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Showing structure for CHEM045459: (1-methylethyl)-1,1'-biphenyl
23503 -OEChem-10101916253D 31 32 0 0 0 0 0 0 0999 V2000 3.9170 0.0002 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 0.0001 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 0.0004 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 -1.2608 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 1.2601 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 0.0012 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0011 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 0.0016 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -0.0009 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 0.0000 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 1.2080 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.2081 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 1.2077 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -1.2081 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 -0.0002 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 0.0012 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -1.3120 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6205 -1.2734 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 -2.1674 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 2.1676 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 1.2730 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 1.3092 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 0.0021 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -0.0021 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.0025 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -0.0018 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 2.1588 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -2.1588 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 2.1482 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 -2.1487 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 -0.0004 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 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 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23503 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.14 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 1 4 5 hydrophobe 6 10 11 12 13 14 15 rings 6 2 3 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00005BCF00000001 > <PUBCHEM_MMFF94_ENERGY> 45.7501 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 18131348587793311936 11132069 177 16950279628707756146 11401426 45 16660639682717343117 11471102 20 16056882424962896084 11615757 297 16081093688165287317 12107183 9 17688869735752667232 12236239 1 17821449058536462665 124424 183 17917707985327233291 12500047 106 18342734109528956463 12670546 56 18334569122995288704 13167823 11 18408321077489872482 13675066 3 17676211255618410589 13760787 19 18343864437678917662 13760787 5 15985391083850742852 14123238 8 18202846573373021492 14252887 29 16805321068169170618 14289901 80 18338796822824631392 14943859 89 18411138030516705411 14993402 34 16805603680869330291 15219456 202 17703517605714673543 15309172 13 15791733005428024603 15375358 24 17489873717434985791 15653759 3 18202561791419114691 15848702 151 17967531225416951746 17834072 33 18333734645568065092 18175812 5 17846212284796894293 18186145 218 15864075398715714478 19026448 4 18413672409308855646 19026448 5 18407761439092899164 200 152 16443061725339353911 20279233 1 17704078386852106583 204376 136 16559030510475560550 20645477 56 18339649932474495917 20645477 70 16701748137588981014 22485316 2 18413106177763309626 23402539 116 18343013377098095069 23402655 69 15574699297473523175 23557571 272 18271534112769586573 23559900 14 18200879483216276102 265663 24 18408040706229741702 296302 2 18202567293098186396 4072396 5 16629957716613987790 42 15 18335702719599674190 4214541 1 18410292480147048641 474 4 17460040801772988900 5104073 3 18411138034674542930 542803 24 17489592259627633809 573450 72 18335696122503495035 69090 78 17968095347822540066 7495541 125 17917146212105070139 77492 1 17676209078581467087 77779 3 18410856564129935792 9971528 1 17603305951654347964 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 9.68 1.22 1.04 1.28 0 0.15 0 -1 -0.28 -0.1 0.5 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 659.097 > <PUBCHEM_SHAPE_VOLUME> 161.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045459: (1-methylethyl)-1,1'-biphenyl