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Showing structure for CHEM005943: OMEGA-6-HEXADECENLACTONE
3591866 -OEChem-10091915393D 46 46 0 0 0 0 0 0 0999 V2000 -2.7798 1.3103 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 1.5953 -1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -3.2419 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -2.2738 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 -2.9210 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -2.7039 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 -1.4931 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -1.5658 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 -1.0788 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -1.0712 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 0.2771 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 2.1928 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 2.5599 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.7920 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 0.2272 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 3.0381 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 1.4517 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 1.9052 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -3.2462 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -4.2621 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 -2.2211 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 -1.2676 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 -3.6281 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -3.1117 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -3.0386 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -3.5600 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 -1.4253 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -0.7891 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 -0.7390 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -1.9101 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -1.0306 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -1.8333 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -1.8154 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -0.9636 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 0.5564 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 0.2265 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 3.0470 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 1.3671 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 3.3652 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 1.6992 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 0.9645 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 2.6221 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 0.1562 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 3.7636 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 3.5621 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 2.2993 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 3 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3591866 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 10 0.14 11 0.28 14 0.14 15 -0.29 16 0.06 17 -0.29 18 0.66 2 -0.57 43 0.15 46 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0036CEBA00000001 > <PUBCHEM_MMFF94_ENERGY> 9.6831 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18193278709245950104 10759866 29 18113340843053263020 108634 29 18341339899026276686 11014199 57 16466987412092910286 11615756 56 18411416215554190150 12038231 1 17979075977075071912 12156800 1 11396524694406903578 12539773 59 16766461921761648889 12596599 1 17417826074641266614 12633257 1 18411139099863459050 12838863 1 18195778899898425346 13075007 39 17609244551416467531 13122387 1 17906734704710639882 13402501 40 18411981390210636298 14114207 22 15802639988887245979 14123250 116 17838623253667868209 1420 336 17476645273844977634 14251705 54 18049447242277226096 14251745 187 18412541020243930938 14363568 33 17182806778675219968 14931854 50 17763184639815219286 15635459 17 18413388726455249632 17093844 170 18411694379237645016 19930381 70 18268148648117127795 20621476 7 18050299355257314467 20765182 5 14594891946889720833 21141583 151 18053953844245433654 21249577 43 18411419535510720810 23590187 86 18411136952443315490 238 59 18050249684007626101 3524813 1 18410014355287221702 526903 126 18194683666157542971 539174 4 17477804580266236979 58250162 1 17185025069196474434 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 6.38 4.68 1.12 2.51 0.67 0.13 -0.08 0.09 -0.98 -0.3 -0.24 -0.02 1.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 681.412 > <PUBCHEM_SHAPE_VOLUME> 218.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005943: OMEGA-6-HEXADECENLACTONE
