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Showing structure for CHEM015534: 2-Naphthalenesulfonic acid, 6-amino-
7116 -OEChem-10091910553D 24 25 0 0 0 0 0 0 0999 V2000 -3.2813 -0.2034 0.0789 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -0.3121 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 -1.5282 0.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 0.9492 0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 0.2936 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.5935 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.7535 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 0.1638 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -0.8714 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 1.7828 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 1.4884 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 1.0316 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -1.6227 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 -0.0034 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 -1.9074 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 2.8254 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 2.3107 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 2.0649 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.6654 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -2.1430 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 1.2558 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 -0.4557 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -1.0238 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 24 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7116 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 1.49 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.4 23 0.4 24 0.5 3 -0.65 4 -0.65 5 -0.9 8 -0.01 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 4 1 2 3 4 anion 6 6 7 12 13 14 15 rings 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001BCC00000001 > <PUBCHEM_MMFF94_ENERGY> 43.0532 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.678 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410294705193393490 11132069 177 18411135831372130608 11401426 45 18413101766715767637 11471102 20 18409726253312779212 11806522 49 18411417349235321006 12032990 46 18410299115982284226 13214271 11 18412826889104118911 13221675 6 18412262839560013462 13296908 3 18335142003155905915 13380535 76 18408887347669278402 13760787 5 18335138674376676140 14144814 61 18411983550542295515 14251717 144 18412539929153601422 14252887 29 17988656189602826294 14289901 80 16200435762312180291 14576447 43 18200859790443292079 14993402 34 18130781278574835215 15196674 1 18410577270975668362 15536298 74 18271528602748110078 16945 1 18410009953045768712 18186145 218 17967253074491571187 19026448 4 16008749099922481448 19107657 46 18410014351050302687 200 152 18202275909964194373 20201158 50 18334858311633140171 20281475 54 18408605855127277843 20645477 70 18340199683450201991 21267235 1 18339371836998711259 21501502 16 18194965145497883736 21501925 9 18335972070300446410 221490 88 18046913946249818675 23402539 116 18272364270013039932 23402655 69 18341326691484740237 23463225 33 18409451371063472980 23559900 14 18334294228568196418 2748010 2 18194960747451372716 2871803 45 18335136458358343030 3312278 4 18409732850430044713 34934 24 18409725123868249115 5104073 3 18411982434061841426 528886 8 18411415133464771538 53655031 270 18411984641632871672 57096353 35 18411140242572686196 581208 293 18413102879455091232 8809292 202 18114187496449417051 > <PUBCHEM_SHAPE_MULTIPOLES> 289.95 7.49 1.67 0.76 0.27 0.05 0.14 -0.8 0.15 -0.09 -0.11 0.58 -0.05 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.789 > <PUBCHEM_SHAPE_VOLUME> 161.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015534: 2-Naphthalenesulfonic acid, 6-amino-