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Showing structure for CHEM016049: 11H-Benz[
bc
]aceanthrylene
164558 -OEChem-10091911133D 31 35 0 0 0 0 0 0 0999 V2000 -0.3636 -0.3020 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 0.7884 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 0.0950 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 2.0620 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 -1.6386 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.5739 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -0.7771 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -1.8625 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 2.0613 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -2.1699 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 -0.1851 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.6294 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 1.2246 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -1.0099 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 0.0520 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 2.6459 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 2.6458 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -2.8868 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 3.1398 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 -3.6516 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1817 -2.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -0.7952 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 2.6645 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 1.6723 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -2.0264 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 2.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6836 -0.1490 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 11 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 164558 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 10 -0.15 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 -0.15 2 -0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 4 0.29 5 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 5 1 2 3 4 5 rings 6 1 2 6 7 9 10 rings 6 1 3 6 8 12 13 rings 6 3 5 8 11 14 16 rings 6 7 9 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 000282CE00000001 > <PUBCHEM_MMFF94_ENERGY> 76.0125 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.751 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18409720781456236074 10319926 262 18198319923769270592 10411042 1 17185596261535423846 10493431 412 18341339903252613697 10608611 8 18412543245174328400 10616163 171 18339364170671959590 10863032 1 18412262843670318946 10948715 1 18410855413189496131 10967382 1 18338797818850874852 11132069 177 18411415128927113648 11578080 2 16843309357743393675 12173636 292 18411132537116474973 12236239 1 17749389282766048084 12390115 104 18200331925956567577 12403814 3 17676201373125457757 13132413 78 18339081596025144925 13140716 1 18410011018092079026 13221675 6 18410292510254069666 13380535 76 18412544284229437902 138480 1 17474107596835026703 14790565 3 18268438945010068217 14866123 147 16832922959207875266 15042514 8 18265338493960240459 15196674 1 18410575088973954918 15309172 13 18338807723377827569 15442244 35 18337387133138678994 15536298 74 18342176644259009742 16945 1 18411136961022564167 17492 89 18409166627860289258 17804303 29 18340772623465528096 1813 80 16807008733241583114 18186145 218 18269841930056626092 19591789 44 18410575054709441467 200 152 17918269852948921949 20510252 161 18271810090346232281 21267235 1 18410020943698501482 21501502 16 18410289233431354162 23227448 37 18412543240541614918 2334 1 18410855456097023049 23366157 5 17969508104548392202 23402539 116 18342448253316040156 23463225 33 18408040710651251076 23557571 272 18199479912045687158 23559900 14 18343302527461022734 238 59 16889160839747883725 2748010 2 18337961090887291815 3004659 81 18262247600146446822 335352 9 18338797789234633534 34934 24 18408879642043891907 350125 39 18338240486762500345 4214541 1 18410573985378551296 474 4 17313955259053687660 495365 180 17418078945657823840 5104073 3 18410293605486373466 54173680 148 18193277614018850603 69090 78 18411416206795028279 7097593 13 17898269633830499722 7364860 26 18124877863254214662 8809292 202 18335423507854548322 9709674 26 18341899592951401870 > <PUBCHEM_SHAPE_MULTIPOLES> 391.01 7.63 2.59 0.62 3.13 0.54 0 -1.98 0 -0.95 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 928.087 > <PUBCHEM_SHAPE_VOLUME> 178.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016049: 11H-Benz[<i>bc</i>]aceanthrylene
