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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM026542: 3-Methylcyclohexanol
11566 -OEChem-09042103473D 22 22 0 1 0 0 0 0 0999 V2000 1.6210 -1.1452 0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -0.1937 0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2699 -1.0638 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 1.2960 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -0.7519 -0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6104 1.6084 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.7374 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -0.4872 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 -0.4437 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -2.1202 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 -0.9062 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 1.9000 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 1.5958 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -1.3276 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 2.6657 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 1.4535 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 1.0146 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 0.9457 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 0.1088 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 -0.2555 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.5437 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -2.0962 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 22 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 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 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 8 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11566 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 3 6 8 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 22 0.4 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00002D2E00000001 > <PUBCHEM_MMFF94_ENERGY> 6.6698 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18412262873671786527 20096714 4 18126292075535285941 20653091 64 18334300880881337033 21040471 1 17836651099011476933 23552333 60 18412554222957710977 23552423 10 18260558791948075367 23552449 11 18411130368411171835 24536 1 18057044601321432941 29004967 10 18114189691129907401 5084963 1 17703518700725813391 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 2.58 1.6 0.81 1.4 0.36 -0.04 -0.39 -0.05 -0.39 -0.09 -0.2 -0.13 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 304.158 > <PUBCHEM_SHAPE_VOLUME> 97 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026542: 3-Methylcyclohexanol