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Showing structure for FDB112378 (Indoleacrylic acid)
5375048 -OEChem-12282218153D 23 24 0 0 0 0 0 0 0999 V2000 -4.9089 -0.4652 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9207 1.5905 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 -2.0121 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 0.1997 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -0.8107 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -0.4374 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 1.5430 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -0.5437 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 0.1702 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 0.7961 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -0.4322 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 0.3735 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -2.9211 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -2.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 2.3592 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -1.3440 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 1.2594 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 2.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 1.0380 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 -1.5124 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7610 0.0211 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5375048 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.65 10 -0.1 11 -0.15 12 -0.15 13 -0.14 14 0.71 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.5 3 0.03 5 -0.15 6 -0.05 7 -0.3 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 14 anion 5 3 4 5 6 7 rings 6 4 5 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0052044800000001 > <PUBCHEM_MMFF94_ENERGY> 26.4009 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.668 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18341056202923420945 10608611 8 18335417933430096677 10980938 120 18411138017441905800 11471102 20 18410853252757662324 11615757 297 18131357410072908345 13380535 76 18409167739865837578 13922767 16 18411979165644456352 14115302 16 12535346852284215304 14251717 144 18411417306343657359 14325111 11 18410856602600012033 14415576 193 18410014329490868973 14897335 6 18341048609410750462 14911166 2 18340498815643588734 15196674 1 18410575063294120741 15442244 35 17980201885503426913 15775835 57 18342458178964459461 16945 1 18410573990105944326 18186145 218 18201732759498836136 20606313 2 18411419505588510884 20645477 70 18342740671854129447 21524375 3 18410572928605502470 22854114 111 18408885135312331709 231179 274 18040426677079134485 23402539 116 18130780183621951188 23402655 69 18343580724802647725 25 1 18409728469621502902 2748010 2 18195255640175071190 293599 30 18337677528968308748 3060560 45 18272371945236019598 4047638 21 18410576210297964394 4990 188 18060429010049889902 5104073 3 18408886200949544721 6333272 397 18336547213222753339 7364860 26 18341896225665386630 77779 3 18411702071761058903 8272917 22 18199755752130826399 > <PUBCHEM_SHAPE_MULTIPOLES> 271.39 8 1.82 0.6 7.85 0.07 0 -2.43 0 -0.84 0 -0.05 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 591.538 > <PUBCHEM_SHAPE_VOLUME> 148.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB112378 (Indoleacrylic acid)