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Showing structure for CHEM029812: (1R*,2S*,3S*,6S*)-2-Caranol
536562 -OEChem-09042107163D 29 30 0 1 0 0 0 0 0999 V2000 -1.4143 -2.1405 -0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -0.8060 -0.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6565 -0.1257 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 0.5451 -0.9616 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8021 -0.9524 0.1192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1907 1.7548 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 0.2537 -0.1533 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9834 1.5711 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -0.6972 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 0.4126 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 0.1846 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -1.6569 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 0.5904 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.1328 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 1.9907 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 2.6182 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 0.2327 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 1.6681 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 2.4078 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 0.0573 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -1.5468 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -1.0558 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 1.4884 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 0.2353 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -0.0458 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 0.1607 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 1.0567 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 -0.7055 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -2.3456 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 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 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 536562 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 11 5 6 9 20 15 2 19 18 8 4 12 14 10 13 16 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 10 0.09 12 0.1 13 0.1 2 -0.19 29 0.4 3 -0.19 4 -0.19 5 0.38 6 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 3 9 10 hydrophobe 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00082FF200000001 > <PUBCHEM_MMFF94_ENERGY> 33.4331 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18336552633550621529 10702982 57 13556764348057764004 10857977 72 18408040693508422281 12423570 1 7941917485722804556 13024252 1 14924515121995673924 137420 1 13448432289345933980 14993402 34 18334298651745805205 16945 1 18341609283194827364 18185500 45 18260548977937260951 20653091 64 17680421453134223059 207724 885 18261117361092980834 20871998 184 18263925445039091788 21040471 1 18341339911451768165 23235685 24 18411139091368515109 23552423 10 17900831748835047285 241688 4 17759537576936375569 2748010 2 18267866275075371591 29004967 10 14345799309961483732 369184 2 17346304973684608762 5084963 1 18342739568120925825 68250623 7 17899717922202631790 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 3.45 1.67 1.09 0.11 0.08 0.3 0.61 0.78 0.53 -0.38 -0.31 -0.19 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 449.295 > <PUBCHEM_SHAPE_VOLUME> 130.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029812: (1R*,2S*,3S*,6S*)-2-Caranol