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Showing structure for FDB008723 (4'-Isopropylacetophenone)
12578 -OEChem-09042104143D 26 26 0 0 0 0 0 0 0999 V2000 -3.3877 -1.2834 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 0.3484 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 0.2144 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.2593 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 -0.2557 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 1.3552 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -1.0510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 -0.0349 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 1.2305 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -1.1758 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -0.1654 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 1.0772 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 1.4158 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 -1.3447 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 -0.0601 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 0.1753 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 0.1817 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -0.0567 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -1.3410 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 2.3485 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -1.9529 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 2.1436 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -2.1725 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 1.6676 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 1.6685 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 0.7692 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 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 7 10 2 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12578 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 10 -0.15 11 0.42 12 0.06 2 0.14 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.14 6 -0.15 7 -0.15 8 0.09 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 2 4 5 hydrophobe 6 3 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0000312200000001 > <PUBCHEM_MMFF94_ENERGY> 30.7017 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18114175341712788824 11062470 55 17167583782369096093 11132069 177 18341891879020962713 11401426 45 18341040865611005077 11543360 7 15647338605675847907 12032990 46 18341902912728746535 12932764 1 17676200286250844173 13296908 3 18060703896230198581 13760787 19 17385729101133183515 13760787 5 17676488341127845895 14144814 61 18335419075469137995 14325111 11 18410856585499407045 14993402 34 18040722488788411790 16945 1 18410575080373425348 18175812 5 17846780702132796956 18186145 218 18334012804434644204 19026448 4 16845291644000664939 19026448 5 16805323296819379567 193761 8 17689997830187408741 19422 9 17603585239838648458 20279233 1 17846495928695049358 20281407 28 18412830174511409784 20645476 183 17604445101266695358 20645477 70 16558752256777134540 21501925 9 18339632459950995243 23380061 330 18342451573526291231 23402539 116 18271795822664938628 23402655 69 18268977697666000125 23463225 33 18260542286642074890 23559900 14 18343589525796993516 2748010 2 18122343750818108189 449060 50 17131828828507529192 528886 8 18411413995219199833 53812653 166 18343293752035663745 57812782 119 17632857525041093408 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 6.5 1.33 0.88 0.57 0.03 0 -0.14 0 0.68 0 -0.96 -0.05 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 493.238 > <PUBCHEM_SHAPE_VOLUME> 141.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008723 (4'-Isopropylacetophenone)