Mol:FL1DHYNS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 25 27 0 0 0 0 0 0 0 0999 V2000 | + | 25 27 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.4959 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4959 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4959 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4959 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9419 -0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9419 -0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3879 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3879 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3879 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3879 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9419 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9419 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8342 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8342 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2817 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2817 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2696 -0.4694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.2696 -0.4694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8198 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8198 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3582 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3582 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8965 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8965 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8965 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8965 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3582 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3582 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8198 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8198 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8342 -1.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8342 -1.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4878 -0.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4878 -0.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8532 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8532 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4878 0.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4878 0.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8532 1.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8532 1.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3532 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3532 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1692 -0.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1692 -0.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5453 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5453 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3796 -0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3796 -0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6651 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6651 -1.0426 0.0000 C 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 |
| − | 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 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 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 |
| − | 12 17 1 0 0 0 0 | + | 12 17 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 13 1 0 0 0 0 | + | 19 13 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 9 22 1 0 0 0 0 | + | 9 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 3 24 1 0 0 0 0 | + | 3 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 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 24 25 | + | M SAL 3 2 24 25 |
| − | M SBL 3 1 26 | + | M SBL 3 1 26 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 26 -2.3796 -0.6301 | + | M SVB 3 26 -2.3796 -0.6301 |
| − | 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 24 | + | M SBL 2 1 24 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 24 -0.1692 -0.6285 | + | M SVB 2 24 -0.1692 -0.6285 |
| − | 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 22 | + | M SBL 1 1 22 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 22 -2.8532 1.1081 | + | M SVB 1 22 -2.8532 1.1081 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DHYNS0003 | + | ID FL1DHYNS0003 |
| − | KNApSAcK_ID C00007958 | + | KNApSAcK_ID C00007958 |
| − | NAME Dihydromilletenone methyl ether | + | NAME Dihydromilletenone methyl ether |
| − | CAS_RN 96400-40-7 | + | CAS_RN 96400-40-7 |
| − | FORMULA C19H20O6 | + | FORMULA C19H20O6 |
| − | EXACTMASS 344.125988372 | + | EXACTMASS 344.125988372 |
| − | AVERAGEMASS 344.3585 | + | AVERAGEMASS 344.3585 |
| − | SMILES c(c1C(=O)CC(c(c3)cc(c2c3)OCO2)OC)(OC)cc(OC)cc1 | + | SMILES c(c1C(=O)CC(c(c3)cc(c2c3)OCO2)OC)(OC)cc(OC)cc1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
25 27 0 0 0 0 0 0 0 0999 V2000
-2.4959 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9419 -0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9419 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2817 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 -0.4694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8198 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 -1.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 -0.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 0.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8532 1.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 -0.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3796 -0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 -1.0426 0.0000 C 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
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 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
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 13 1 0 0 0 0
1 20 1 0 0 0 0
20 21 1 0 0 0 0
9 22 1 0 0 0 0
22 23 1 0 0 0 0
3 24 1 0 0 0 0
24 25 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 24 25
M SBL 3 1 26
M SMT 3 OCH3
M SVB 3 26 -2.3796 -0.6301
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 -0.1692 -0.6285
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 -2.8532 1.1081
S SKP 8
ID FL1DHYNS0003
KNApSAcK_ID C00007958
NAME Dihydromilletenone methyl ether
CAS_RN 96400-40-7
FORMULA C19H20O6
EXACTMASS 344.125988372
AVERAGEMASS 344.3585
SMILES c(c1C(=O)CC(c(c3)cc(c2c3)OCO2)OC)(OC)cc(OC)cc1
M END
