Mol:BMCCBR--o003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 21 24 0 0 1 0 0 0 0 0999 V2000 | + | 21 24 0 0 1 0 0 0 0 0999 V2000 |
| − | 5.1816 0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1816 0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1816 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1816 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3156 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3156 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4496 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 3.4496 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 3.4496 0.7701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.4496 0.7701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5836 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5836 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5836 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5836 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4496 -1.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.4496 -1.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 4.3156 -0.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 4.3156 -0.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 4.3156 0.2701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 4.3156 0.2701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 4.8930 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8930 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3157 -2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3157 -2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1610 -2.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 3.1610 -2.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.5836 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5836 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3156 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3156 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3751 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3751 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4496 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4496 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9496 2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9496 2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1817 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1817 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4496 3.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4496 3.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9 8 1 0 0 0 0 | + | 9 8 1 0 0 0 0 |
| − | 13 12 1 0 0 0 0 | + | 13 12 1 0 0 0 0 |
| − | 12 11 1 0 0 0 0 | + | 12 11 1 0 0 0 0 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 4 18 1 1 0 0 0 | + | 4 18 1 1 0 0 0 |
| − | 5 6 1 6 0 0 0 | + | 5 6 1 6 0 0 0 |
| − | 4 19 1 6 0 0 0 | + | 4 19 1 6 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 10 20 1 6 0 0 0 | + | 10 20 1 6 0 0 0 |
| − | 10 9 1 1 0 0 0 | + | 10 9 1 1 0 0 0 |
| − | 8 14 1 6 0 0 0 | + | 8 14 1 6 0 0 0 |
| − | 13 14 1 6 0 0 0 | + | 13 14 1 6 0 0 0 |
| − | 10 1 1 0 0 0 0 | + | 10 1 1 0 0 0 0 |
| − | 13 16 1 0 0 0 0 | + | 13 16 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 8 15 1 1 0 0 0 | + | 8 15 1 1 0 0 0 |
| − | 16 15 1 0 0 0 0 | + | 16 15 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 19 21 2 0 0 0 0 | + | 19 21 2 0 0 0 0 |
| − | S SKP 6 | + | S SKP 6 |
| − | ID BMCCBR--o003 | + | ID BMCCBR--o003 |
| − | NAME ent-Kaur-16-en-19-al | + | NAME ent-Kaur-16-en-19-al |
| − | FORMULA C20H30O | + | FORMULA C20H30O |
| − | EXACTMASS 286.2296 | + | EXACTMASS 286.2296 |
| − | AVERAGEMASS 286.4516 | + | AVERAGEMASS 286.4516 |
| − | SMILES C(C4)[C@@H]([C@](C)1[C@@H]([C@]243)CC[C@H](C3)C(C2)=C)[C@@](C=O)(CCC1)C | + | SMILES C(C4)[C@@H]([C@](C)1[C@@H]([C@]243)CC[C@H](C3)C(C2)=C)[C@@](C=O)(CCC1)C |
M END | M END | ||
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Revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
21 24 0 0 1 0 0 0 0 0999 V2000
5.1816 0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4496 0.7701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5836 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5836 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 -1.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3156 -0.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3156 0.2701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8930 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3157 -2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -2.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5836 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1817 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 3.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
9 11 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
10 5 1 0 0 0 0
4 18 1 1 0 0 0
5 6 1 6 0 0 0
4 19 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
10 20 1 6 0 0 0
10 9 1 1 0 0 0
8 14 1 6 0 0 0
13 14 1 6 0 0 0
10 1 1 0 0 0 0
13 16 1 0 0 0 0
1 2 1 0 0 0 0
8 15 1 1 0 0 0
16 15 1 0 0 0 0
16 17 2 0 0 0 0
2 3 1 0 0 0 0
19 21 2 0 0 0 0
S SKP 6
ID BMCCBR--o003
NAME ent-Kaur-16-en-19-al
FORMULA C20H30O
EXACTMASS 286.2296
AVERAGEMASS 286.4516
SMILES C(C4)[C@@H]([C@](C)1[C@@H]([C@]243)CC[C@H](C3)C(C2)=C)[C@@](C=O)(CCC1)C
M END
