Mol:FLIDQUNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 26 0 0 0 0 0 0 0 0999 V2000 | + | 23 26 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1039 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1039 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1213 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1213 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4292 -0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4292 -0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4612 -0.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4612 -0.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5693 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5693 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2837 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2837 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4612 1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4612 1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9613 2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9613 2.5152 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 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 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 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 |
| − | 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 |
| − | 12 17 1 0 0 0 0 | + | 12 17 1 0 0 0 0 |
| − | 14 18 2 0 0 0 0 | + | 14 18 2 0 0 0 0 |
| − | 13 19 2 0 0 0 0 | + | 13 19 2 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 1 22 1 0 0 0 0 | + | 1 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 22 23 | + | M SAL 2 2 22 23 |
| − | M SBL 2 1 25 | + | M SBL 2 1 25 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 25 -2.4612 1.6492 | + | M SVB 2 25 -2.4612 1.6492 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 23 | + | M SBL 1 1 23 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 23 1.5693 0.9945 | + | M SVB 1 23 1.5693 0.9945 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIDQUNS0001 | + | ID FLIDQUNS0001 |
| − | KNApSAcK_ID C00009705 | + | KNApSAcK_ID C00009705 |
| − | NAME 4-Deoxybryaquinone | + | NAME 4-Deoxybryaquinone |
| − | CAS_RN 58536-20-2 | + | CAS_RN 58536-20-2 |
| − | FORMULA C17H12O6 | + | FORMULA C17H12O6 |
| − | EXACTMASS 312.063388116 | + | EXACTMASS 312.063388116 |
| − | AVERAGEMASS 312.27358 | + | AVERAGEMASS 312.27358 |
| − | SMILES COc(c4)cc(O3)c(c4)c(o1)c(C3)c(c(OC)2)c(c(=O)c(=O)c2)1 | + | SMILES COc(c4)cc(O3)c(c4)c(o1)c(C3)c(c(OC)2)c(c(=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/
23 26 0 0 0 0 0 0 0 0999 V2000
-2.1039 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4292 -0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -0.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2837 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 2.5152 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 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 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 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
7 17 1 0 0 0 0
1 2 1 0 0 0 0
12 17 1 0 0 0 0
14 18 2 0 0 0 0
13 19 2 0 0 0 0
16 20 1 0 0 0 0
20 21 1 0 0 0 0
1 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 -2.4612 1.6492
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 1.5693 0.9945
S SKP 8
ID FLIDQUNS0001
KNApSAcK_ID C00009705
NAME 4-Deoxybryaquinone
CAS_RN 58536-20-2
FORMULA C17H12O6
EXACTMASS 312.063388116
AVERAGEMASS 312.27358
SMILES COc(c4)cc(O3)c(c4)c(o1)c(C3)c(c(OC)2)c(c(=O)c(=O)c2)1
M END
