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Showing structure for FDB019240 (3-(4-Isopropylphenyl)-2-methylpropanal)
517827 -OEChem-09042108413D 32 32 0 1 0 0 0 0 0999 V2000 -5.2881 0.0823 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 -0.4831 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -0.1125 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 0.1414 0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5009 -0.3859 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -0.2078 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 0.7195 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 -1.4042 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 0.8091 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -1.3146 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 1.1022 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -0.0893 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 1.6585 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -0.5157 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -1.5450 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -0.0272 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -1.0037 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -0.0928 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 1.5152 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -2.2687 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 1.6794 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -2.1155 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 2.0500 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 1.0888 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 1.0899 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 -0.9590 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 -0.1148 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 0.8110 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 1.9433 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 2.1461 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 2.0647 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 -1.6088 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 517827 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 18 33 10 25 17 26 21 28 20 16 3 5 14 24 4 23 32 29 7 19 22 12 31 13 6 27 15 8 9 30 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 -0.15 14 0.45 19 0.15 2 0.14 20 0.15 21 0.15 22 0.15 3 0.14 32 0.06 4 0.06 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 13 hydrophobe 3 3 11 12 hydrophobe 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0007E6C300000001 > <PUBCHEM_MMFF94_ENERGY> 30.7565 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18060142032998858134 11132069 177 18260827124388378059 12251169 10 18186521020676807959 12346645 44 18411976949240949458 124424 183 14549019883739084382 12815109 37 15791730810937158223 13081056 2 18060137639262982512 13675066 3 18413672417534845334 13760787 5 17313376859875984158 14252887 29 18114185202667751458 14289901 80 14418135136444651660 14943859 89 17132113558774180783 15375462 478 18409167706017464485 16945 1 17968084344385184174 17802600 8 18411697695089612249 17834072 33 17676496093691566831 18186145 218 18131344220281083012 18522853 276 18409449185225962089 19026448 4 17418093260704862278 19026448 5 16988271062704155910 200 152 18334850637386366967 20279233 1 15574720175161563587 20645477 56 17703502294161479370 21119208 17 9583519819696937529 21501925 9 17894630348814909261 21652331 79 18202559596596355369 22485316 2 13984664767141805897 22854114 59 18333728026590945121 23402539 116 16200148773040612125 23402655 69 18334852776132218509 23557571 272 17560809801265545977 23559900 14 16415758648625498838 25 1 13183025098975149005 26918003 58 17749112210320629291 2748010 2 17753028524314480942 4047638 21 17775567559158755978 449060 50 18201717362035759750 4990 188 18201447939217550846 5104073 3 18264208019938900585 69090 78 17846777433657591959 7495541 125 15482379954302881503 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 9.28 1.31 0.98 3.72 0.11 -0.01 1.39 -1.28 0.11 -0.19 -0.69 0.13 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 569.178 > <PUBCHEM_SHAPE_VOLUME> 165.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB019240 (3-(4-Isopropylphenyl)-2-methylpropanal)