Mol:COX00013
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | 2206 | + | 2206 |
| − | CDK 9/16/09,16:58 | + | CDK 9/16/09,16:58 |
| − | + | ||
| − | 26 27 0 0 0 0 0 0 0 0999 V2000 | + | 26 27 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5691 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5691 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.5201 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5201 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8479 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8479 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8956 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8956 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.7117 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7117 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.1098 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1098 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.3286 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3286 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3463 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3463 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2123 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2123 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.3494 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3494 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1630 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1630 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3571 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3571 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3571 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3571 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 6 2 0 0 0 0 | 1 6 2 0 0 0 0 | ||
2 3 1 0 0 0 0 | 2 3 1 0 0 0 0 | ||
| Line 56: | Line 56: | ||
13 25 1 0 0 0 0 | 13 25 1 0 0 0 0 | ||
14 26 1 0 0 0 0 | 14 26 1 0 0 0 0 | ||
| − | S SKP | + | S SKP 6 |
| − | NAME Antipyrine | + | NAME Antipyrine |
| + | ID COX00013 | ||
| + | FORMULA C11H12N2O | ||
| + | EXACTMASS 188.094963016 | ||
| + | AVERAGEMASS 188.22586000000004 | ||
| + | SMILES [H]C([H])([H])C(=C([H])2)N(C([H])([H])[H])N(C(=O)2)c(c([H])1)c([H])c([H])c([H])c([H])1 | ||
M END | M END | ||
Latest revision as of 20:46, 21 February 2011
2206
CDK 9/16/09,16:58
26 27 0 0 0 0 0 0 0 0999 V2000
2.0000 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5691 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5201 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7117 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1098 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3463 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3494 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
S SKP 6
NAME Antipyrine
ID COX00013
FORMULA C11H12N2O
EXACTMASS 188.094963016
AVERAGEMASS 188.22586000000004
SMILES [H]C([H])([H])C(=C([H])2)N(C([H])([H])[H])N(C(=O)2)c(c([H])1)c([H])c([H])c([H])c([H])1
M END
