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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB010559 (Methyl phenylacetate)
7559 -OEChem-09042104473D 21 21 0 0 0 0 0 0 0999 V2000 3.0843 -0.0416 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 0.0932 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 -0.0120 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.0176 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 1.1983 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 -1.2168 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 0.0193 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 1.2038 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 -1.2113 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -0.0009 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -0.0143 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 0.8479 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -0.9172 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 2.1439 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -2.1665 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 2.1461 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 -2.1492 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 0.0033 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 0.9202 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 -0.8768 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 -0.0685 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 7 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 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 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 M END > <PUBCHEM_COMPOUND_CID> 7559 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 6 3 8 5 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 -0.15 11 0.28 14 0.15 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 0.66 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 6 3 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00001D8700000001 > <PUBCHEM_MMFF94_ENERGY> 21.9549 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18344145895153732696 12716758 59 18411976975047631235 12897270 3 18342173375430207843 12932764 1 18410569587220997992 13024252 1 17675927607952529811 14325111 11 18408882906371998258 14993402 34 17822005415156039063 15775835 57 17895192160454518525 16945 1 18411125940542443859 200 152 15195280911133411685 20201158 50 17561083600666050926 20279233 1 17489871531143657862 20645476 183 17894905239876235243 20653085 51 16226047829330160223 21061003 4 16630529565354329979 21119208 17 18113897160685778823 23402539 116 18342728598832649781 23559900 14 18272082778489456386 29004967 10 16343703244192476523 57812782 119 18131628985118320382 6333449 129 18272649043598493249 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 6.08 1.16 0.91 5.03 0.01 0.02 0.04 1.28 -1.04 -0.02 0.27 -0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 438.321 > <PUBCHEM_SHAPE_VOLUME> 124.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010559 (Methyl phenylacetate)