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Showing structure for CHEM042901: zimeldine
5365247 -OEChem-10101914483D 36 37 0 0 0 0 0 0 0999 V2000 -5.9872 0.2794 -0.3297 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 2.6165 0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 -2.9928 0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 0.2300 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 1.6238 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 1.3810 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 0.2421 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.9863 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 -0.0726 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 0.5676 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 2.1604 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 2.8835 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.2367 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -1.8647 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 -0.0615 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 0.5789 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 0.2642 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -2.3874 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 -3.2254 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 2.0009 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.6977 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 2.2559 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 -0.3273 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 0.8150 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 2.0755 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 1.2053 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 2.8967 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 3.6631 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 1.9899 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 3.2577 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -0.5665 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -1.7053 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 -0.3089 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 0.8352 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -2.6218 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -4.1357 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 19 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 16 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5365247 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 27 30 16 24 25 12 17 29 28 15 13 26 11 23 18 21 6 20 22 4 10 8 19 14 2 9 7 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.11 10 -0.15 11 0.27 12 0.27 13 -0.15 14 0.16 15 -0.15 16 -0.15 17 0.11 18 -0.15 19 0.16 2 -0.81 22 0.15 23 0.15 24 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.06 5 0.41 6 -0.29 7 0.03 8 0.03 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 hydrophobe 1 2 cation 1 3 acceptor 6 3 8 13 14 18 19 rings 6 7 9 10 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051DDFF00000003 > <PUBCHEM_MMFF94_ENERGY> 62.2655 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 15941423718400674136 12532896 13 18053940942416727988 12553582 1 17980212889305117507 12592029 89 18408878564418668096 12644460 14 18131641079893964611 12707595 3 18192997019600236259 12730499 353 18337962280814701001 12788726 201 16965485569577473706 12895836 83 17682701845147410324 133893 2 18338251366241605312 13533116 47 18272369768383601067 13681431 1 18269554927694115954 13955234 65 18411139125833709915 15163728 17 17823719596807891964 15502722 9 18411138038980188765 15906896 17 17688023537217527130 1813 80 17772197405390267118 18915476 22 18410866477041244195 20361792 2 18055912083012723767 20369508 70 18189612748743165547 20388580 30 18129666279210749559 20554085 129 17845075437208644024 20567600 347 18339359802621478894 20600515 1 17479163172868823048 20645477 70 18413386515122254711 20671657 53 18122341281291378811 21033648 29 13697242596888664165 21054139 6 17984970755612586623 21524375 3 18194960979342761240 22182313 1 17896056463152790355 2255824 54 18342739572474305207 23114952 82 18334013856870462861 23419403 2 17549315601124339622 23557571 272 16950557749526226629 23558518 356 17334760367765434284 23559900 14 17676497116157741727 23598291 2 17845669036259406377 266924 1 17774452602654907057 3060560 45 18340767164720805348 312423 11 18129952174399761457 3286 77 18189893115829134943 4340502 62 18337958995238734843 458136 41 18338529641124678281 474 4 18341613762809099288 59755656 215 18408605859591336172 6025842 7 18341607127485326295 6049 1 17968101854988078805 6138700 20 18412551981934179270 633830 44 17844269490532027808 6669772 16 18341053025549520342 7364860 26 18412825763664412194 7615 1 17632301112624099985 81228 2 17261872148764186392 81539 233 18337389439061194248 8272917 22 18411697686293786961 84936 31 18412261727031479030 9841814 1 18263640658753710371 > <PUBCHEM_SHAPE_MULTIPOLES> 386.99 8.48 3.41 1.38 12.59 1.06 -0.15 -3.28 -0.95 -6.92 -0.1 -0.08 0.16 0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 803.597 > <PUBCHEM_SHAPE_VOLUME> 227.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042901: zimeldine