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Showing structure for CHEM008020: Flurenol-methylester
10087 -OEChem-10091909203D 27 29 0 0 0 0 0 0 0999 V2000 0.0258 1.6648 -1.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 1.7733 1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 3.4292 0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 1.1145 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 0.1745 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 0.1760 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -1.1370 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -1.1361 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 0.4661 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 0.4682 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 2.2438 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -2.1690 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -2.1672 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 -0.5743 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 -0.5715 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -1.8791 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 -1.8762 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 1.4720 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 1.4741 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -3.1815 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -3.1800 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 1.9998 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5113 -0.3742 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 -0.3707 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7168 -2.6731 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -2.6695 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 2.4989 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10087 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.5 3 -0.57 4 0.63 5 -0.14 6 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 5 4 5 6 7 8 rings 6 5 7 9 12 14 16 rings 6 6 8 10 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000276700000001 > <PUBCHEM_MMFF94_ENERGY> 53.711 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.82 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18269847414608290315 108231 29 18338519745673210458 10967382 1 18193839464281101150 11132069 177 18409721855277207370 12035759 4 17972070052471307124 12382932 28 18411981347166284242 12423570 1 16455194530729253428 13027679 85 18412262852365852469 13132413 78 18342183292657686125 13134695 92 18341884234353625101 13140716 1 18336264552698549346 14617773 55 18128257774734693800 14817 1 11068619776838881776 15001771 113 18336834086999722254 15490181 7 17403748138223221319 15906896 17 17697306318289813605 16945 1 18408602530796119612 193761 8 17473825022414902823 19591789 44 17328312849044315988 20510252 161 18198055876904702498 20511035 2 17905332075813739999 20588541 1 18407758148816011351 21029758 11 18412254035146036623 21267235 1 18335994107145197815 21296965 67 18342457045209157163 21501502 16 18048883996467284078 22721475 48 18335423499422947103 2334 1 18336547204522581518 23402539 116 18200301131014428199 23419403 2 17912889921084977281 23463225 33 18334295366138482838 23559900 14 18339916005861948538 2748010 2 18410850005704611158 3071541 158 18261109737573432109 3312278 4 18408888408288687158 34934 24 18411409631226861702 353137 74 18116991087759430978 394222 165 17169837910804252420 427121 178 16123066260513474409 53812653 166 18268708500950515009 5493415 88 18338233894135394083 7364860 26 18123752221023842959 81228 2 18191879919975641386 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 4.54 3.01 0.94 0.02 1.49 -0.05 -2.86 0.15 0.02 -0.52 -0.01 0.54 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 752.148 > <PUBCHEM_SHAPE_VOLUME> 175.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008020: Flurenol-methylester
