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Showing structure for #
439197 -OEChem-10201906163D 40 40 0 1 0 0 0 0 0999 V2000 1.1699 -0.2905 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 3.5426 0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.1941 1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 0.6081 -1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -2.8207 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.3652 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -5.1222 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -0.4751 1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 1.5017 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 1.2951 -0.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 1.1565 0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1485 -0.1911 -0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1135 2.3235 -0.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5367 2.1099 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -1.3742 0.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0559 0.7234 -0.2663 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2856 -2.7256 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3460 0.4471 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -3.9375 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 1.4562 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 1.6016 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 1.2200 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -0.2818 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 2.4402 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 2.9044 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 2.2318 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -1.3641 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -2.7933 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.2776 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 3.4447 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -3.9547 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -3.9439 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -1.2140 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 1.3838 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -3.6711 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 1.5445 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 2.5692 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 0.7994 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 1.2024 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -5.8752 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 18 2 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439197 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 52 60 17 65 29 56 35 62 21 40 59 61 45 64 50 47 55 25 12 63 27 23 28 9 42 30 3 37 53 6 26 39 44 18 57 31 49 8 7 43 24 46 15 22 11 20 58 32 54 34 13 41 38 36 10 51 19 33 16 14 4 2 48 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.56 10 -0.73 11 0.3 12 0.28 13 0.28 15 0.28 16 0.62 17 0.28 18 0.66 19 0.28 2 -0.68 20 0.57 21 0.06 29 0.37 3 -0.68 30 0.4 33 0.4 34 0.4 35 0.4 39 0.5 4 -0.68 40 0.4 5 -0.68 6 -0.65 7 -0.68 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 6 8 18 anion 6 1 11 12 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006B39D00000001 > <PUBCHEM_MMFF94_ENERGY> 43.3838 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.41 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17054425554916809249 116883 192 17980762958688145279 12553582 1 17759811737916610258 12788726 201 18125709338879035351 13083527 12 17759217627969824467 13140716 1 18339086964866438947 14863182 85 18264499403410495733 15042514 8 18409444821602382586 15309172 13 18410858724530608465 15906896 17 18270392927058248559 16945 1 18122355828239835775 18915476 22 17829587488939219389 19591789 44 18410011013945181159 20028762 73 18271509910829405543 20645476 183 17895210925287954388 20905425 154 17476643079243199422 21054139 6 18199445776225646901 21421861 104 17759241791519525449 21524375 3 18259982669715033545 23184049 29 17978229688176684188 23402539 116 18271791420049705868 23557571 272 18128543854602479228 23558518 356 17828478411997671032 23598288 3 18042982054077138602 23728640 28 18337092515488319946 257057 1 17546444943567201603 2748010 2 18266202585212889087 3084891 72 18410569544224157232 3091708 16 9122600155766197395 3250762 1 17836918263284186753 34934 24 18259979410020069992 352729 6 18410584997748577273 43471831 8 18122903127353665824 58807428 26 18340759326220406354 59755656 215 17905325130819941533 7364860 26 17692244145328006477 81228 2 18123740113410945219 > <PUBCHEM_SHAPE_MULTIPOLES> 374.37 5.55 5 1.09 0.15 7.43 0.03 -4.62 -0.45 -2.11 0.25 -0.04 0.17 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 759.462 > <PUBCHEM_SHAPE_VOLUME> 214.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaa73085c>
