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Showing structure for CHEM045488: (1α,2β,4β,6α)-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
91508 -OEChem-03232313393D 27 29 0 1 0 0 0 0 0999 V2000 -2.0751 0.5723 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -0.4607 0.9107 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1955 -0.5281 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3352 -0.3087 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 1.2025 -0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4345 0.5299 -0.8021 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6196 0.9717 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 1.5259 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 -1.8396 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -0.6227 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -1.0425 -1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -1.2363 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 1.9092 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 0.3446 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 1.0123 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 1.6131 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 2.5323 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 1.5346 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -2.2583 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -1.7620 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -2.5521 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 -0.1457 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -1.7013 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 -0.3007 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -0.7397 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -2.1243 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -0.8972 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 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 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91508 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.3 14 0.1 2 0.08 3 -0.02 6 -0.05 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 4 10 11 hydrophobe 8 1 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0001657400000001 > <PUBCHEM_MMFF94_ENERGY> 42.5702 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 14952138616318580764 12716758 59 18046054970012399938 13024252 1 15575581058263896818 137420 1 15367322388737046356 14128692 85 18337402654849598510 16945 1 18338519638235523020 21040471 1 17753304505685167221 241688 4 18187359977992233537 2748010 2 18261667198468945607 29004967 10 17703792492116645330 369184 2 18188206490534862674 5084963 1 18265604558150486347 68250623 7 18189056558872770876 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 2.65 1.6 1.25 0.35 0.05 0.09 0.88 -0.17 -0.37 0.2 0.21 -0.09 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 471.889 > <PUBCHEM_SHAPE_VOLUME> 125.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045488: (1α,2β,4β,6α)-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane