Mol:PBX00053
From Metabolomics.JP
(Difference between revisions)
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| − | + | ||
| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
| − | + | ||
| − | 11 11 0 0 0 0 0 0 0 0999 V2000 | + | 11 11 0 0 0 0 0 0 0 0999 V2000 |
| − | 816.4853 -483.4836 0.0000 C 0 0 0 0 0 | + | 816.4853 -483.4836 0.0000 C 0 0 0 0 0 |
| − | 969.4927 -218.4670 0.0000 C 0 0 0 0 0 | + | 969.4927 -218.4670 0.0000 C 0 0 0 0 0 |
| − | 1275.5074 -218.4670 0.0000 C 0 0 0 0 0 | + | 1275.5074 -218.4670 0.0000 C 0 0 0 0 0 |
| − | 1428.5146 -483.4836 0.0000 C 0 0 0 0 0 | + | 1428.5146 -483.4836 0.0000 C 0 0 0 0 0 |
| − | 1275.5074 -748.5001 0.0000 C 0 0 0 0 0 | + | 1275.5074 -748.5001 0.0000 C 0 0 0 0 0 |
| − | 969.4927 -748.5001 0.0000 C 0 0 0 0 0 | + | 969.4927 -748.5001 0.0000 C 0 0 0 0 0 |
| − | 816.4853-1013.5165 0.0000 C 0 0 0 0 0 | + | 816.4853-1013.5165 0.0000 C 0 0 0 0 0 |
| − | 969.4926-1278.5331 0.0000 O 0 0 0 0 0 | + | 969.4926-1278.5331 0.0000 O 0 0 0 0 0 |
| − | 510.4706-1013.5166 0.0000 O 0 0 0 0 0 | + | 510.4706-1013.5166 0.0000 O 0 0 0 0 0 |
| − | 1428.5146-1013.5166 0.0000 O 0 0 0 0 0 | + | 1428.5146-1013.5166 0.0000 O 0 0 0 0 0 |
| − | 1734.5293-1013.5166 0.0000 C 0 0 0 0 0 | + | 1734.5293-1013.5166 0.0000 C 0 0 0 0 0 |
| − | 1 2 1 0 0 0 | + | 1 2 1 0 0 0 |
| − | 1 6 2 0 0 0 | + | 1 6 2 0 0 0 |
| − | 2 3 2 0 0 0 | + | 2 3 2 0 0 0 |
| − | 3 4 1 0 0 0 | + | 3 4 1 0 0 0 |
| − | 4 5 2 0 0 0 | + | 4 5 2 0 0 0 |
| − | 5 6 1 0 0 0 | + | 5 6 1 0 0 0 |
| − | 5 10 1 0 0 0 | + | 5 10 1 0 0 0 |
| − | 6 7 1 0 0 0 | + | 6 7 1 0 0 0 |
| − | 7 8 1 0 0 0 | + | 7 8 1 0 0 0 |
| − | 7 9 2 0 0 0 | + | 7 9 2 0 0 0 |
| − | 10 11 1 0 0 0 | + | 10 11 1 0 0 0 |
| − | S SKP | + | S SKP 6 |
| − | NAME o-Anisic acid | + | NAME o-Anisic acid |
| + | ID PBX00053 | ||
| + | FORMULA C8H8O3 | ||
| + | EXACTMASS 152.047344122 | ||
| + | AVERAGEMASS 152.14731999999998 | ||
| + | SMILES COc(c1)c(ccc1)C(O)=O | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 11 11 0 0 0 0 0 0 0 0999 V2000 816.4853 -483.4836 0.0000 C 0 0 0 0 0 969.4927 -218.4670 0.0000 C 0 0 0 0 0 1275.5074 -218.4670 0.0000 C 0 0 0 0 0 1428.5146 -483.4836 0.0000 C 0 0 0 0 0 1275.5074 -748.5001 0.0000 C 0 0 0 0 0 969.4927 -748.5001 0.0000 C 0 0 0 0 0 816.4853-1013.5165 0.0000 C 0 0 0 0 0 969.4926-1278.5331 0.0000 O 0 0 0 0 0 510.4706-1013.5166 0.0000 O 0 0 0 0 0 1428.5146-1013.5166 0.0000 O 0 0 0 0 0 1734.5293-1013.5166 0.0000 C 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 S SKP 6 NAME o-Anisic acid ID PBX00053 FORMULA C8H8O3 EXACTMASS 152.047344122 AVERAGEMASS 152.14731999999998 SMILES COc(c1)c(ccc1)C(O)=O M END
