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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002451 ((E)-Resveratrol)
445154 -OEChem-09032120433D 29 30 0 0 0 0 0 0 0999 V2000 -4.8060 -2.1619 -0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 2.4953 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 -0.3631 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -0.2540 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 0.2574 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -0.4793 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.4755 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 1.0281 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -1.3290 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.1159 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 1.2414 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -0.8654 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 1.1719 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 0.1693 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -1.0739 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 0.9632 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -0.1596 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -1.5130 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 1.4977 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 1.8840 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 -2.3318 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 -1.5927 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 2.0524 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 0.3285 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -1.9498 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 1.6788 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 -2.9751 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0717 2.4585 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 -1.1862 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 445154 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.53 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 29 0.45 3 -0.53 4 0.03 5 0.03 6 -0.18 7 -0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 donor 1 3 donor 6 4 8 9 10 11 14 rings 6 5 12 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 20 > <PUBCHEM_CONFORMER_ID> 0006CAE200000002 > <PUBCHEM_MMFF94_ENERGY> 49.607 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18113896031716294869 10595046 47 18336547204748856716 10616163 171 18411139168604729455 10912923 1 18187081750179493368 11315181 36 18408040727672988104 12107183 9 17759799252039973274 12236239 1 18409449181189184810 12670546 56 18335415789967024916 13167823 11 18409165519488960790 13288520 33 18341894117163180047 13583140 156 17418363684266412222 13675066 3 17917988373888227614 13760787 5 17095249124728923956 14251718 22 18342739650105047618 14508225 48 18268695264937878261 14528608 73 18261398892510980172 15042514 8 18197498635496392455 15196674 1 18410012152227455220 15788980 27 18335424569011851848 17834072 33 18335421296283708566 17844677 252 18342745143141762304 18186145 218 16805040731158450208 18681886 176 18341610452132742322 19489759 90 18273493468396678499 200 152 18409728490811561187 20279233 1 16343705430420501028 20281475 54 18334286548670597554 20300324 65 18411419544506804761 20612939 158 17531251699174972428 20645477 56 18343023242838589761 20645477 70 18113333094642728002 21033648 29 16199857384941753498 21065198 48 18335136479680159738 21267235 1 18336553788659707179 21426921 1 18413670210707749065 21709351 56 18333446543356635732 22646028 1 18408039628150693958 2297311 6 18060430126488230821 2306618 200 18060146427472796449 23402539 116 18411415107288824917 23402655 69 18334859407387734340 23557571 272 18131357401076973429 23559900 14 18341321301327255049 29717793 49 18412825789666403054 300161 21 18334006181684594920 34797466 226 17559968769623523516 3545911 37 18342178830044039441 4214541 1 18410292501738007581 474 4 17387136575323497100 4990 188 18272660034662488046 5104073 3 18407759244275226768 542803 24 18342177765198079148 559249 180 18410570643915243458 573450 72 18410005520634134347 6327066 14 18045495310569268317 67856867 119 18336545040212544260 7495541 125 17774720977917645392 77779 3 18409731759423929284 9709674 26 18409738356367816490 9971528 1 17822009839695352596 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 12.88 1.74 0.72 5.99 0.25 0 -0.98 -0.25 -2.21 0.01 0.19 0.01 -1.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 719.006 > <PUBCHEM_SHAPE_VOLUME> 182.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002451 ((E)-Resveratrol)