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Showing structure for CHEM004162: Chlorendic acid
8266 -OEChem-10091907293D 23 24 0 1 0 0 0 0 0999 V2000 1.8711 -0.1490 -2.3225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9361 2.1114 0.9749 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 2.8518 -1.4506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 0.8234 -2.2604 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 0.5669 0.5907 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 1.9381 2.6439 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 -3.0820 -0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 -2.2579 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -2.2134 1.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -0.1529 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 0.1234 -0.8884 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6581 1.0333 0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0851 -1.1260 -0.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9399 -0.5000 0.5988 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2146 1.2012 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 0.6903 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 1.2315 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -2.1753 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -0.9147 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 -1.5967 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -0.8060 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 -3.7759 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -2.5491 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 16 17 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8266 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 5 2 7 3 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.29 10 -0.57 11 0.43 12 0.43 13 0.06 14 0.06 15 0.58 18 0.66 19 0.66 2 -0.29 22 0.5 23 0.5 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 -0.65 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 9 18 anion 3 8 10 19 anion 7 11 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000204A00000001 > <PUBCHEM_MMFF94_ENERGY> 74.2441 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.634 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18128821837079499880 10948715 1 17323247381495031365 11578080 2 17973449793435635252 12423570 1 10789994867674988836 12716301 132 16613932720869568376 13024252 1 14355560739717466784 13140716 1 18120949553305669657 144361 1 17176627093682429564 14817 1 11174981811815115413 15001771 113 18052269396510233787 15852999 172 17755821360836442853 15881359 60 17544432764136770893 16945 1 18266203723458044973 22344851 12 8199036510462322892 22344851 262 17898886515123610865 22344851 341 18200330830823835304 2334 1 17761506076702315259 23419403 2 17327397715767150067 23559900 14 17841462262249267382 2748010 2 18116997667923375293 5845 1 10892420590366708885 > <PUBCHEM_SHAPE_MULTIPOLES> 378.75 3.28 3.01 2.17 0.71 0.93 -0.45 0.53 0.35 -0.21 0.48 -0.57 -1.14 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 770.905 > <PUBCHEM_SHAPE_VOLUME> 222.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004162: Chlorendic acid