Mol:COX00001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | 2151 | + | 2151 |
| − | CDK 9/16/09,16:56 | + | CDK 9/16/09,16:56 |
| − | + | ||
| − | 28 29 0 0 0 0 0 0 0 0999 V2000 | + | 28 29 0 0 0 0 0 0 0 0999 V2000 |
| − | 5.5201 0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5201 0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9511 0.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9511 0.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7601 0.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7601 0.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8479 2.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8479 2.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2601 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2601 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2601 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2601 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5691 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5691 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7601 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7601 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6723 2.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6723 2.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6261 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6261 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8940 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8940 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6261 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6261 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8940 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8940 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7601 -2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7601 -2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8084 0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8084 0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4103 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4103 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1916 -0.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1916 -0.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1707 2.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1707 2.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3079 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3079 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1739 2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1739 2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1630 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1630 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3571 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3571 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4645 2.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4645 2.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5957 2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5957 2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1630 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1630 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3571 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3571 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7601 -3.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7601 -3.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 7 2 0 0 0 0 | 1 7 2 0 0 0 0 | ||
2 3 1 0 0 0 0 | 2 3 1 0 0 0 0 | ||
| Line 60: | Line 60: | ||
14 27 1 0 0 0 0 | 14 27 1 0 0 0 0 | ||
15 28 1 0 0 0 0 | 15 28 1 0 0 0 0 | ||
| − | S SKP | + | S SKP 6 |
| − | NAME 4_Aminoantipyrine | + | NAME 4_Aminoantipyrine |
| + | ID COX00001 | ||
| + | FORMULA C11H13N3O | ||
| + | EXACTMASS 203.105862053 | ||
| + | AVERAGEMASS 203.24054 | ||
| + | SMILES [H]N([H])C(C(=O)1)=C(C([H])([H])[H])N(C([H])([H])[H])N1c(c([H])2)c([H])c([H])c([H])c([H])2 | ||
M END | M END | ||
Latest revision as of 20:46, 21 February 2011
2151
CDK 9/16/09,16:56
28 29 0 0 0 0 0 0 0 0999 V2000
5.5201 0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 0.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 0.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 2.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2601 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5691 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 2.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 -0.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 2.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 2.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -3.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
S SKP 6
NAME 4_Aminoantipyrine
ID COX00001
FORMULA C11H13N3O
EXACTMASS 203.105862053
AVERAGEMASS 203.24054
SMILES [H]N([H])C(C(=O)1)=C(C([H])([H])[H])N(C([H])([H])[H])N1c(c([H])2)c([H])c([H])c([H])c([H])2
M END
