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Showing structure for FDB010873 (1-(4-Methoxyphenyl)-2-propanone)
31231 -OEChem-09042104583D 24 24 0 0 0 0 0 0 0999 V2000 3.4243 0.2931 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 -0.2795 1.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 0.1639 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 0.1179 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 1.3719 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -1.0009 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 0.2504 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 1.4151 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 -0.9576 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -0.1588 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 -0.2810 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.9344 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 1.0696 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -0.6600 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 2.2860 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -1.9483 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 2.3589 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 -1.8991 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 -0.4692 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 0.6502 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6178 -1.1151 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -1.3300 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 -1.6671 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -0.7157 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31231 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 12 6 10 3 2 11 5 7 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.36 10 0.45 11 0.06 12 0.28 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 3 -0.14 4 0.2 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 3 5 6 7 8 9 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> 3 > <PUBCHEM_CONFORMER_ID> 000079FF00000001 > <PUBCHEM_MMFF94_ENERGY> 33.6302 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18413390946953354756 11062470 55 10737284640800142174 11471102 22 18410300215419929211 11543360 7 15719404918919334590 11769659 78 16370995287673665594 12032990 46 18410012092261274654 12251169 10 18272651263970095223 124424 183 18113896057248396749 12932764 1 13479123644669992983 14252887 29 18272095967601162934 14943859 89 13973962099429482767 15775835 57 16558758896997001299 16945 1 18343580746272079596 17844478 74 18259701181589885060 18175812 5 17967814989500097823 200 152 18131058356132606863 20201158 50 18114183025425144571 20279233 1 18186524297921588039 20281407 28 17748829617739908883 20871998 22 18200039417340352654 21061003 4 18408603651730148101 21293036 1 8718825396717049588 22485316 2 17749105612385861627 23402539 116 14549011066466669909 2748010 2 17983290426893545796 4047638 21 12391516398975297518 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 6.89 1.21 0.9 1.25 0.25 -0.1 -1.72 -1.48 -0.64 0.06 0.46 -0.06 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 480.135 > <PUBCHEM_SHAPE_VOLUME> 137.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010873 (1-(4-Methoxyphenyl)-2-propanone)