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Showing structure for FDB003844 (cis-Ligustilide)
158018 -OEChem-03252318283D 30 32 0 1 0 0 0 0 0999 V2000 0.6530 1.1809 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 2.9212 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.6688 -0.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3344 -0.8954 -0.1159 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6619 -0.2621 1.0685 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7195 0.6009 -0.7075 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0763 -1.8571 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 -0.0200 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -2.2832 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 1.7255 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 -1.4783 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 0.7159 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -0.2200 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 0.5403 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -0.8176 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 0.7203 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -2.6680 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 -2.2607 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 0.8237 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -0.6046 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -2.8164 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -2.8651 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 -2.2899 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 -1.3426 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 -2.3042 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 1.6010 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 -0.0691 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 1.2205 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -0.2565 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 1.1022 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158018 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 7 5 11 4 10 6 9 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.3 10 0.66 11 0.14 12 -0.29 13 -0.29 15 0.1 2 -0.57 26 0.15 27 0.15 3 -0.19 4 -0.19 5 0.05 6 0.29 7 0.09 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 14 hydrophobe 1 2 acceptor 6 1 3 4 5 6 10 rings 6 3 6 7 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0002694200000001 > <PUBCHEM_MMFF94_ENERGY> 26.6824 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.436 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 17258220666115906825 12423570 1 17478033321407269770 12897270 3 18410297990864324766 13024252 1 17531260481918745094 14614273 12 18187640288974713468 15001771 113 18121223073681415190 161256 15 18047472515415348983 16945 1 18336272296513384620 193761 8 18050569534501385982 20588541 1 18408604798660443903 21501502 16 18196936569630136746 22344851 341 17968090872287347706 22802520 49 18056775238215956726 2334 1 17689714589968557501 23402539 116 18341040887544693430 23419403 2 16171362325600537970 23552423 10 18117839893461441162 23559900 14 18125148352395776074 2748010 2 17614840047351504423 353137 74 18336548213960858100 5084963 1 17315369020036411350 528886 8 18411698828649404210 53812653 166 18341048613768910987 7364860 26 17981328112107449609 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 3.9 2.34 0.92 0.45 0.53 0.07 -0.64 -0.51 -0.06 0.18 0.11 0.09 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 595.835 > <PUBCHEM_SHAPE_VOLUME> 153.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003844 (cis-Ligustilide)