Mol:PBX00068
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
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| − | 16 17 0 0 0 0 0 0 0 0999 V2000 | + | 16 17 0 0 0 0 0 0 0 0999 V2000 |
| − | 3.4497 -4.2038 0.0000 C 0 0 0 0 0 | + | 3.4497 -4.2038 0.0000 C 0 0 0 0 0 |
| − | 3.4497 -5.5355 0.0000 C 0 0 0 0 0 | + | 3.4497 -5.5355 0.0000 C 0 0 0 0 0 |
| − | 2.3105 -3.5620 0.0000 C 0 0 0 0 0 | + | 2.3105 -3.5620 0.0000 C 0 0 0 0 0 |
| − | 2.3105 -6.2254 0.0000 C 0 0 0 0 0 | + | 2.3105 -6.2254 0.0000 C 0 0 0 0 0 |
| − | 1.1552 -4.2359 0.0000 C 0 0 0 0 0 | + | 1.1552 -4.2359 0.0000 C 0 0 0 0 0 |
| − | 1.1552 -5.5676 0.0000 C 0 0 0 0 0 | + | 1.1552 -5.5676 0.0000 C 0 0 0 0 0 |
| − | 4.7172 -3.8026 0.0000 C 0 0 0 0 0 | + | 4.7172 -3.8026 0.0000 C 0 0 0 0 0 |
| − | 5.5034 -4.8777 0.0000 C 0 0 0 0 0 | + | 5.5034 -4.8777 0.0000 C 0 0 0 0 0 |
| − | 4.7172 -5.9527 0.0000 N 0 0 0 0 0 | + | 4.7172 -5.9527 0.0000 N 0 0 0 0 0 |
| − | 0.0000 -3.5620 0.0000 O 0 0 0 0 0 | + | 0.0000 -3.5620 0.0000 O 0 0 0 0 0 |
| − | 5.1504 -2.5511 0.0000 C 0 0 0 0 0 | + | 5.1504 -2.5511 0.0000 C 0 0 0 0 0 |
| − | 6.4501 -2.2784 0.0000 C 0 0 0 0 0 | + | 6.4501 -2.2784 0.0000 C 0 0 0 0 0 |
| − | 6.8672 -1.0108 0.0000 C 0 0 0 0 0 | + | 6.8672 -1.0108 0.0000 C 0 0 0 0 0 |
| − | 7.3486 -3.2411 0.0000 N 0 0 0 0 0 | + | 7.3486 -3.2411 0.0000 N 0 0 0 0 0 |
| − | 5.9687 0.0000 0.0000 O 0 0 0 0 0 | + | 5.9687 0.0000 0.0000 O 0 0 0 0 0 |
| − | 8.1508 -0.7060 0.0000 O 0 0 0 0 0 | + | 8.1508 -0.7060 0.0000 O 0 0 0 0 0 |
| − | 1 2 1 0 0 0 | + | 1 2 1 0 0 0 |
| − | 1 3 2 0 0 0 | + | 1 3 2 0 0 0 |
| − | 1 7 1 0 0 0 | + | 1 7 1 0 0 0 |
| − | 2 4 2 0 0 0 | + | 2 4 2 0 0 0 |
| − | 2 9 1 0 0 0 | + | 2 9 1 0 0 0 |
| − | 3 5 1 0 0 0 | + | 3 5 1 0 0 0 |
| − | 4 6 1 0 0 0 | + | 4 6 1 0 0 0 |
| − | 5 6 2 0 0 0 | + | 5 6 2 0 0 0 |
| − | 5 10 1 0 0 0 | + | 5 10 1 0 0 0 |
| − | 7 8 2 0 0 0 | + | 7 8 2 0 0 0 |
| − | 7 11 1 0 0 0 | + | 7 11 1 0 0 0 |
| − | 8 9 1 0 0 0 | + | 8 9 1 0 0 0 |
| − | 11 12 1 0 0 0 | + | 11 12 1 0 0 0 |
| − | 12 13 1 0 0 0 | + | 12 13 1 0 0 0 |
| − | 12 14 1 0 0 0 | + | 12 14 1 0 0 0 |
| − | 13 15 2 0 0 0 | + | 13 15 2 0 0 0 |
| − | 13 16 1 0 0 0 | + | 13 16 1 0 0 0 |
| − | S SKP | + | S SKP 6 |
| − | NAME 5-Hydroxytryptophan | + | NAME 5-Hydroxytryptophan |
| + | ID PBX00068 | ||
| + | FORMULA C11H12N2O3 | ||
| + | EXACTMASS 220.08479226 | ||
| + | AVERAGEMASS 220.22466000000003 | ||
| + | SMILES OC(=O)C(N)Cc(c1)c(c2)c(ccc(O)2)n1 | ||
M END | M END | ||
Latest revision as of 20:49, 21 February 2011
OpenBabel10130914012D
16 17 0 0 0 0 0 0 0 0999 V2000
3.4497 -4.2038 0.0000 C 0 0 0 0 0
3.4497 -5.5355 0.0000 C 0 0 0 0 0
2.3105 -3.5620 0.0000 C 0 0 0 0 0
2.3105 -6.2254 0.0000 C 0 0 0 0 0
1.1552 -4.2359 0.0000 C 0 0 0 0 0
1.1552 -5.5676 0.0000 C 0 0 0 0 0
4.7172 -3.8026 0.0000 C 0 0 0 0 0
5.5034 -4.8777 0.0000 C 0 0 0 0 0
4.7172 -5.9527 0.0000 N 0 0 0 0 0
0.0000 -3.5620 0.0000 O 0 0 0 0 0
5.1504 -2.5511 0.0000 C 0 0 0 0 0
6.4501 -2.2784 0.0000 C 0 0 0 0 0
6.8672 -1.0108 0.0000 C 0 0 0 0 0
7.3486 -3.2411 0.0000 N 0 0 0 0 0
5.9687 0.0000 0.0000 O 0 0 0 0 0
8.1508 -0.7060 0.0000 O 0 0 0 0 0
1 2 1 0 0 0
1 3 2 0 0 0
1 7 1 0 0 0
2 4 2 0 0 0
2 9 1 0 0 0
3 5 1 0 0 0
4 6 1 0 0 0
5 6 2 0 0 0
5 10 1 0 0 0
7 8 2 0 0 0
7 11 1 0 0 0
8 9 1 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
12 14 1 0 0 0
13 15 2 0 0 0
13 16 1 0 0 0
S SKP 6
NAME 5-Hydroxytryptophan
ID PBX00068
FORMULA C11H12N2O3
EXACTMASS 220.08479226
AVERAGEMASS 220.22466000000003
SMILES OC(=O)C(N)Cc(c1)c(c2)c(ccc(O)2)n1
M END
