Mol:FL1BACNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 24 0 0 0 0 0 0 0 0999 V2000 | + | 22 24 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.0145 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0145 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0145 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0145 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5337 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5337 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0529 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0529 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0529 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0529 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5337 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5337 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4443 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4443 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0919 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0919 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4443 0.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4443 0.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5721 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5721 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3282 -0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3282 -0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3733 0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3733 0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2249 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2249 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8257 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8257 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1169 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1169 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6993 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6993 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9905 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9905 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6993 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6993 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1169 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1169 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5721 -0.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5721 -0.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9901 -1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9901 -1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5337 -0.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5337 -0.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 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 2 1 0 0 0 0 | + | 9 2 1 0 0 0 0 |
| − | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 8 12 1 0 0 0 0 | + | 8 12 1 0 0 0 0 |
| − | 8 13 1 0 0 0 0 | + | 8 13 1 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 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 17 20 1 0 0 0 0 | + | 17 20 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 6 22 1 0 0 0 0 | + | 6 22 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1BACNS0001 | + | ID FL1BACNS0001 |
| − | KNApSAcK_ID C00008070 | + | KNApSAcK_ID C00008070 |
| − | NAME Alphitonin | + | NAME Alphitonin |
| − | CAS_RN 493-36-7 | + | CAS_RN 493-36-7 |
| − | FORMULA C15H12O7 | + | FORMULA C15H12O7 |
| − | EXACTMASS 304.058302738 | + | EXACTMASS 304.058302738 |
| − | AVERAGEMASS 304.25158 | + | AVERAGEMASS 304.25158 |
| − | SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)(Cc(c2)cc(O)c(O)c2)1 | + | SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)(Cc(c2)cc(O)c(O)c2)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-1.0145 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 0.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2249 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 -0.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 -1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -0.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 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 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
17 20 1 0 0 0 0
16 21 1 0 0 0 0
6 22 1 0 0 0 0
S SKP 8
ID FL1BACNS0001
KNApSAcK_ID C00008070
NAME Alphitonin
CAS_RN 493-36-7
FORMULA C15H12O7
EXACTMASS 304.058302738
AVERAGEMASS 304.25158
SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)(Cc(c2)cc(O)c(O)c2)1
M END
