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Showing structure for CHEM045496: (1R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ethanol
1272250 -OEChem-10101916283D 30 31 0 1 0 0 0 0 0999 V2000 3.0504 -0.5763 0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 -0.7762 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 0.6723 0.3701 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4557 -0.1060 -0.9908 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6829 0.8515 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 1.5392 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 0.6039 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -1.7483 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -1.4501 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 1.3975 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.3922 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -0.7996 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 0.7474 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 -0.7334 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 1.8698 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 0.4930 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.2422 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 2.5901 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -1.3794 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -2.6763 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -2.0157 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -0.8562 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 -1.7313 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -2.3708 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 1.9512 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 1.2946 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 0.2611 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -0.9268 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -1.7229 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -1.3564 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 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 M END > <PUBCHEM_COMPOUND_CID> 1272250 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 2 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 10 -0.29 11 0.14 12 0.28 25 0.15 30 0.4 4 0.12 6 0.14 7 -0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 2 8 9 hydrophobe 7 2 3 4 5 6 7 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 001369BA00000001 > <PUBCHEM_MMFF94_ENERGY> 34.3538 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 18120099385693240593 10857977 72 17704078420853031774 11031198 65 12252441368027616423 12423570 1 14828163921642485729 12716758 59 18128819642335250844 12932764 1 17894925009605138492 13024252 1 15864367825674569493 14713566 1 18340760425863753123 15310529 11 16515984591772772140 16945 1 18200887179428437733 20653085 51 15430308165990590063 21501502 16 18269278035342287877 21524375 3 16623229645670373040 23552423 10 18191314985573178140 369184 2 15123506965251760788 5084963 1 18259982695157783373 528862 383 17413587599029004897 68250623 7 18057893639494885633 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 3.57 1.69 1.31 2.6 0.1 -0.06 1.29 0.26 -0.72 -0.4 -0.03 -0.07 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 500.756 > <PUBCHEM_SHAPE_VOLUME> 140.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045496: (1R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ethanol