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Showing structure for FDB011843 (4-(4-Hydroxyphenyl)-2-butanone)
21648 -OEChem-09042105363D 24 24 0 0 0 0 0 0 0999 V2000 3.8728 0.0829 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 -0.0333 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 0.0474 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -0.0178 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 0.0258 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 1.2220 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -1.1904 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -0.0059 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 1.2020 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -1.2106 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -0.0143 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 -0.1080 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 0.9529 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 -0.7901 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 0.8381 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 -0.9350 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 2.1742 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.1273 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 2.1409 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 -2.1612 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -0.0860 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 -1.0493 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 0.7374 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 0.8812 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 24 1 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 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21648 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 6 8 10 3 12 7 9 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 -0.15 11 0.08 12 0.06 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 24 0.45 3 0.14 4 0.06 5 -0.14 6 -0.15 7 -0.15 8 0.45 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 donor 6 5 6 7 9 10 11 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> 6 > <PUBCHEM_CONFORMER_ID> 0000549000000001 > <PUBCHEM_MMFF94_ENERGY> 22.6448 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 16702301260678301347 13024252 1 17458347450965735731 13296908 3 17418095403919734704 14911166 2 18410002252723139253 14943859 89 16153707635012977873 14993402 34 18040155119208212701 15775835 57 17022905661672649502 18186145 218 18060140907986172528 200 152 15985105188993897518 20201158 50 17989209243693108750 20279233 1 17917712413902797498 20281407 28 18060142063184766298 20645476 183 17748827449108913763 20645477 70 16773802463763386438 21119208 17 18186240632173725686 22485316 2 16487252175089846870 22926399 37 16588029025703968197 23048698 100 16660362567549286176 23402539 116 18340475712508146829 23557571 272 18130235864857222092 23559900 14 18342175579550180042 2748010 2 18048866692149166883 4175511 318 18187076256905902423 57812782 119 18202562882546549012 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 7.96 1.11 0.94 4.71 0 -0.05 -0.11 -2.14 -0.88 0.04 0.81 -0.01 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 479.465 > <PUBCHEM_SHAPE_VOLUME> 136.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011843 (4-(4-Hydroxyphenyl)-2-butanone)