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Showing structure for FDB011682 (4-(4-Methoxyphenyl)-2-butanone)
61007 -OEChem-09042105313D 27 27 0 0 0 0 0 0 0999 V2000 -4.0174 0.2054 -0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 0.1460 0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 0.2285 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 0.2221 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -0.1472 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 1.3834 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 -0.9449 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 -0.1548 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 1.3776 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 -0.9508 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 0.2105 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 -0.5544 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 -1.0215 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 1.2191 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -0.4633 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 0.5644 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -1.1471 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 2.2967 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -1.8543 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 2.2851 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -1.8911 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -0.5206 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 -1.5728 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 0.1405 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -1.8098 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7637 -0.8440 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 -1.3248 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 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 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61007 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 24 19 11 17 7 22 5 20 16 18 26 4 25 12 2 9 3 13 14 8 6 21 23 15 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 0.08 12 0.06 13 0.28 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 3 0.14 4 -0.14 5 0.06 6 -0.15 7 -0.15 8 0.45 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 4 6 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0000EE4F00000001 > <PUBCHEM_MMFF94_ENERGY> 34.969 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12032990 46 18338799017737600755 12251169 10 10807931561604269290 13690532 89 18186235130220386107 14911166 2 18259980496656773623 14943859 89 14273738464417015433 14993402 34 17458064871676014877 15375462 189 13973963169213982230 187816 3 17967814955267005387 1986462 14 18341615871674847892 200 152 17132115719279750690 20201158 50 18272655636310112510 20279233 1 18273216400526100354 20645476 183 17095243652645560115 20645477 70 17561089068998280062 20871999 31 18261391122519678157 21119208 17 17530685411441014038 22485316 2 17346595274755861318 22926399 37 15719398338570339020 23048698 100 15936410027061301040 23402539 116 18335130982016435109 23557571 272 18342466893516653692 23559900 14 18409449207106746680 2748010 2 17900254505757952977 42 15 13614525151376761780 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 9.28 1.18 0.93 4.05 0.2 -0.05 -2.42 -2.35 -0.86 -0.04 0.79 -0.07 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 518.398 > <PUBCHEM_SHAPE_VOLUME> 150.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011682 (4-(4-Methoxyphenyl)-2-butanone)