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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004591: (+/-)-1-ACETOXY-1-ETHOXYETHANE
97895 -OEChem-09042104203D 21 20 0 1 0 0 0 0 0999 V2000 -1.6236 -0.5216 0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 0.4105 0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -0.5546 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 -0.7027 -0.2116 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2050 0.6339 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -1.9620 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 0.7550 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 0.3519 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 1.5895 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -0.8138 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 1.5317 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 0.5460 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -2.3276 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 -1.7868 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -2.7731 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 1.6349 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -0.1355 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 0.8328 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 1.6533 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 2.4710 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 1.5449 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 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 M END > <PUBCHEM_COMPOUND_CID> 97895 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 12 2 5 6 9 8 14 18 4 13 16 3 24 15 20 10 23 7 11 19 21 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.56 2 -0.43 3 -0.57 4 0.56 5 0.28 8 0.66 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00017E6700000001 > <PUBCHEM_MMFF94_ENERGY> 11.0594 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17240493502709415781 12932764 1 18260825960784394455 14325111 11 18411418436130994237 14390081 3 18411133632655024853 170605 34 18341892983107009159 20653085 51 18201165420215412873 21028194 46 18260268533969044053 21040471 1 18262237828050894798 23235685 24 18260265244034722885 > <PUBCHEM_SHAPE_MULTIPOLES> 167.61 4.86 1.63 0.71 2.78 0.48 -0.01 -2.55 -0.09 -0.61 0.3 -0.11 0.03 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 305.543 > <PUBCHEM_SHAPE_VOLUME> 106.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004591: (+/-)-1-ACETOXY-1-ETHOXYETHANE