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Showing structure for CHEM043333: (1R,5S)-2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl) ethyl acetate
101604 -OEChem-10101915013D 35 36 0 1 0 0 0 0 0999 V2000 -2.1149 0.4664 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 -0.5514 -0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 -1.1414 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -0.4076 0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2721 0.2025 -0.9475 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8365 0.2933 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 0.5613 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 1.2588 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -1.5879 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -2.3230 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 1.4137 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 2.0431 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 1.1647 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -0.3637 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -1.0289 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -1.0436 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 0.1173 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -0.2522 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 1.3042 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 1.2091 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 0.0088 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -2.4293 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 -0.8333 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -1.9359 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 -3.1703 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -2.6598 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -2.1285 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 2.1510 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 2.5873 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 2.7951 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 0.4475 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 1.8011 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -0.2725 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -1.6536 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -1.6645 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101604 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 54 62 41 30 18 85 49 43 7 60 52 74 83 66 46 25 10 78 38 37 75 28 50 57 71 26 39 69 65 45 23 20 89 88 21 87 40 47 55 61 6 82 81 86 42 14 24 33 53 84 51 17 68 12 58 67 90 35 76 2 80 63 13 77 15 16 27 93 56 72 36 19 4 34 44 48 91 5 73 9 92 29 8 59 11 79 3 31 32 64 70 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 11 -0.29 12 0.14 13 0.28 14 0.66 15 0.06 2 -0.57 28 0.15 5 0.12 7 0.14 8 -0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 3 9 10 hydrophobe 7 3 4 5 6 7 8 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00018CE400000001 > <PUBCHEM_MMFF94_ENERGY> 37.4479 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 17773612683145630499 11067466 332 18409449193567788540 11471102 22 18131058321076730784 12202030 40 18267297630032297548 13464513 79 18117856601179498627 15375358 24 18261939809113426133 15635459 17 18409728469880342527 15852999 172 17319816535938704301 16945 1 17988064630946105764 20201158 50 18260264144686586379 20645477 70 18263638632119639375 21452121 71 17317600977528899146 22721475 48 18335423448046635933 2748010 2 18266453205059831247 5337951 7 17775289417129498896 568465 68 18343293782126691808 581208 293 18270953652371279149 81228 2 18189611640705289981 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 5.43 2.03 1.4 5.5 0.27 0.28 1.61 0.31 -0.39 -0.27 -0.2 0.04 0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 614.018 > <PUBCHEM_SHAPE_VOLUME> 172.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043333: (1R,5S)-2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl) ethyl acetate