Mol:FL5FEANS0016
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 |
| − | -1.8838 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8838 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8838 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8838 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7712 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7712 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7712 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7712 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3414 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3414 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3414 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3414 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8975 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8975 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4645 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4645 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0315 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0315 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0315 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0315 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4645 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4645 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8975 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8975 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8975 -0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8975 -0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5983 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5983 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5983 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5983 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5902 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5902 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2410 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2410 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7409 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7409 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 -1.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 -1.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3275 -2.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3275 -2.8468 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 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 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 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 |
| − | 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 -1.7639 -1.0073 | + | M SVB 3 26 -1.7639 -1.0073 |
| − | 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 -2.241 0.7355 | + | M SVB 2 24 -2.241 0.7355 |
| − | 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 -2.5983 -0.4342 | + | M SVB 1 22 -2.5983 -0.4342 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEANS0016 | + | ID FL5FEANS0016 |
| − | KNApSAcK_ID C00004605 | + | KNApSAcK_ID C00004605 |
| − | NAME Candidol | + | NAME Candidol |
| − | CAS_RN 35286-55-6 | + | CAS_RN 35286-55-6 |
| − | FORMULA C18H16O7 | + | FORMULA C18H16O7 |
| − | EXACTMASS 344.089602866 | + | EXACTMASS 344.089602866 |
| − | AVERAGEMASS 344.31543999999997 | + | AVERAGEMASS 344.31543999999997 |
| − | SMILES c(c1OC)c(O2)c(C(C(=C2c(c3)ccc(O)c3)O)=O)c(c1OC)OC | + | SMILES c(c1OC)c(O2)c(C(C(=C2c(c3)ccc(O)c3)O)=O)c(c1OC)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/
25 27 0 0 0 0 0 0 0 0999 V2000
-1.8838 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 -1.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 -2.8468 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 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
8 18 1 0 0 0 0
15 19 1 0 0 0 0
2 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
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 -1.7639 -1.0073
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 -2.241 0.7355
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 -2.5983 -0.4342
S SKP 8
ID FL5FEANS0016
KNApSAcK_ID C00004605
NAME Candidol
CAS_RN 35286-55-6
FORMULA C18H16O7
EXACTMASS 344.089602866
AVERAGEMASS 344.31543999999997
SMILES c(c1OC)c(O2)c(C(C(=C2c(c3)ccc(O)c3)O)=O)c(c1OC)OC
M END
