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Showing structure for CHEM030428: Zederone
11492496 -OEChem-03252312343D 36 38 0 1 0 0 0 0 0999 V2000 -1.1717 -2.7299 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -2.5163 -0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 2.0572 -0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 -1.4229 0.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5618 -1.6228 -0.7123 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0108 -1.1022 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 -1.0927 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -1.5033 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 0.2379 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -0.1728 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 1.3890 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 1.0786 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 1.5998 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 1.9912 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.0895 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 1.4503 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 3.1600 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 -0.8904 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 -1.5009 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 -1.1059 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -1.8852 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.6201 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 -0.0243 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 -1.3894 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 0.4234 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 0.1843 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 1.7523 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 2.4918 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 0.8815 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 2.1087 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 3.4696 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 4.0246 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 2.9047 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 -1.5158 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 -0.3928 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -1.5376 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11492496 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 9 15 20 18 16 6 1 12 19 5 13 17 14 11 3 7 8 10 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.3 10 -0.09 11 -0.29 12 -0.04 13 0.32 14 -0.28 15 -0.18 16 -0.01 17 0.14 18 0.18 19 0.1 2 -0.57 27 0.15 3 -0.28 30 0.15 4 -0.04 5 0.05 6 0.09 7 0.09 8 0.66 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 3 10 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00AF5C9000000004 > <PUBCHEM_MMFF94_ENERGY> 25.807 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.302 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18338530719277650364 10759866 29 17968947503978635092 10863032 1 18264203776157848313 10967382 1 18339079422676630517 11132069 177 18336817632959152632 11680986 33 18266465316867898022 12011746 2 18337106753046014470 12382932 28 18267869560762256609 13132413 78 17762622085052146780 13140716 1 18338517559455482218 13544592 271 18337949116502555331 14178342 30 17908416957554456632 1420 336 18050290271432696427 14251745 187 18268142059341708426 15076042 46 18411418414524594332 15196674 1 18409164441625989581 15442244 35 18409443661977049818 15881359 60 18119778461389025973 16945 1 18411708659681780318 19930374 2 17970333824463095892 20510252 161 18343582949395454936 21501502 16 18337675192025681422 2334 1 18050288364456661094 23402539 116 18342162389310384647 23419403 2 15448237760687323301 23463225 33 18334856172897532940 23559900 14 18412254056732130160 238 59 16600100272082345693 2748010 2 18194689386858815644 8809292 202 18261112958841069368 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 4.85 3.21 1.02 1.88 0.56 0.25 -0.02 0.46 -0.71 0.22 -0.24 -0.05 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.477 > <PUBCHEM_SHAPE_VOLUME> 197.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030428: Zederone