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Showing structure for FDB004302 (2(or 3)-methylindole)
6736 -OEChem-09232115493D 19 20 0 0 0 0 0 0 0999 V2000 -0.8227 1.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -0.4196 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.8901 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -0.3390 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 0.9932 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -1.4843 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 1.1895 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -1.4737 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -1.1999 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 0.1171 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 2.7363 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -2.5165 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 2.2145 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 -2.0970 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -2.0978 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -1.1313 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 -2.0172 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 0.3152 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6736 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 0.03 10 -0.15 11 0.27 12 0.15 13 0.15 14 0.15 18 0.15 19 0.15 3 -0.15 4 -0.18 5 -0.3 6 -0.15 7 -0.15 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 5 1 2 3 4 5 rings 6 2 3 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00001A5000000001 > <PUBCHEM_MMFF94_ENERGY> 15.7555 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.389 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18339912813851642474 11206711 2 18408325492483715828 12423570 1 11255017041348591370 12524768 44 18124880057845008631 12897270 3 18410009952876898854 14128692 85 18411987965879426086 16945 1 18266740169010072548 18185500 45 18265051319244838642 19973954 147 18411139099916173644 21040471 1 18050286959991929024 23402655 69 18268412565668706477 23552423 10 18260833687124643726 241688 4 18408323259121989592 2748010 2 18411134744682120652 29004967 10 18337112366346717483 369184 2 17168425965262885642 5084963 1 18272374195613882634 528886 8 18411132515604637017 > <PUBCHEM_SHAPE_MULTIPOLES> 200.81 3.46 1.79 0.61 0.17 0.02 0 -0.71 0 0.24 0 -0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 440.256 > <PUBCHEM_SHAPE_VOLUME> 111.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004302 (2(or 3)-methylindole)