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Showing structure for CHEM029614: (1R,2S,3S,4R)-p-Menthane-2,3-diol
107175 -OEChem-09042107053D 32 32 0 1 0 0 0 0 0999 V2000 -0.5964 1.5029 -1.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1684 1.5738 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 0.1068 -0.6433 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0317 1.1401 -0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7393 -0.7143 -0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4799 -1.2197 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 0.5947 0.5315 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6386 -1.7567 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 -0.1053 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -1.2772 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -1.0731 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.2280 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 0.4922 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 2.0795 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -0.5053 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.9914 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -1.0445 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.4235 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -2.6457 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 -2.0905 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -0.5437 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 -0.5736 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -2.2100 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 -1.4872 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -0.7852 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 -1.0923 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -2.1018 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 1.8139 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 1.0666 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.8308 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 2.1247 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 2.3799 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 8 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 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 12 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 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 107175 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 12 29 10 8 26 31 20 5 30 17 21 38 15 28 37 22 6 24 4 36 34 27 32 33 13 3 14 25 11 1 16 23 18 35 19 7 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 2 -0.68 31 0.4 32 0.4 4 0.28 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 9 11 12 hydrophobe 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0001A2A700000002 > <PUBCHEM_MMFF94_ENERGY> 27.1678 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.454 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 14566422833313221359 10857977 72 18335421308878648571 12138202 97 17316184844652563127 12251169 10 18271804653049335362 12423570 1 8996742362395490724 13024252 1 15430305880872581908 13839132 238 17917164822198558296 15076042 46 18272369784677156024 16945 1 18197213869840593936 18185500 45 17619909895118968039 19837323 101 12247676101659567653 20653085 51 13038626322730179050 20653091 64 17606418788841035825 21922407 69 17095248003468094326 23419403 2 15761839659465214247 2748010 2 18341618087672049535 369184 2 17846206787112063994 5084963 1 18334574620732762578 528862 383 17391357690181646581 54338 74 17967813881372193943 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 3.86 1.85 1.21 0.86 0.07 -0.26 -0.62 1.79 -0.33 -0.11 -0.04 0.21 0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 459.931 > <PUBCHEM_SHAPE_VOLUME> 141.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029614: (1R,2S,3S,4R)-p-Menthane-2,3-diol