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Showing structure for T3D3449: 3,3-Dimethylhexane
11233 -OEChem-09042103413D 26 25 0 0 0 0 0 0 0999 V2000 0.6872 -0.4746 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -0.1848 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 0.7282 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 -0.8580 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -1.6822 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 0.1433 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 2.0045 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 0.3238 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 0.6340 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -1.0642 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 0.9625 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 0.4376 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -0.0842 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -1.0145 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -1.7863 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -2.5435 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -1.9936 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 -1.4483 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 -0.6586 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 1.0626 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 1.8554 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 2.7864 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 2.3809 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 0.5628 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 1.1401 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 -0.5903 -0.7670 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 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 11 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 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11233 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 hydrophobe 1 8 hydrophobe 3 1 4 5 hydrophobe 4 1 2 3 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00002BE100000001 > <PUBCHEM_MMFF94_ENERGY> 11.8288 > <PUBCHEM_FEATURE_SELFOVERLAP> 21.213 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 12230902918797603194 12932741 1 18334867125422898663 12932764 1 18261393304826891727 137420 1 11043522359046248880 14128692 85 16486707856783716094 170605 34 18341889757491825665 20653091 64 18342177713431553633 21028194 46 18125441070778943312 21040471 1 18194116558538824016 23552449 11 18337942390546963451 24536 1 17703778198576280007 29004967 10 18265894666038056610 5084963 1 18050821588973166064 5943 1 15694111706009980458 68250623 7 18125148583849022470 > <PUBCHEM_SHAPE_MULTIPOLES> 164.64 3.26 1.68 1.05 3.49 0.37 0.08 0.77 0.38 -1.17 -0.24 -0.35 -0.29 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 291.387 > <PUBCHEM_SHAPE_VOLUME> 111 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3449: 3,3-Dimethylhexane