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Showing structure for CHEM017070: 8-Hydroxy-5,7-dinitro-2-naphthalenesulfonic acid
10226 -OEChem-10091912093D 27 28 0 0 0 0 0 0 0999 V2000 -4.1518 -0.5129 0.0719 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -2.7317 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.6550 -1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 -1.8526 0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 0.5560 0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 3.0355 -0.0342 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9522 3.5825 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -1.4375 -0.0286 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0917 -3.1010 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 2.7263 -0.0155 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3492 -1.8743 -0.0119 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1137 -0.4666 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 0.9195 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -0.8921 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 0.0358 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 1.3451 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -1.3864 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 1.8393 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -0.9459 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 1.3989 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 0.4172 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -1.9549 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 2.9145 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 2.1365 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 0.7523 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -3.1959 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 -1.3104 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M CHG 4 6 -1 8 -1 10 1 11 1 M END > <PUBCHEM_COMPOUND_CID> 10226 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.49 10 0.91 11 0.91 14 -0.15 15 -0.01 16 0.13 17 0.08 18 -0.15 19 0.13 2 -0.53 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.52 7 -0.52 8 -0.52 9 -0.52 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 4 1 3 4 5 anion 6 12 13 14 15 18 20 rings 6 12 13 16 17 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 6 > <PUBCHEM_CONFORMER_ID> 000027F200000001 > <PUBCHEM_MMFF94_ENERGY> 80.0626 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.222 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18266460901842341506 10967382 1 18338518650583020408 10989021 7 18411418388617517057 1100329 8 18409728504039848282 11471102 20 18410007754180658405 11578080 2 17241307098068924868 11680986 33 18262807400711953050 11806522 49 18409449154876386910 12403259 226 18334289847152674965 12553582 1 18265329508746005091 13140716 1 18337394949509789467 138480 1 18410576167306470152 14787075 74 18187374194830030706 14790565 3 17976832204424537500 15042514 8 17689718558603001498 15196674 1 18410577322958290163 15442244 35 18340773641631441697 15536298 74 18342459269917917961 16945 1 18410294734994271024 18186145 218 17676483960899513899 19591789 44 17618228746161277114 200 152 18201710722665342079 20645477 70 18335410318590035991 21029758 11 18337952290135246856 21267235 1 18339371755373350563 221490 88 18335989739458259411 22182313 1 18263340560941495084 2255824 54 18412266163695811126 2334 1 17329712536110658040 23366157 5 18114184159243918884 23402539 116 18270110197940505255 23419403 2 18042664179252686092 23557571 272 17984708805425555318 23559900 14 18410006654336675913 25147074 1 18060423534604916569 2748010 2 18339347557975673004 3071541 37 18263369242732941812 3091708 16 9286654983027469640 335352 9 18338518522060997517 33824 294 18265614462482363857 3421961 26 18410857659288678088 350125 39 18410016528551443856 352729 6 17761497284582922736 5104073 3 18410017667313312083 54173680 148 17833832664515585370 6443956 14 18337112254640774452 7364860 26 18411419552954639344 84936 182 17986392402409233601 8809292 202 18187654591596071971 9709674 26 18262520415666903939 9981440 41 17762893664255415880 > <PUBCHEM_SHAPE_MULTIPOLES> 379.1 7.87 3.45 0.7 6.12 1.36 0.11 -3.24 0.14 -3.73 -0.06 0.58 -0.07 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 824.268 > <PUBCHEM_SHAPE_VOLUME> 208.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017070: 8-Hydroxy-5,7-dinitro-2-naphthalenesulfonic acid