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Showing structure for CHEM008115: Lenacil
16559 -OEChem-10091909233D 35 37 0 0 0 0 0 0 0999 V2000 0.1059 -1.8908 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 2.8096 -0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 0.4614 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 1.6630 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 0.4838 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -0.1568 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 -0.2070 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -0.1928 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 -0.2445 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.8799 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 -0.7001 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 0.4844 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -0.7919 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -1.8255 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 0.3758 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 -1.1176 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 1.7288 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 1.5186 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.1817 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 0.4084 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 0.3231 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -1.2366 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 -0.7141 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 0.8317 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 0.7767 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -0.8024 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 -0.8280 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -1.9430 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -2.5994 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -2.2779 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 0.6441 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 0.9965 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 -1.2520 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 -1.5341 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 2.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16559 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 11 -0.12 12 -0.03 13 0.62 14 0.14 15 0.14 17 0.69 2 -0.57 3 -0.42 35 0.37 4 -0.54 5 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 4 donor 5 11 12 14 15 16 rings 6 3 4 11 12 13 17 rings 6 5 6 7 8 9 10 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> 3 > <PUBCHEM_CONFORMER_ID> 000040AF00000001 > <PUBCHEM_MMFF94_ENERGY> 28.5932 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.527 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18260827107540961211 10130415 120 18260547852687471449 10465860 71 18338250335153951060 11132069 177 18412543202124246785 11543360 7 15647054923275799291 11680986 33 18048036560495831641 12032990 46 18412829105159634939 12236239 1 17676488328807400834 12553582 1 18408044017923716699 13140716 1 18339083817119355545 13288520 33 18411420570972573886 13296908 3 18342455975672545258 13538477 17 17967535713647181226 13581323 91 18410288091180978554 13760787 19 17167863075834937883 13760787 5 17894634764152059423 13862211 1 18410569609213331399 14115302 16 17676490587401256731 14289901 80 16200428082979285339 14911166 2 18409163316745380933 14993402 34 17749113292045901726 15196674 1 18410855503463034569 15219456 202 17632572743335132272 15375462 189 18040151812093905561 15536298 74 18269835474625971129 15848700 24 18343297093514750303 16752209 62 18261103045998605891 16945 1 18410012126673682425 17804303 29 18341894108346366273 18175812 5 17775565346802192708 18186145 218 12179837286482278518 19049666 15 17630331822689412492 19141452 34 17775286097204526367 19862831 5 17676491648479634014 200 152 16588021290852794648 20028762 73 18056764458487412623 20279233 1 17847062181304429902 20510252 161 18271804584150705592 20645476 183 17531257208927279919 20905425 154 18126007057422163526 21029758 27 18187654621618371853 21267235 1 18409737278837141603 2297311 6 18342747286905020692 232386 152 18335419096959818167 2334 1 17977948209295415809 23366157 5 17898570040516667869 23402539 116 18342449335690185134 23463225 33 18334290950748286379 23532345 42 18342734152357024240 23557571 272 18272654506976456136 23559900 14 18342462496181928758 2748010 2 18120933073663931957 43471831 8 18262512576945855170 474 4 17024605610266840940 5902787 121 18336543931720039633 69090 78 17418368112441297031 7364860 26 18055074525624755656 77492 1 17676210139364620552 81228 2 18268727020860506160 > <PUBCHEM_SHAPE_MULTIPOLES> 328.15 7.69 1.89 1 0.64 0.85 -0.02 -2.6 -0.14 -1.04 -0.01 1.17 -0.09 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 702.217 > <PUBCHEM_SHAPE_VOLUME> 180.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008115: Lenacil
