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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM018778: Metochalcone
71894 -OEChem-10091913403D 40 41 0 0 0 0 0 0 0999 V2000 -3.4041 -2.1851 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6157 2.0338 -0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 1.2155 -0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 -2.0991 1.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 -0.1796 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -0.8314 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 1.1928 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 -0.0829 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -0.9561 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 1.3034 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -0.3743 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 1.9412 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -0.2850 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 -0.9323 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 1.0078 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -1.2226 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 0.6939 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 1.5419 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 -0.6886 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -2.7031 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 1.3178 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6955 0.2919 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 1.7261 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 -0.6351 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 3.0199 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 0.7001 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -1.9444 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 1.7073 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 -2.3026 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 2.6197 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -1.4040 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -2.3680 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -3.7949 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -2.3958 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6864 0.8125 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5989 2.0546 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 0.6312 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5594 -0.3473 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8565 -0.2888 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6038 0.8794 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 12 2 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 3 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71894 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 11 19 18 7 21 26 12 9 17 8 24 16 6 20 2 22 23 15 1 10 14 25 3 4 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.08 11 0.03 12 -0.15 13 -0.14 14 -0.18 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.28 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.57 5 0.09 6 0.08 7 -0.15 8 -0.15 9 0.47 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 11 15 16 17 18 19 rings 6 5 6 7 8 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 000118D600000005 > <PUBCHEM_MMFF94_ENERGY> 97.0094 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.457 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17905048402637382147 10595046 47 18338796818688179222 10730089 173 18411982464152985321 11315181 36 17989495147303334848 11719270 70 18131348571716710518 12091667 2 18335707178197792250 12107183 9 17833267524234579226 12236239 1 18186236221115913547 12403259 415 18059571442530401274 12760667 363 9079106757696215609 12788726 201 17416967232086138553 13668630 136 14836118862156906261 14931854 50 18271243815888085632 15064981 194 18339095881614333513 15183329 4 18412267199468640776 15196674 1 18409167727170547488 15778101 99 18408325488494670779 18222031 100 14692569910480830338 18335252 98 18335990826649721835 19427546 20 18337388344488456567 19784866 240 12679454305456020849 20281389 69 17821727195717312797 20511986 3 18334562543253142704 21150785 3 16056875832647299000 21709351 56 18410854408462593852 21781055 127 17344912910607899675 221357 26 18202280273625269152 22224240 67 13840271402777500104 22393880 68 18201716297438011642 23198884 109 17346320371464372025 23402539 116 18410007766954900942 23402655 69 18411417310955220186 23559900 14 18201431506419663736 300161 21 18408602561346245858 3004659 81 18336548214715316714 3472631 163 18409730642922440741 34797466 226 17775012322914084740 3545911 37 18411983559174538504 4073 2 18040723601792031874 4214541 1 18411983572238593552 5104073 3 18114178644663907530 531348 171 18343586252542147902 57724786 102 16371301037906104940 59682541 35 17968672562306682097 59755656 520 17312821584580812859 6327066 14 18263639577055162293 6328613 192 18041009492248466772 633830 44 17967812760338646986 > <PUBCHEM_SHAPE_MULTIPOLES> 429.27 17.88 2.29 0.84 15.55 0.73 0.08 -7.93 4.79 -2.82 0.34 -0.29 0.29 -0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 914.115 > <PUBCHEM_SHAPE_VOLUME> 240 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018778: Metochalcone
