Mol:FLIBALNP0005
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.3347 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3347 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3347 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3347 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2216 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2216 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7779 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7779 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7779 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7779 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2216 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2216 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3342 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3342 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8905 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8905 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8905 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8905 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3342 0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3342 0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4466 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4466 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4466 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4466 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0413 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0413 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6361 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6361 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6361 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6361 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0413 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0413 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3342 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3342 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8524 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8524 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2216 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2216 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2309 -1.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2309 -1.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8911 0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8911 0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4474 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4474 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4474 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4474 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8911 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8911 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4474 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4474 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9882 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9882 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5172 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5172 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0224 0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0224 0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5429 0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5429 0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2309 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2309 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5429 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5429 1.3870 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 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 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 12 18 1 0 0 0 0 | + | 12 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 14 1 0 0 0 0 | + | 20 14 1 0 0 0 0 |
| − | 21 1 1 0 0 0 0 | + | 21 1 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 2 1 0 0 0 0 | + | 24 2 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 22 26 1 0 0 0 0 | + | 22 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBALNP0005 | + | ID FLIBALNP0005 |
| − | KNApSAcK_ID C00009561 | + | KNApSAcK_ID C00009561 |
| − | NAME Lespedeol B | + | NAME Lespedeol B |
| − | CAS_RN 51581-04-5 | + | CAS_RN 51581-04-5 |
| − | FORMULA C25H26O6 | + | FORMULA C25H26O6 |
| − | EXACTMASS 422.172938564 | + | EXACTMASS 422.172938564 |
| − | AVERAGEMASS 422.47033999999996 | + | AVERAGEMASS 422.47033999999996 |
| − | SMILES C(c14)=CC(C)(Oc1cc(c3c4O)OCC(C(=O)3)c(c2)c(cc(O)c2)O)CCC=C(C)C | + | SMILES C(c14)=CC(C)(Oc1cc(c3c4O)OCC(C(=O)3)c(c2)c(cc(O)c2)O)CCC=C(C)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-0.3347 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3347 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8524 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2309 -1.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8911 0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8911 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5172 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0224 0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2309 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 1.3870 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
8 11 1 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 16 1 0 0 0 0
16 11 2 0 0 0 0
7 17 2 0 0 0 0
12 18 1 0 0 0 0
3 19 1 0 0 0 0
20 14 1 0 0 0 0
21 1 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 2 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
S SKP 8
ID FLIBALNP0005
KNApSAcK_ID C00009561
NAME Lespedeol B
CAS_RN 51581-04-5
FORMULA C25H26O6
EXACTMASS 422.172938564
AVERAGEMASS 422.47033999999996
SMILES C(c14)=CC(C)(Oc1cc(c3c4O)OCC(C(=O)3)c(c2)c(cc(O)c2)O)CCC=C(C)C
M END
