Mol:BMCCBR--o003
From Metabolomics.JP
(Difference between revisions)
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| Line 48: | Line 48: | ||
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 | + | S SKP 11 |
ID BMCCBR--o003 | ID BMCCBR--o003 | ||
| − | |||
NAME ent-Kaur-16-en-19-al | NAME ent-Kaur-16-en-19-al | ||
| + | CAS_RN 14046-84-5 | ||
FORMULA C20H30O | FORMULA C20H30O | ||
| − | EXACTMASS 286. | + | EXACTMASS 286.229665582 |
AVERAGEMASS 286.4516 | AVERAGEMASS 286.4516 | ||
SMILES O=C[C@@](C)(C4)[C@@H](C3)[C@](C)(CC4)[C@H](C2)[C@](C1)(C3)C[C@@H](C2)C(=C)1 | SMILES O=C[C@@](C)(C4)[C@@H](C3)[C@](C)(CC4)[C@H](C2)[C@](C1)(C3)C[C@@H](C2)C(=C)1 | ||
| − | |||
M END | M END | ||
Latest revision as of 12:22, 8 April 2010
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 11
ID BMCCBR--o003
NAME ent-Kaur-16-en-19-al
CAS_RN 14046-84-5
FORMULA C20H30O
EXACTMASS 286.229665582
AVERAGEMASS 286.4516
SMILES O=C[C@@](C)(C4)[C@@H](C3)[C@](C)(CC4)[C@H](C2)[C@](C1)(C3)C[C@@H](C2)C(=C)1
M END
