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Showing structure for FDB000841 (Ethyl vanillin)
8467 -OEChem-09042102163D 22 22 0 0 0 0 0 0 0999 V2000 1.8187 0.4952 0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -2.2424 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 2.0807 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.1059 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.6640 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 -1.4800 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 0.0596 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 1.5160 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -2.0843 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -1.3145 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 1.5493 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 0.8623 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 1.7331 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 1.3279 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 2.4805 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -3.1537 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 -1.7998 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 2.3309 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 1.7338 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1705 0.5849 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 0.3281 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -3.1678 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8467 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 8 11 10 2 6 5 3 7 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.36 10 -0.15 12 0.42 13 0.15 16 0.15 17 0.15 2 -0.53 21 0.06 22 0.45 3 -0.57 4 0.08 5 -0.15 6 0.08 7 0.09 8 0.28 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000211300000001 > <PUBCHEM_MMFF94_ENERGY> 33.5164 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18126555945710088831 12716758 59 18126285483140444160 13024252 1 11171283922018750979 13380535 21 18411991255850832963 13380535 76 18409724075622162619 13380536 305 18195253208738265511 13618510 140 18409728430824781669 14325111 11 18338236076216053220 14648413 74 18265055726008001995 14897335 6 18411411808722175917 15775835 57 18334015029433555100 16945 1 18197486540245422875 18186145 218 17987532544749233216 193761 8 18411135831478184107 20510252 161 18054231204558929544 20511035 2 18128800989340283267 20645477 56 18268434718703960168 20653085 51 18263093256761150664 20671657 1 18338517430743567686 21040471 1 18341603828549574675 21501502 16 18411410700879414183 21524375 3 18335134314821515640 23402539 116 18053938743003043854 23552423 10 18409722928934739163 23559900 14 18131074879289155736 241688 4 16756351835113919619 2748010 2 18411702062902423839 305870 269 18334575741766628150 3071541 12 18267589005103693646 3071541 158 17976541606988887934 53812653 217 17916294108037514447 53812653 8 18266174109511040915 7364860 26 18269556048580483342 81228 2 17405421590747120058 > <PUBCHEM_SHAPE_MULTIPOLES> 229.35 4.81 2.46 0.66 2.71 0.67 0.01 -3.57 0.54 -0.4 0.09 0.07 -0.01 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 473.125 > <PUBCHEM_SHAPE_VOLUME> 131.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000841 (Ethyl vanillin)