Mol:PR100694
From Metabolomics.JP
(Difference between revisions)
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| − | + | ||
| − | ACD/Labs08070914412D | + | ACD/Labs08070914412D |
| − | + | ||
| − | 10 10 0 0 0 0 0 0 0 0 1 V2000 | + | 10 10 0 0 0 0 0 0 0 0 1 V2000 |
| − | 18.5411 -5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.5411 -5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.6646 -4.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.6646 -4.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.5411 -6.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.5411 -6.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.2880 -5.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.2880 -5.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.7521 -4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.7521 -4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.4115 -7.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4115 -7.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.2880 -6.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.2880 -6.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.9237 -4.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.9237 -4.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.0594 -5.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.0594 -5.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.9057 -3.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.9057 -3.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 1 3 2 0 0 0 0 | + | 1 3 2 0 0 0 0 |
| − | 1 4 1 0 0 0 0 | + | 1 4 1 0 0 0 0 |
| − | 2 5 2 0 0 0 0 | + | 2 5 2 0 0 0 0 |
| − | 3 6 1 0 0 0 0 | + | 3 6 1 0 0 0 0 |
| − | 4 7 2 0 0 0 0 | + | 4 7 2 0 0 0 0 |
| − | 5 8 1 0 0 0 0 | + | 5 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 8 10 2 0 0 0 0 | + | 8 10 2 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | S SKP | + | S SKP 7 |
| − | CAS_RN 104-98-3 | + | CAS_RN 104-98-3 |
| − | NAME urocanic acid | + | NAME urocanic acid |
| + | ID PR100694 | ||
| + | FORMULA C6H6N2O2 | ||
| + | EXACTMASS 138.042927446 | ||
| + | AVERAGEMASS 138.12412 | ||
| + | SMILES OC(=O)C=Cc(c1)ncn1 | ||
M END | M END | ||
Latest revision as of 10:29, 23 December 2009
ACD/Labs08070914412D 10 10 0 0 0 0 0 0 0 0 1 V2000 18.5411 -5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6646 -4.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5411 -6.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2880 -5.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7521 -4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4115 -7.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2880 -6.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9237 -4.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0594 -5.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9057 -3.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 7 1 0 0 0 0 S SKP 7 CAS_RN 104-98-3 NAME urocanic acid ID PR100694 FORMULA C6H6N2O2 EXACTMASS 138.042927446 AVERAGEMASS 138.12412 SMILES OC(=O)C=Cc(c1)ncn1 M END
