Mol:FL1CRTNS0003
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 24 0 0 0 0 0 0 0 0999 V2000 | + | 23 24 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.8674 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8674 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8674 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8674 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3111 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3111 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7548 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7548 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7548 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7548 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3111 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3111 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1985 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1985 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6422 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6422 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0861 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0861 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4700 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4700 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0310 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0310 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5920 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5920 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5920 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5920 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0310 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0310 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4700 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4700 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1985 -0.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1985 -0.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0310 -1.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0310 -1.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1128 1.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1128 1.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3872 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3872 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1529 0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1529 0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8674 0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8674 0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4580 -0.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4580 -0.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3240 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3240 -1.1475 0.0000 C 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 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 11 2 0 0 0 0 | + | 10 11 2 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
| − | 11 17 1 0 0 0 0 | + | 11 17 1 0 0 0 0 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 13 20 1 0 0 0 0 | + | 13 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 12 22 1 0 0 0 0 | + | 12 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 22 23 | + | M SAL 3 2 22 23 |
| − | M SBL 3 1 23 | + | M SBL 3 1 23 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 23 1.7957 -0.3538 | + | M SVB 3 23 1.7957 -0.3538 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 20 21 | + | M SAL 2 2 20 21 |
| − | M SBL 2 1 21 | + | M SBL 2 1 21 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 21 2.1529 0.8241 | + | M SVB 2 21 2.1529 0.8241 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 18 19 | + | M SAL 1 2 18 19 |
| − | M SBL 1 1 19 | + | M SBL 1 1 19 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 19 0.1128 1.119 | + | M SVB 1 19 0.1128 1.119 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CRTNS0003 | + | ID FL1CRTNS0003 |
| − | KNApSAcK_ID C00006937 | + | KNApSAcK_ID C00006937 |
| − | NAME Tepanone | + | NAME Tepanone |
| − | CAS_RN 145039-50-6 | + | CAS_RN 145039-50-6 |
| − | FORMULA C18H18O5 | + | FORMULA C18H18O5 |
| − | EXACTMASS 314.115423686 | + | EXACTMASS 314.115423686 |
| − | AVERAGEMASS 314.33252 | + | AVERAGEMASS 314.33252 |
| − | SMILES c(c2OC)(OC)cc(c(c2O)C=CC(=O)c(c1)cccc1)OC | + | SMILES c(c2OC)(OC)cc(c(c2O)C=CC(=O)c(c1)cccc1)OC |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 24 0 0 0 0 0 0 0 0999 V2000
-2.8674 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1985 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6422 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5920 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5920 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1985 -0.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 -1.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 1.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3872 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4580 -0.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -1.1475 0.0000 C 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 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 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 10 1 0 0 0 0
7 16 2 0 0 0 0
11 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 1 0 0 0 0
12 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 22 23
M SBL 3 1 23
M SMT 3 OCH3
M SVB 3 23 1.7957 -0.3538
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 20 21
M SBL 2 1 21
M SMT 2 OCH3
M SVB 2 21 2.1529 0.8241
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 18 19
M SBL 1 1 19
M SMT 1 OCH3
M SVB 1 19 0.1128 1.119
S SKP 8
ID FL1CRTNS0003
KNApSAcK_ID C00006937
NAME Tepanone
CAS_RN 145039-50-6
FORMULA C18H18O5
EXACTMASS 314.115423686
AVERAGEMASS 314.33252
SMILES c(c2OC)(OC)cc(c(c2O)C=CC(=O)c(c1)cccc1)OC
M END
