Mol:COX00034
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | 5032 | + | 5032 |
| − | CDK 9/16/09,17:2 | + | CDK 9/16/09,17:2 |
| − | + | ||
| − | 27 27 0 0 0 0 0 0 0 0999 V2000 | + | 27 27 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4682 1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4682 1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 4 1 0 0 0 0 | 1 4 1 0 0 0 0 | ||
1 21 1 0 0 0 0 | 1 21 1 0 0 0 0 | ||
| Line 57: | Line 57: | ||
11 26 1 0 0 0 0 | 11 26 1 0 0 0 0 | ||
12 27 1 0 0 0 0 | 12 27 1 0 0 0 0 | ||
| − | S SKP | + | S SKP 6 |
| − | NAME Ephedrine | + | NAME Ephedrine |
| + | ID COX00034 | ||
| + | FORMULA C10H15NO | ||
| + | EXACTMASS 165.115364107 | ||
| + | AVERAGEMASS 165.23224000000002 | ||
| + | SMILES [H]OC([H])(c(c([H])1)c([H])c([H])c([H])c([H])1)C([H])(C([H])([H])[H])N([H])C([H])([H])[H] | ||
M END | M END | ||
Latest revision as of 20:46, 21 February 2011
5032
CDK 9/16/09,17:2
27 27 0 0 0 0 0 0 0 0999 V2000
2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
S SKP 6
NAME Ephedrine
ID COX00034
FORMULA C10H15NO
EXACTMASS 165.115364107
AVERAGEMASS 165.23224000000002
SMILES [H]OC([H])(c(c([H])1)c([H])c([H])c([H])c([H])1)C([H])(C([H])([H])[H])N([H])C([H])([H])[H]
M END
