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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM043136: (1R, 4R, 5S) 4-hydroxy-6,6-dimethyl-3-Oxabicyclo[3.1.0]hexan-2-one
176442 -OEChem-10101914553D 20 21 0 1 0 0 0 0 0999 V2000 1.5481 -0.2636 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 1.9261 -0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -2.3652 -0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 0.1462 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 0.9528 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3517 -0.4860 -0.7926 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0012 1.0683 0.4009 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7346 0.4145 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 -0.2249 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -1.1683 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 1.7190 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -0.7263 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 1.4734 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2526 1.2372 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 0.6895 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -0.4720 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9847 0.5945 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -1.1054 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.4606 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 1.7514 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 176442 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.43 10 0.72 11 0.1 12 0.1 2 -0.68 20 0.4 3 -0.57 4 -0.19 5 -0.19 6 -0.1 7 0.65 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 2 donor 1 3 acceptor 3 4 8 9 hydrophobe 6 1 4 5 6 7 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0002B13A00000001 > <PUBCHEM_MMFF94_ENERGY> 22.7565 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 11146196725990177332 13024252 1 15072241325158300228 137420 1 13429102788903575005 16945 1 18338794520490110349 21040471 1 18124021592751246892 21922407 69 17988937664526666203 23211744 41 17677591168839873533 241688 4 17618497684086278921 29004967 10 18265894666122374635 5084963 1 18060136586906207092 > <PUBCHEM_SHAPE_MULTIPOLES> 188.19 2.62 1.74 1.01 1.19 0.37 0.29 -0.52 -0.08 -1.32 -0.21 0.43 0.06 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 397.59 > <PUBCHEM_SHAPE_VOLUME> 108.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043136: (1R, 4R, 5S) 4-hydroxy-6,6-dimethyl-3-Oxabicyclo[3.1.0]hexan-2-one