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Showing structure for CHEM024540: 5-Hydroxy-7,8-dimethoxyflavonol
5491798 -OEChem-09042102573D 37 39 0 0 0 0 0 0 0999 V2000 0.3832 0.5681 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 2.4589 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2261 1.7339 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -2.8575 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -2.6468 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -3.4111 -0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 -1.1925 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 0.1517 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 1.1410 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 -0.3912 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -2.2154 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 -1.5583 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.7186 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 0.7800 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 0.1909 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -0.5671 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 0.4997 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 0.4345 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 1.0502 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 0.9851 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 1.2930 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 3.1072 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7166 2.1642 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6672 -0.8443 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 0.3167 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 0.2003 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 1.2901 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 1.1743 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 -3.4546 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -2.1945 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 1.7217 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 4.1479 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 3.0927 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 2.6290 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 2.5997 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 1.3280 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4785 2.9300 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5491798 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.16 10 0.05 11 0.47 12 0.08 13 0.09 14 0.08 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 30 0.45 31 0.15 4 -0.53 5 -0.53 6 -0.57 7 0.09 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 1 7 8 10 11 13 rings 6 15 17 18 19 20 21 rings 6 7 8 9 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0053CC5600000001 > <PUBCHEM_MMFF94_ENERGY> 92.1115 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.711 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18341340993741959008 10319926 262 18198321018927843768 10411042 1 17546446043143081222 10493431 412 18340776961973451473 10498660 4 18409729569012012884 10646746 165 18342172306563606416 10670039 82 18334583460276683340 10967382 1 18266178340417674927 1100329 8 17975977893012037219 11132069 177 18409729560274372045 12173636 292 18410851023437683389 12236239 1 17749663112943584520 12390115 104 18272103694310372425 12403259 415 17988363779987487880 12403814 3 17530958099104697349 12788726 201 17536887941713511770 13140716 1 17761776569295332123 14790565 3 18337685199131520589 14840074 17 17822306702843936140 15196674 1 18411700963179825383 16087824 20 18341610452798114823 16945 1 18339078323186562847 19784866 170 18335709312501158665 20510252 161 18342740758016738730 20715895 44 17752465595751968213 21033648 29 17632285831241354184 22149856 69 18192454995719278169 23366157 5 18042404638964703458 23402539 116 18268420407577245302 23557571 272 18200046143063738550 23559900 14 18272095976834240884 25147074 1 18339065017525767803 2748010 2 18411146813888960183 34934 24 18335977597844078869 350125 39 18265618676177597022 469060 322 18191886702019048891 5104073 3 18337394833909539979 5265222 85 18126573551814893078 59755656 215 18341336574742383278 633830 44 18130785599148385260 7064713 232 18409729560475124540 7097593 13 17753303428028373266 7808743 9 18337391660234915760 9981440 41 18334855021831071603 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 9.55 3.34 1.01 5.72 1.18 -0.08 -5.63 -1.46 -2.88 0.4 0.69 -0.56 -0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 967.569 > <PUBCHEM_SHAPE_VOLUME> 234.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024540: 5-Hydroxy-7,8-dimethoxyflavonol
