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Showing structure for BMDB0062094 (4-Hydroxyphenyl-beta-glucopyranoside)
440936 -OEChem-09042102303D 35 36 0 1 0 0 0 0 0999 V2000 0.7023 0.5715 -0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -1.3783 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 1.3938 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -1.4451 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -2.8044 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 3.2697 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 0.7600 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -0.7823 0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1156 0.6856 -0.1577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9095 -1.5301 -0.2009 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7750 1.3214 0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6361 -0.7605 0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6637 2.7520 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -0.8981 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.7475 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -0.4959 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -0.1894 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 0.0622 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 0.2154 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -0.8738 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 0.7571 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -1.7196 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 1.3440 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -0.7402 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 2.7893 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 3.3973 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -0.8732 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 1.3422 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 -2.6576 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 2.6844 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -1.0733 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -0.6126 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -0.0761 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 0.3740 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 0.9819 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440936 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 75 53 13 41 80 3 71 61 15 45 9 25 72 78 44 58 69 54 18 73 40 59 50 19 7 22 60 8 38 77 24 68 43 49 65 30 42 52 76 12 70 51 74 14 34 48 31 11 6 29 10 55 28 79 2 66 67 56 57 21 46 16 63 35 33 47 37 23 64 4 17 32 62 26 5 20 39 27 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.36 5 -0.68 6 -0.68 7 -0.53 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 11 12 rings 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006BA6800000001 > <PUBCHEM_MMFF94_ENERGY> 59.3366 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.035 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17748826328259411147 104564 63 18196938768732838340 10688039 33 17968097473905614133 10980938 120 18409725175313157990 11471102 20 18410009944461076486 11640471 11 17846506971235302457 116883 192 18198064681782883604 12236239 1 17775283855199676063 12507557 5 18411419540053673131 12633257 1 17895182355112650089 13134695 92 18409726240470153412 13140716 1 18192990645789303664 14790565 3 18120099639561346868 14866123 147 16099929061047529939 15081414 286 18412267250766207300 15653759 3 17240199949968047271 1601671 61 18335140951226775460 1813 80 17770515139905162022 18186145 218 18341055202412468198 18219364 16 18189047749915874389 18785283 64 17970358215724995909 19049666 15 17678166110305048903 20645476 183 17917142901360869191 20645477 70 18341611495071875766 20671657 1 18268992149413058909 20681677 76 18261675999416390291 21041028 32 18192707843477599353 21639500 275 18339068410586205517 22289505 5 18263353712120409885 22854114 111 18410576210129250279 23175994 123 18334864865895645687 23184049 59 18413390938247408151 23598291 2 18059562620583374239 25 1 18334574680799118114 3472631 163 15769782338448949977 4409770 3 15248525522277054927 474 4 18339640156516604393 5104073 3 18410570725329757835 602551 16 16081662170026076035 74978 22 18341049739034687191 77492 1 17775564234669764295 7832392 63 18342172327722191734 8272917 22 18270403785036350431 84936 182 17771057486557404032 9971528 1 18273211993715457804 9981440 41 17264105750680535536 > <PUBCHEM_SHAPE_MULTIPOLES> 349.93 8.65 2.53 0.98 4.99 1.36 0.04 0.65 -0.59 -2.67 -0.06 0.93 -0.1 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 733.544 > <PUBCHEM_SHAPE_VOLUME> 195.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062094 (4-Hydroxyphenyl-beta-glucopyranoside)