Mol:FLIABCNP0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 32 0 0 0 0 0 0 0 0999 V2000 | + | 28 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4083 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4083 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4083 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4083 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8520 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8520 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2957 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2957 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2957 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2957 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8520 1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8520 1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2606 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2606 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8169 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8169 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8169 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8169 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2606 1.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2606 1.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3730 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3730 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3730 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3730 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9678 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9678 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5626 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5626 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5626 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5626 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9678 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9678 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2606 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2606 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9644 1.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9644 1.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9646 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9646 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5209 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5209 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5209 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5209 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5209 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5209 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0730 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0730 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1106 -1.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1106 -1.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7936 -1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7936 -1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0730 -1.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0730 -1.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2884 -0.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2884 -0.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5739 -0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5739 -0.5289 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 |
| − | 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 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 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 19 2 1 0 0 0 0 | + | 19 2 1 0 0 0 0 |
| − | 18 20 1 0 0 0 0 | + | 18 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 19 2 0 0 0 0 | + | 21 19 2 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 13 24 1 0 0 0 0 | + | 13 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 14 1 0 0 0 0 | + | 26 14 1 0 0 0 0 |
| − | 3 27 1 0 0 0 0 | + | 3 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 31 -6.0893 4.9103 | + | M SBV 1 31 -6.0893 4.9103 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIABCNP0001 | + | ID FLIABCNP0001 |
| − | KNApSAcK_ID C00009508 | + | KNApSAcK_ID C00009508 |
| − | NAME Robustone methyl ether | + | NAME Robustone methyl ether |
| − | CAS_RN 22044-57-1 | + | CAS_RN 22044-57-1 |
| − | FORMULA C22H18O6 | + | FORMULA C22H18O6 |
| − | EXACTMASS 378.110338308 | + | EXACTMASS 378.110338308 |
| − | AVERAGEMASS 378.37472 | + | AVERAGEMASS 378.37472 |
| − | SMILES c(O5)(c4OC5)cc(cc4)C(=C1)C(c(c2OC)c(cc(O3)c(C=CC3(C)C)2)O1)=O | + | SMILES c(O5)(c4OC5)cc(cc4)C(=C1)C(c(c2OC)c(cc(O3)c(C=CC3(C)C)2)O1)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 32 0 0 0 0 0 0 0 0999 V2000
-1.4083 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4083 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 1.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3730 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3730 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 1.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1106 -1.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 -1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -1.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2884 -0.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 -0.5289 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
8 11 1 0 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 2 0 0 0 0
1 18 1 0 0 0 0
19 2 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 19 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
13 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 14 1 0 0 0 0
3 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 31
M SMT 1 OCH3
M SBV 1 31 -6.0893 4.9103
S SKP 8
ID FLIABCNP0001
KNApSAcK_ID C00009508
NAME Robustone methyl ether
CAS_RN 22044-57-1
FORMULA C22H18O6
EXACTMASS 378.110338308
AVERAGEMASS 378.37472
SMILES c(O5)(c4OC5)cc(cc4)C(=C1)C(c(c2OC)c(cc(O3)c(C=CC3(C)C)2)O1)=O
M END
