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Showing structure for CHEM004285: tert-Amyl acetate
12238 -OEChem-10091907353D 23 22 0 0 0 0 0 0 0999 V2000 -0.3814 -0.1958 -0.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 0.0568 1.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -0.4862 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 0.7351 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -1.7300 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -0.7843 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 2.0036 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 0.0570 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 0.3438 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 0.9818 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.4891 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -2.1870 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -1.5289 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -2.4834 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -0.9170 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -1.7005 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 0.0039 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 2.8360 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 2.2806 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 1.8980 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 -0.5237 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.2258 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 0.5448 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12238 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 4 8 3 1 7 9 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 3 0.28 8 0.66 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 7 hydrophobe 3 3 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 00002FCE00000002 > <PUBCHEM_MMFF94_ENERGY> 20.1819 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 14798784013054611514 12932741 1 18261398866371813495 12932764 1 18262231132623973175 137420 1 16680395428594044082 14128692 85 16415206641525827662 20653091 64 18272086071859064227 21028194 46 18053095413416367384 21040471 1 18116147955624790236 23552423 10 17560799905507759615 24536 1 17704347758384181991 29004967 10 18199202701887118070 5084963 1 18270110365491371136 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 2.89 1.61 1.15 1.81 0.3 -0.01 0.54 0.73 -1.07 -0.22 0 -0.17 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 324.51 > <PUBCHEM_SHAPE_VOLUME> 109.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004285: tert-Amyl acetate