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Showing structure for CHEM045322: α,α,α',α'-tetramethyl-m-xylene-α,α'-diol
74816 -OEChem-10101916183D 32 32 0 0 0 0 0 0 0999 V2000 -2.3652 1.7428 0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 1.2987 -1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.4889 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 0.4956 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -0.2545 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -0.2513 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.4445 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 -0.2383 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 0.8384 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -0.3945 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 1.4704 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -1.6494 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -1.6461 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -2.3452 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 1.5305 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 0.4327 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -0.5375 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -1.1257 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 1.4537 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 -0.0618 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 1.4278 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.0298 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -1.0196 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.2299 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 2.2466 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 0.9409 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 2.0059 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 -2.2295 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -2.2384 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -3.4314 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 1.5432 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 1.9549 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 31 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 15 1 0 0 0 0 8 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 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74816 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 11 10 13 5 7 8 4 6 12 9 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 12 -0.15 13 -0.15 14 -0.15 15 0.15 2 -0.68 28 0.15 29 0.15 3 0.42 30 0.15 31 0.4 32 0.4 4 0.42 5 -0.14 6 -0.14 7 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 3 8 9 hydrophobe 3 4 10 11 hydrophobe 6 5 6 7 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0001244000000002 > <PUBCHEM_MMFF94_ENERGY> 49.8828 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18339921519898447166 10608611 8 18412823598853377504 11132069 177 18336546135481562611 13380535 21 18339092560992632038 13380535 76 18411136926547171014 13705890 14 15051729807072228036 13764800 53 18337680839738877467 14325111 11 18410293613986623330 15219456 202 18115026282335116487 15309172 13 18410583889784002795 15775835 57 18341898497512707842 16945 1 18201432562754569851 18186145 218 18202563994684745792 19107657 9 18337403676761982917 200 152 18343008996363198495 20281407 28 7925914785369662220 20361792 2 9295287248584861489 20510252 161 18125159582901337890 20645477 56 18266180711371724936 21028194 46 18408040714666630563 21296965 67 9367343751917542943 21524375 3 18410292510217412715 230 275 18410007715357108594 23402539 116 18130779057955417229 23419403 2 16249622191637036073 23463225 33 18333449824701242762 23493267 7 17530962432447169401 23557571 272 17628642156706254038 23559900 14 18272938250460666828 25 1 18341897346593503694 2748010 2 18410298037914136846 305870 269 18265329517050739282 53812653 166 18342176674223723130 6333449 129 18270676596752450663 69090 78 18131064978270992343 7364860 26 18127693720975223006 74978 22 18339078302159710000 8030462 33 18129653102572715197 81228 2 17833542775350380075 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 5.83 1.95 1 0.05 0.73 0.14 -1.97 -0.08 0.14 -0.13 -0.19 -0.42 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 567.379 > <PUBCHEM_SHAPE_VOLUME> 161.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045322: α,α,α',α'-tetramethyl-m-xylene-α,α'-diol