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Showing structure for CHEM005626: (+/-)-ETHYL 2-HYDROXY-2-METHYLBUTYRATE
101536 -OEChem-09042104273D 24 23 0 1 0 0 0 0 0999 V2000 -2.1656 0.8444 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 0.0041 0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 0.6184 -1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 0.3729 0.3125 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4883 -1.0469 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 1.3833 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 0.3538 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -2.0366 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -0.0470 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -0.4464 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -1.4452 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -0.9959 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 2.3659 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 1.0644 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 1.5251 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -3.0134 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -2.1737 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -1.7068 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 1.7637 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 -0.7834 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 0.9392 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -0.4956 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 0.2711 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.4230 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 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 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101536 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 72 46 80 76 22 51 15 66 11 65 77 56 47 7 79 81 61 73 36 44 70 3 74 25 84 6 19 21 28 54 49 23 68 31 40 83 12 64 38 9 86 67 45 37 17 52 60 57 43 59 16 55 20 32 69 10 48 42 30 18 34 1 26 35 85 75 71 50 4 62 63 14 29 39 2 58 27 5 41 24 78 53 82 33 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 19 0.4 2 -0.43 3 -0.57 4 0.34 7 0.66 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 3 acceptor 1 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00018CA000000008 > <PUBCHEM_MMFF94_ENERGY> 8.484 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.306 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17560807692135741386 12932764 1 18040445377920570668 13024252 1 14562532838478337877 137420 1 12657038235435460075 14128692 85 18044944712065297470 14577589 140 17967814890647414482 20653085 51 15141230087875190039 23211744 41 17128474016346202089 23402539 116 18060128800695144885 23552449 11 17268923776600634923 3248919 1 18201442446022736324 369184 2 18342174453609463048 > <PUBCHEM_SHAPE_MULTIPOLES> 188.19 3.96 1.51 1.24 4.3 0.39 0.25 0.95 -0.78 -1.3 -0.36 -0.07 -0.25 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 351.533 > <PUBCHEM_SHAPE_VOLUME> 118.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005626: (+/-)-ETHYL 2-HYDROXY-2-METHYLBUTYRATE