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Showing structure for FDB022832 (4-Methoxyphenylacetic acid)
7690 -OEChem-09032120173D 22 22 0 0 0 0 0 0 0999 V2000 3.4106 -0.2934 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 0.1704 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 0.4502 -1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -0.1796 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 -0.1391 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -1.3750 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 0.9778 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -0.2556 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.4130 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 0.9399 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 0.1914 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 0.9259 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 0.6093 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -1.1098 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -2.2832 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 1.9154 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -2.3469 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 1.8749 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 1.2793 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 1.6896 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 0.7126 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 0.3849 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7690 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 0.66 12 0.28 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.65 22 0.5 3 -0.57 4 -0.14 5 0.2 6 -0.15 7 -0.15 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 6 4 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> 1 > <PUBCHEM_CONFORMER_ID> 00001E0A00000001 > <PUBCHEM_MMFF94_ENERGY> 33.2638 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 11031198 65 18408324367323785127 11062470 55 18410858763095246992 11401426 45 18130783464966272808 11543360 7 15482673528540036304 11769659 78 14692295002076436148 12138202 97 18113620113899919955 12251169 10 10881405330887411737 13839132 238 16951395521441039191 14911166 2 18272094915650322756 14943859 89 17167860884984729480 14993402 34 17418375800506291292 15775835 57 18411698794374159615 16945 1 18344148085639898898 18186145 218 18411142428742629484 19026448 4 17095531694764058986 19026448 5 15554461673440922226 20201158 50 18409170991266584131 20645477 70 18341333279817171527 21119208 17 16988844973271750013 21293036 1 18413672421940575850 22485316 2 12391509771777495412 23235685 24 18411417323523442152 23402539 116 16805599309130738515 23402655 69 18342451505276442885 23559900 14 18201162152774052600 25 1 18410290302561563347 2748010 2 17983580989999877586 528886 8 18343018899824650963 > <PUBCHEM_SHAPE_MULTIPOLES> 229.35 6.44 1.22 0.89 0.44 0.27 -0.11 -1.55 -1.4 -0.59 0.05 0.47 -0.09 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 472.782 > <PUBCHEM_SHAPE_VOLUME> 132.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022832 (4-Methoxyphenylacetic acid)