 0.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8059 0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -2.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 -1.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 -0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5590 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5666 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5666 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5590 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1286 1.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 2.2613 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
6 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 17 1 0 0 0 0
21 22 2 0 0 0 0
3 23 1 0 0 0 0
8 24 1 6 0 0 0
13 25 1 0 0 0 0
19 26 1 6 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 30 1 0 0 0 0
30 31 2 0 0 0 0
31 26 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
S SKP 8
ID FL63ACNN0005
KNApSAcK_ID C00008964
NAME Cinchonain Ib
CAS_RN 85022-69-1
FORMULA C24H20O9
EXACTMASS 452.11073223799997
AVERAGEMASS 452.4102
SMILES c(c35)(CC(C(O5)c(c4)cc(c(O)c4)O)O)c(O)cc(c13)OC(=O)CC(c(c2)ccc(c2O)O)1
M END
