Mol:FLIE1LNS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 21 24 0 0 0 0 0 0 0 0999 V2000 | + | 21 24 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0044 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0044 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0044 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0044 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4481 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4481 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8918 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8918 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8918 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8918 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4481 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4481 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3355 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3355 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2208 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2208 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2208 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2208 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3355 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3355 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7769 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7769 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7769 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7769 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3717 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3717 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9665 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9665 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9665 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9665 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3717 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3717 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3296 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3296 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5607 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5607 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5607 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5607 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7769 1.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7769 1.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3717 0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3717 0.9023 0.0000 O 0 0 0 0 0 0 0 0 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 2 0 0 0 0 | + | 7 8 2 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 7 17 1 0 0 0 0 | + | 7 17 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 12 17 1 0 0 0 0 | + | 12 17 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 9 20 2 0 0 0 0 | + | 9 20 2 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIE1LNS0001 | + | ID FLIE1LNS0001 |
| − | KNApSAcK_ID C00009758 | + | KNApSAcK_ID C00009758 |
| − | NAME Repensol3,7,9-Trihydroxycoumestan;7,10,12-Trihydroxycoumestan | + | NAME Repensol3,7,9-Trihydroxycoumestan;7,10,12-Trihydroxycoumestan |
| − | CAS_RN 33280-69-2 | + | CAS_RN 33280-69-2 |
| − | FORMULA C15H8O6 | + | FORMULA C15H8O6 |
| − | EXACTMASS 284.032087988 | + | EXACTMASS 284.032087988 |
| − | AVERAGEMASS 284.22042 | + | AVERAGEMASS 284.22042 |
| − | SMILES Oc(c4)cc(O3)c(c4)c(o1)c(C(=O)3)c(c(O)2)c(cc(O)c2)1 | + | SMILES Oc(c4)cc(O3)c(c4)c(o1)c(C(=O)3)c(c(O)2)c(cc(O)c2)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
21 24 0 0 0 0 0 0 0 0999 V2000
-2.0044 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 1.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 0.9023 0.0000 O 0 0 0 0 0 0 0 0 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 2 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
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 11 2 0 0 0 0
7 17 1 0 0 0 0
1 2 1 0 0 0 0
18 1 1 0 0 0 0
12 17 1 0 0 0 0
14 19 1 0 0 0 0
9 20 2 0 0 0 0
16 21 1 0 0 0 0
S SKP 8
ID FLIE1LNS0001
KNApSAcK_ID C00009758
NAME Repensol3,7,9-Trihydroxycoumestan;7,10,12-Trihydroxycoumestan
CAS_RN 33280-69-2
FORMULA C15H8O6
EXACTMASS 284.032087988
AVERAGEMASS 284.22042
SMILES Oc(c4)cc(O3)c(c4)c(o1)c(C(=O)3)c(c(O)2)c(cc(O)c2)1
M END
