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Showing structure for FDB015302 (Alloaromadendrene)
91354 -OEChem-09042107383D 39 41 0 1 0 0 0 0 0999 V2000 0.9887 -0.2673 -0.5800 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2767 0.1659 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 1.1696 -0.6833 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2211 -0.5966 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4872 0.0195 -0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7192 2.2662 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -2.1071 0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2757 0.2693 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 -0.2929 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 -1.0146 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -2.3327 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 2.4771 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 1.4626 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -3.0958 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 1.8766 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -0.8254 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 1.4980 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 -0.1955 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 0.0287 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 3.1883 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 2.1692 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.2763 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 0.6205 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -0.7139 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 0.9439 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -1.2808 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -0.3682 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 0.4064 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 -0.9140 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -0.9546 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -3.1803 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 -2.5139 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 2.4567 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 3.4896 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 -2.9003 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -4.1187 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -3.0591 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.1978 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 2.9235 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91354 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 24 21 25 20 29 27 28 30 14 18 3 16 12 23 13 26 5 4 6 17 19 15 9 1 22 11 10 8 31 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.19 12 0.14 13 -0.28 15 -0.3 16 0.1 17 0.1 2 -0.19 3 -0.19 38 0.15 39 0.15 4 0.09 5 0.14 6 0.09 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 2 8 9 hydrophobe 5 4 5 7 10 11 rings 7 1 3 4 5 6 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 000164DA00000002 > <PUBCHEM_MMFF94_ENERGY> 46.3363 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.247 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18122065303772229295 12423570 1 12252774498554936080 12524768 44 17834397095858502287 13140716 1 18410295825995488569 13172582 1 18336267859833604617 1420 336 18265050421570365019 14251711 518 17759238892031218522 14251745 187 18342740668033701286 14614273 12 18188479186466545357 15001771 113 17976828901693932645 15076042 46 18267024036267775398 15309172 13 18265343810749684945 15775835 57 18198065776609290241 16945 1 18337383825449501492 17990270 104 17690279734576570006 193761 8 17977382733495133615 19591789 44 18050860909319938591 20510252 161 18270963552091568177 20511035 2 17113806397992926925 20645477 70 16249124692665066207 20905425 154 18125159333782945014 21501502 16 18339088214744191492 22802520 49 18200889378514912670 2334 1 18265052616293540957 23402539 116 18270668883022959399 23419403 2 16541791418014142765 23559900 14 18200315417151613110 2748010 2 18265046023624028837 2897 32 17761215418674095204 43471831 8 18262798458606315186 5084963 1 18130795606527725074 5255222 1 18123466085886439756 53812653 166 18198626540403115920 7364860 26 17620753882167969125 81228 2 18338792445941837323 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4 3.24 0.94 1.39 0.99 -0.23 -0.36 -0.21 -1.42 0.07 0.34 -0.14 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 644.573 > <PUBCHEM_SHAPE_VOLUME> 175.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015302 (Alloaromadendrene)