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Showing structure for CHEM017548: SP600125
8515 -OEChem-03232311463D 25 28 0 0 0 0 0 0 0999 V2000 0.4466 2.8877 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -2.3043 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 -2.4623 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -0.2852 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -1.2061 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -0.7013 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -0.9979 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 1.6743 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 1.7877 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -0.3521 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 1.2453 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 1.0605 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 -1.0001 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.3858 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 2.8731 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -3.1370 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -0.8970 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 -2.6289 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 2.3180 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 1.6050 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -1.6555 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 0.7980 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8515 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 10 0.4 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.27 2 0.3 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.71 5 0.23 6 0.09 7 0.05 8 -0.15 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 acceptor 5 2 3 4 5 8 rings 6 4 5 6 7 9 10 rings 6 4 6 8 11 12 15 rings 6 7 9 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0000214300000001 > <PUBCHEM_MMFF94_ENERGY> 51.9039 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.781 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16032674851876007278 10608611 8 18412541041792828032 10616163 171 18339365287516352966 10967382 1 18338517439106681414 11132069 177 18411694374863289920 11578080 2 16843024584711847531 11680986 33 18267300026724372881 12382932 28 18411981364641234272 12403814 3 17603302643886198701 13132413 78 18411703222390678084 13140716 1 18266459810698433568 13221675 6 18409730676918116890 13380535 76 18412824659694605271 14144814 61 18410292510222245898 14790565 3 18195541302186557793 15196674 1 18410855442948312101 15309172 13 18339370669041497891 15442244 35 18265894657896592810 15536298 74 18343019982641576024 16945 1 18266741474753951077 17804303 29 18413112766253652212 1813 80 16807290195328201674 18186145 218 18268995293175995804 193761 8 18050567636067779877 19591789 44 18338238163385750683 20510252 161 18272370815306192688 20588541 1 18341614785026828022 21029758 11 18343012298861064217 21029758 27 18187940490056554005 21267235 1 18410301306458069514 21501502 16 18266179615637853036 2334 1 18410855455843750496 23402539 116 18271232846572584902 23419403 2 16255800678328467449 23463225 33 18408604734309560124 23559900 14 18343018857908809646 238 59 16237828795816969917 2748010 2 18410857624807516365 335352 9 17978509732760415628 34934 24 18410284831147781162 474 4 17096378413528812052 5104073 3 18410573980893427594 528886 8 18411412878168987306 53812653 166 18342453763943950480 54173680 148 18265335182276457739 69090 78 18413102853585132191 7364860 26 18197497548273203720 7832392 63 18412260670379878898 8809292 202 18334861648954695490 9709674 26 18341898497787547342 > <PUBCHEM_SHAPE_MULTIPOLES> 334.02 5.93 2.55 0.6 1.48 0.11 0 0.02 0 -0.43 0 0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.59 > <PUBCHEM_SHAPE_VOLUME> 170.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017548: SP600125
