Mol:FLIAQUNS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 25 0 0 0 0 0 0 0 0999 V2000 | + | 23 25 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1808 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1808 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1808 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1808 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6245 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6245 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0682 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0682 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0682 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0682 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6245 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6245 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5119 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5119 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0444 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0444 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0444 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0444 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5119 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5119 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6005 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6005 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6005 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6005 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1953 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1953 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7901 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7901 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7901 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7901 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1953 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1953 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5119 -0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5119 -0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6245 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6245 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7369 1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7369 1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1953 1.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1953 1.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1953 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1953 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6561 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6561 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5222 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5222 -1.4709 0.0000 C 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 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 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 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 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 16 20 2 0 0 0 0 | + | 16 20 2 0 0 0 0 |
| − | 13 21 2 0 0 0 0 | + | 13 21 2 0 0 0 0 |
| − | 14 22 1 0 0 0 0 | + | 14 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 22 23 | + | M SAL 1 2 22 23 |
| − | M SBL 1 1 24 | + | M SBL 1 1 24 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 24 2.0224 -0.6772 | + | M SVB 1 24 2.0224 -0.6772 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAQUNS0001 | + | ID FLIAQUNS0001 |
| − | KNApSAcK_ID C00009953 | + | KNApSAcK_ID C00009953 |
| − | NAME 5-Hydroxybowdichione | + | NAME 5-Hydroxybowdichione |
| − | CAS_RN 112448-38-1 | + | CAS_RN 112448-38-1 |
| − | FORMULA C16H10O7 | + | FORMULA C16H10O7 |
| − | EXACTMASS 314.042652674 | + | EXACTMASS 314.042652674 |
| − | AVERAGEMASS 314.2464 | + | AVERAGEMASS 314.2464 |
| − | SMILES COc(c3)c(=O)cc(c(=O)3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1 | + | SMILES COc(c3)c(=O)cc(c(=O)3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-2.1808 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 -0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7369 1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 1.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 -1.4709 0.0000 C 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 1 0 0 0 0
8 9 2 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 2 0 0 0 0
12 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 11 1 0 0 0 0
1 2 1 0 0 0 0
7 17 2 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
16 20 2 0 0 0 0
13 21 2 0 0 0 0
14 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 2.0224 -0.6772
S SKP 8
ID FLIAQUNS0001
KNApSAcK_ID C00009953
NAME 5-Hydroxybowdichione
CAS_RN 112448-38-1
FORMULA C16H10O7
EXACTMASS 314.042652674
AVERAGEMASS 314.2464
SMILES COc(c3)c(=O)cc(c(=O)3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
M END
