Mol:FL6D3CNS0006
From Metabolomics.JP
(Difference between revisions)
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| − | 24 26 0 0 0 0 0 0 0 0999 V2000 | + | 24 26 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0023 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0023 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0023 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0023 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4460 -0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4460 -0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8897 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8897 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8897 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8897 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4460 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4460 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3334 -0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3334 -0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2229 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2229 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2229 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2229 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3334 0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3334 0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7790 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7790 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3459 0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3459 0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9129 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9129 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9129 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9129 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3459 1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3459 1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7790 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7790 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3334 -1.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3334 -1.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4797 0.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4797 0.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4797 1.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4797 1.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4460 1.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4460 1.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3459 2.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3459 2.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6597 -0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6597 -0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8733 -1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8733 -1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8733 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8733 -2.2390 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 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 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 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 2 0 0 0 0 | + | 13 14 2 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 6 0 0 0 | + | 7 17 1 6 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 8 22 1 6 0 0 0 | + | 8 22 1 6 0 0 0 |
| − | 17 23 1 0 0 0 0 | + | 17 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL6D3CNS0006 | + | ID FL6D3CNS0006 |
| − | KNApSAcK_ID C00009014 | + | KNApSAcK_ID C00009014 |
| − | NAME Epimesquitol-4alpha-ol 4-ethyl ether | + | NAME Epimesquitol-4alpha-ol 4-ethyl ether |
| − | CAS_RN 104806-84-0 | + | CAS_RN 104806-84-0 |
| − | FORMULA C17H18O7 | + | FORMULA C17H18O7 |
| − | EXACTMASS 334.10525293 | + | EXACTMASS 334.10525293 |
| − | AVERAGEMASS 334.32061999999996 | + | AVERAGEMASS 334.32061999999996 |
| − | SMILES CCOC(C(O)2)c(c1)c(OC(c(c3)cc(O)c(O)c3)2)c(O)c(O)c1 | + | SMILES CCOC(C(O)2)c(c1)c(OC(c(c3)cc(O)c(O)c3)2)c(O)c(O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
24 26 0 0 0 0 0 0 0 0999 V2000
-2.0023 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -1.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 0.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 1.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 1.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 2.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 -0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 -1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 -2.2390 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 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 6 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
6 20 1 0 0 0 0
15 21 1 0 0 0 0
8 22 1 6 0 0 0
17 23 1 0 0 0 0
23 24 1 0 0 0 0
S SKP 8
ID FL6D3CNS0006
KNApSAcK_ID C00009014
NAME Epimesquitol-4alpha-ol 4-ethyl ether
CAS_RN 104806-84-0
FORMULA C17H18O7
EXACTMASS 334.10525293
AVERAGEMASS 334.32061999999996
SMILES CCOC(C(O)2)c(c1)c(OC(c(c3)cc(O)c(O)c3)2)c(O)c(O)c1
M END
