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Showing structure for CHEM043192: (+)-(S,S)-6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran
11658439 -OEChem-10101914573D 25 27 0 1 0 0 0 0 0999 V2000 4.5082 0.1922 -0.2665 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -1.0941 -0.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -0.8734 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 -0.2741 0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7911 0.1432 -0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3787 0.2210 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 1.5042 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 1.9225 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 0.7754 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -0.5401 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 1.0121 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -1.5960 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -0.0452 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 -1.3477 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -0.5158 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 0.1941 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 0.3003 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 0.9497 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 1.4317 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 2.2661 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 2.7744 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 2.2392 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 2.0237 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -2.6155 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -2.1696 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11658439 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 10 6 9 8 5 4 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.19 10 0.08 11 -0.15 12 -0.15 13 0.19 14 -0.15 15 0.1 17 0.1 18 0.1 2 -0.3 23 0.15 24 0.15 25 0.15 3 -0.36 4 -0.05 5 0.38 6 -0.05 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 6 3 5 7 8 9 10 rings 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00B1E4C700000001 > <PUBCHEM_MMFF94_ENERGY> 32.0576 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.327 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18413673512814952207 11132069 177 18413101779579460250 11401426 45 18410851075124918585 11471102 20 18408319986319791710 11543360 7 15719967928669930051 11769659 78 18339075986702845651 11806522 49 18411699910828110564 12032990 46 18410299111634575931 12932764 1 16629947842267636458 13380535 76 18335143102694160874 14251717 144 18410572902898995815 14252887 29 17988373619034986742 14576447 43 18270951462122951647 14911166 2 18335703861855084310 14993402 34 18273213114448799175 15196674 1 18337954493464064656 15536298 74 18201155554733868128 15757776 16 18334572434452062138 16945 1 18335997423123051416 18186145 218 17530962471481494627 18522853 276 18412542098333638464 200 152 18343298163251731165 20201158 50 18333452045009378883 20645477 70 18337387137217641351 21267235 1 18411709789532797503 21501502 16 18193842544046770728 21501925 9 18335692794209847794 221490 88 18047756180962959435 22485316 2 18342172263318495319 23402539 116 18342168973136306406 23402655 69 18410007702678084717 23463225 33 18410294679143787501 23559900 14 18408602544293250042 25610 137 18409732845950590785 2748010 2 18193557757666138052 2871803 45 18335700503301552030 3312278 4 18409451392823185251 5104073 3 18338798918373066137 528886 8 18410008862261232306 53655031 270 18411420596246434064 537710 114 18409453604341160348 57096353 35 18409736166049903916 581208 293 18411134766362776296 7364860 26 18199185268435840560 8809292 202 18114750442202797083 > <PUBCHEM_SHAPE_MULTIPOLES> 269.1 7.06 1.65 0.67 2.41 0.24 -0.01 -1.25 0.98 -0.27 -0.06 0.14 0.01 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 580.134 > <PUBCHEM_SHAPE_VOLUME> 149.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043192: (+)-(S,S)-6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran