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Showing structure for CHEM043325: (1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
10969850 -OEChem-10101915013D 28 29 0 1 0 0 0 0 0999 V2000 1.0288 0.4231 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 0.4396 -0.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9276 -1.1303 0.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6802 -0.8562 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 0.1456 -0.5202 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3043 -1.7530 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -0.7493 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 1.0753 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 0.9536 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 1.4516 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 1.2674 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -1.6919 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 -0.6935 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.5835 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -0.3735 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -2.0602 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -2.6630 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 -1.3363 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -0.2022 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 0.8032 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 0.7779 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 2.1678 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 0.1995 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 1.4791 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 1.7400 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 1.9259 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 2.1863 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 1.2531 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 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 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10969850 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 3 1 8 9 hydrophobe 7 1 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 00A762FA00000001 > <PUBCHEM_MMFF94_ENERGY> 51.669 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 11030584044697276354 13024252 1 11820641144524628424 137420 1 11668412896128067226 13839132 238 18335426750607584877 15557651 10 17915185847286789713 16945 1 18191030207935233290 20653085 51 17417244476103531968 20653091 64 17981034228891067193 21040471 1 18040726822431583703 21922407 69 16372382952625548520 241688 4 16544127399054739738 29004967 10 17488742242502506271 369184 2 17416687058400030816 5084963 1 17985543587758241232 68250623 7 18270101474914655214 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 2.38 1.64 1.29 0.16 0.25 0.01 -1.11 -0.09 0.14 0.23 -0.11 0.04 0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 426.294 > <PUBCHEM_SHAPE_VOLUME> 121 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043325: (1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane