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Showing structure for FDB008245 (Phenoxyacetic acid)
19188 -OEChem-09042103543D 19 19 0 0 0 0 0 0 0999 V2000 0.6409 -0.4328 -0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 0.9491 0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -1.2123 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2087 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 1.0941 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -1.2820 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 0.5905 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.3238 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -1.0522 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 0.2507 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -0.0200 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 1.9543 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.2990 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 1.2831 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 1.1144 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 2.3375 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 -1.8877 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 0.4294 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6894 0.5777 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 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 M END > <PUBCHEM_COMPOUND_CID> 19188 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 9 2 6 4 5 8 12 10 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 0.66 12 0.15 13 0.15 16 0.15 17 0.15 18 0.15 19 0.5 2 -0.65 3 -0.57 4 0.08 5 -0.15 6 -0.15 7 0.34 8 -0.15 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 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> 00004AF400000001 > <PUBCHEM_MMFF94_ENERGY> 28.1776 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.434 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18413105031017727488 12251169 10 18409169943178525748 12932764 1 17632570587161355342 13024252 1 14562528475424541965 14144814 61 18408604751389170106 14325111 11 18411138017547465836 14445660 50 18340777008542747993 190213 19 17676488349728336378 20528008 55 18412821395761825965 20645464 45 18130514054515799375 20871998 184 18200318839486511911 23402539 116 18342730828648384439 23463225 33 18334860497919056982 3248919 1 17458632241319679614 369184 2 18412544310273288359 6333449 129 18342174471084672789 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 6.33 1.38 0.66 4.26 0.04 0 -0.18 -1.1 -0.43 -0.03 -0.03 -0.01 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 429.269 > <PUBCHEM_SHAPE_VOLUME> 119.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008245 (Phenoxyacetic acid)