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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022738 (Dextromethorphan)
12305042 -OEChem-10181908573D 45 48 0 1 0 0 0 0 0999 V2000 -4.3160 -0.8943 -0.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 1.7248 -0.7805 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6565 -0.7640 -0.3133 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5359 -0.0870 0.7410 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4925 1.3844 0.2446 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2649 -0.3984 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -2.2948 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 -0.7515 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 -0.1101 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 2.0469 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 0.5987 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -2.9210 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -2.2416 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 1.1678 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.7698 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 2.1945 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 1.6755 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 -0.2321 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 0.9719 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 -0.3002 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -0.1617 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 1.7618 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 0.0646 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -1.3086 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -2.7955 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -2.5230 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -0.2737 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -0.6580 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 3.0633 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 2.0714 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 0.0063 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 1.0325 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 -2.8559 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 -3.9871 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -2.3844 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 -2.7071 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 -1.7088 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 1.4647 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 3.1144 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 2.4584 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 2.6258 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 1.4290 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 -0.2426 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3513 -0.9589 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6968 0.6710 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 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 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12305042 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 0.14 11 0.27 14 -0.14 15 -0.15 16 0.27 17 -0.15 18 0.08 19 -0.15 2 -0.81 20 0.28 3 0.14 37 0.15 41 0.15 42 0.15 5 0.27 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 cation 6 2 3 4 5 6 11 rings 6 3 4 5 9 10 14 rings 6 3 4 7 8 12 13 rings 6 9 14 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 00BBC29200000001 > <PUBCHEM_MMFF94_ENERGY> 130.3734 > <PUBCHEM_FEATURE_SELFOVERLAP> 31.322 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 18336546105142374479 10863032 1 18187650261931037594 10948715 1 18265617774292623644 1100329 8 18337381738612646498 11067466 332 18272929431674132560 11578080 2 17897151443105032332 12423570 1 10974694524896875502 12553582 1 17989204876370615415 12644460 14 18338530672254394297 12788726 201 17918002663750993169 13004483 165 16962942411866928402 13009979 54 17985832531857315930 13083527 12 18262505997297953016 13132413 78 18123467185840951836 13140716 1 17912632807515729883 13224815 77 17917993858714380481 14181834 199 18114185190178306486 14787075 74 17764316436933828143 14863182 85 18343299245526182166 15852999 172 17531816868966927226 16945 1 17624399897354581266 17492 89 18339359648398847307 1813 80 17898853448740299458 19591789 44 17690001562593415835 20559304 39 18341608196383602203 20600515 1 17552917326291229376 20645477 70 18260823796263516427 20691752 17 18189068533046536833 21267235 1 18342460296515646883 21421861 104 18340498755192182889 21501502 16 18340772542188333737 21524375 3 18270123551352518148 22112679 90 18129108818214853129 2255824 54 18334017151031439242 22854114 111 18407762547020544125 23184049 29 18127691522220408155 23388829 49 18268140972915449002 23402539 116 18128533967239578556 23419403 2 17687415215066041240 23463225 33 18340763737130525315 23557571 272 17346314839356499627 23558518 356 17334481100565080485 23559900 14 17702112360976585335 25147074 1 18271253711882645409 2748010 2 16761700456703641392 2871803 45 18272376399196187461 298252 57 17702392943027470132 3060560 45 18261957469670976340 312423 11 18340781334118030051 394222 165 18042120015639263072 404807 78 17390793637140127251 4340502 62 17749674094821695299 474 4 18115315608180124876 5104073 3 18413390917685117601 7164475 11 18338231549452671445 7364860 26 18409731733902194758 7615 1 18338805490074208057 8272917 22 18335419067074479503 > <PUBCHEM_SHAPE_MULTIPOLES> 400.74 7.14 2.66 1.29 9.71 0.64 -0.3 0.17 -0.57 -2.51 0.52 -0.89 -0.04 -1.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 859.685 > <PUBCHEM_SHAPE_VOLUME> 219.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022738 (Dextromethorphan)