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Showing structure for FDB022106 (4-Phenylbutanoic acid)
4775 -OEChem-09232115533D 24 24 0 0 0 0 0 0 0999 V2000 -4.4670 -0.1717 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 1.4162 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -0.3745 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -0.6520 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -0.1387 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -0.9230 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 1.1513 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -1.2151 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 0.2390 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 1.3695 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.9967 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 0.2956 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -1.2168 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 0.4924 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 -1.5182 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 0.2005 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -1.7957 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -1.1527 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 1.9939 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.2255 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 2.3756 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 -1.8330 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 0.4656 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 0.5822 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4775 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 23 18 15 14 22 1 19 13 8 7 5 12 9 10 21 20 3 4 16 17 11 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 -0.15 11 -0.15 12 -0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.5 3 0.14 5 -0.14 6 0.06 7 -0.15 8 -0.15 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 6 5 7 8 10 11 12 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> 000012A700000002 > <PUBCHEM_MMFF94_ENERGY> 20.4769 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.356 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18130793347712550526 10608611 8 18408885152476688457 11062470 55 18411702084139727538 11471102 20 18411418414946243238 12162725 195 18342178851735225257 124424 183 18260548917960745186 12500047 106 17968096455686888122 12932764 1 18200605811583192867 13705890 14 9871476404774146418 13922767 16 18412543215204301584 14144814 61 18410016524192686043 14251717 144 18342737403568516406 14325111 11 18410858775885170835 14415576 193 18410016558953422532 14993402 34 17346884468026114700 15442244 35 18124036728321252850 17802600 8 18411975862693526665 18186145 218 18260833665692031235 190213 19 13551473661239783702 200 152 17917709106587926111 20201158 50 18409451375221335810 20279233 1 18260553333023822506 20528008 55 18334010609885456959 20645477 70 18340769256322405846 22096605 113 18201154455058534737 23402539 116 18411693301701727799 23402655 69 18343016666779390565 3248919 1 17458914845630273927 351380 180 18410287012959629413 4028521 119 18186792557484369917 57812782 119 18410576188707057411 69090 78 18410852179232479879 93112 12 18410295834606268487 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 7.85 1.36 0.76 4.34 0.21 -0.04 0.72 0.41 -0.51 -0.05 0.22 -0.08 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 476.142 > <PUBCHEM_SHAPE_VOLUME> 137 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022106 (4-Phenylbutanoic acid)