Mol:BMCCBR--q004
From Metabolomics.JP
(Difference between revisions)
| (5 intermediate revisions by one user not shown) | |||
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | S SKP | + | S SKP 8 |
| − | ID BMCCBR--q004 | + | ID BMCCBR--q004 |
| − | NAME | + | NAME Kaur-16-en-19-ol |
| − | FORMULA C20H32O | + | CAS_RN 2300-11-0 |
| − | EXACTMASS 288.2453 | + | FORMULA C20H32O |
| − | AVERAGEMASS 288.4674 | + | EXACTMASS 288.2453 |
| − | SMILES C(C4)[C@@H]([C@](C) | + | AVERAGEMASS 288.4674 |
| + | SMILES OC[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 15:49, 11 June 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 1 0 0 0 0
S SKP 8
ID BMCCBR--q004
NAME Kaur-16-en-19-ol
CAS_RN 2300-11-0
FORMULA C20H32O
EXACTMASS 288.2453
AVERAGEMASS 288.4674
SMILES OC[C@@](C)(C4)[C@@H](C3)[C@](C)(CC4)[C@H](C2)[C@](C1)(C3)C[C@@H](C2)C(=C)1
M END
