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Showing structure for CHEM024777: (10S,11S)-Pterosin C
5320782 -OEChem-09042103083D 35 36 0 1 0 0 0 0 0999 V2000 2.7704 1.7379 1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -2.4292 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 -0.8040 0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.2885 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5475 1.1370 0.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0828 0.9139 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 -0.4317 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -1.2147 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -0.8783 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 0.0862 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 1.8729 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 1.4523 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -0.5412 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 -0.3349 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -2.3298 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 2.4883 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 -0.4361 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -0.4812 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 1.7820 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 2.9265 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 0.1427 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -1.5665 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -0.4069 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 -1.2721 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 0.3570 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -2.8583 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -2.5506 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 -2.7766 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 1.8254 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 2.3936 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 3.5002 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 2.4249 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 0.5180 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 -1.1823 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 -1.6668 0.0918 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 8 2 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5320782 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 4 5 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 -0.14 11 -0.15 12 -0.14 14 0.14 15 0.14 16 0.14 17 0.28 2 -0.57 20 0.15 29 0.4 3 -0.68 35 0.4 4 0.06 5 0.42 6 -0.14 7 0.09 8 0.42 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 4 5 6 7 8 rings 6 6 7 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0051304E00000002 > <PUBCHEM_MMFF94_ENERGY> 47.6769 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.6 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18260557726864985467 10608611 8 18339632365472738324 10967382 1 18337950194170113967 11132069 177 18340196509574312763 11471102 20 18410571825004447485 12011746 2 18408329886625844319 12032990 46 18409733949757036589 12236239 1 17775285015326168911 12382932 28 18267013054057414251 12553582 1 18409722989164319895 12932764 1 18201429264272232812 13140716 1 18048591822162478497 13221675 6 18410573989562729470 13380535 21 18192998105957644629 14790565 3 18264786504515692173 15196674 1 18336828584993609334 15309172 13 18413950585751059711 15536298 74 18201156654018330633 16945 1 18337099159380362996 17844478 74 18333733511543841357 18186145 218 18060414707523924619 19026448 5 14996271514224725469 19591789 44 18338803320794171606 20028762 73 18127982017167849047 20510252 161 18343017778896598777 20645477 70 18200297858496918071 21267235 1 18409457968064992726 21501502 16 18191022296463010326 22182313 1 18337376176096981829 23184049 59 18341618152555598603 2334 1 17616246326701782229 23493267 7 17603865563732507704 23559900 14 18115580422893940774 2748010 2 18337379431745326805 2871803 45 18334573529774191727 350125 39 18410860923432525060 5104073 3 18266170643978660664 58807428 26 18194661878057593386 7364860 26 18202560696608668392 8809292 202 18187650248962109994 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 6.67 2.41 0.88 3.08 0.18 -0.08 -1.2 -0.57 0.21 0.01 -0.25 0.16 0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 710.184 > <PUBCHEM_SHAPE_VOLUME> 189.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024777: (10S,11S)-Pterosin C