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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM016529: Dienestrol
667476 -OEChem-10091911383D 38 39 0 0 0 0 0 0 0999 V2000 -3.9398 2.9039 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 2.9039 0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -1.6066 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -1.6066 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.4135 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.4135 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -2.6639 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -2.6642 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 0.5579 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 0.5578 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 -0.3072 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -0.3072 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 1.6803 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 1.6802 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 0.8152 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 0.8153 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 1.8090 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 1.8090 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 -2.7746 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -2.7751 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -3.5591 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -3.5594 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 0.4685 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 0.4684 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -1.0745 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -1.0745 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 2.4472 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 2.4471 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 0.9098 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 0.9100 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -2.9796 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -1.8880 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -3.6151 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -3.6154 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -2.9804 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -1.8885 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 3.4870 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 3.4869 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 37 1 0 0 0 0 2 18 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 667476 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.14 2 -0.53 20 0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.03 30 0.15 37 0.45 38 0.45 4 -0.03 5 0.03 6 0.03 7 -0.29 8 -0.29 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 19 hydrophobe 1 2 donor 1 20 hydrophobe 6 5 9 11 13 15 17 rings 6 6 10 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000A2F5400000001 > <PUBCHEM_MMFF94_ENERGY> 64.5628 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 17763771058827259755 10165383 225 17761825840885487629 11221954 11 18410571790423195363 11640471 11 18338502101762974432 12633257 1 17970044700565985986 13134695 92 17908422450833160406 13140716 1 18408325466851341234 13149001 5 18123493599436895503 13294875 104 17898006832944252322 13464514 151 18269846332772339230 13764800 53 18339931531472073235 14223421 5 18337401537910448083 14250199 8 18056477253580015365 14614273 12 18268441311172551219 14713325 29 16887288715348937814 14787075 74 18341323475303029353 15295992 7 18191882123541504979 15490181 8 18410852153003642694 15852999 172 18337655477835817787 16945 1 18125164822730069466 17980427 23 17910917354406696314 18186145 218 18119806920301135165 18981168 100 18338817657299748199 19765921 60 18268694053281996073 20510252 161 18122065565833890794 20600515 1 17903376818228890510 21041028 32 16533983288035287891 21524375 3 18338782477222451267 22907989 373 18047188845478514837 23557571 272 17970361510091609735 23558518 356 18259989296707711851 23559900 14 18200868479562609914 2748010 2 18338813272222834038 3060560 45 17905039258102707151 3250762 1 18338535078517007619 350125 39 18266481899784405922 4340502 62 18261671490138325813 474 4 18338788997310088169 49207404 50 18189920646611830777 6049 1 18266481886820408679 633830 44 18196083349235068061 7097593 13 17749934614447266778 7364860 26 18058163925875951590 81228 2 17897186778101656563 84936 182 18199739267666750641 90316 7 17689716784686679730 9709674 26 18412544297293921783 9981440 41 18200010958844767130 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 6.32 3.76 1.4 0 0.88 0 -4.75 0 0 0 0 0.38 1.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 858.185 > <PUBCHEM_SHAPE_VOLUME> 222.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016529: Dienestrol
