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Showing structure for CHEM042639: (2S)-N-[2-(1H-imidazol-2-yl)ethyl]pyrrolidine-2-carboxamide
57509101 -OEChem-10101914393D 31 32 0 1 0 0 0 0 0999 V2000 -1.5738 1.4847 1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -0.8751 0.9201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 0.8297 -0.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -0.9616 0.7891 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 0.2203 -0.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -0.4215 -0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1303 -0.0267 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 -0.3121 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 -1.3445 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 0.7287 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 1.8706 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 1.4777 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 0.2645 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -1.8437 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.0910 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -1.2424 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -0.6592 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 1.0184 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 0.6013 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 -0.6712 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 -1.3929 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 -2.3429 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -0.0843 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 0.1504 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 2.7803 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 2.0763 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 2.3145 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 1.2940 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -1.1793 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -2.8892 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 -1.4268 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57509101 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 18 8 15 4 20 13 14 23 19 10 27 25 9 1 17 6 12 22 16 21 3 5 11 26 7 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.57 11 0.3 12 0.18 13 0.01 14 -0.3 15 0.08 2 -0.9 23 0.36 24 0.37 29 0.27 3 -0.73 30 0.15 31 0.15 4 0.03 5 -0.57 6 0.33 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 donor 3 4 5 13 cation 5 2 6 7 8 9 rings 5 4 5 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 036D84ED00000002 > <PUBCHEM_MMFF94_ENERGY> 10.1168 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.596 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 16805323301198840765 10751810 167 16732696156148718837 11132069 177 12247679400664033733 11137873 295 18333450932876443809 11543360 7 16588313807889866630 11715629 250 9655582902455267049 12173636 292 12757143567976103057 122479 349 10015576220619003988 12616999 72 17894633681946998926 13296908 3 18333725844890035477 13533116 47 18200314467547122251 14123255 352 9006764381250836438 14251710 61 18411140246656747343 14251732 14 15285932445752609387 14252887 29 17989489615416910910 14350558 41 18261395593306157605 15239191 94 18272932721656101974 15635459 17 18335140899122808386 1741750 31 11674885493384480576 177051 138 18202562890740942189 17834072 32 9150587129325115042 17834072 8 18336537240883900165 1798214 20 18409443678624156126 1798214 55 8214138560330895278 18186145 218 17968085448160202017 193927 3 18272380745497323678 19422 9 18341059514844320460 200 152 18201714055232721253 20281475 54 18335141938762927952 20291156 8 18342739615391861920 20374829 77 18114455686986506394 20645477 70 18339636836459386015 20671657 53 18408605859353900740 20871999 31 17822294548128153324 21713013 43 17748826306352097150 2215653 11 18334004000458510943 22646028 28 18413108346700591214 22854114 59 10952052273097641223 22926399 37 11241964885097617991 23227448 37 9006759995877795611 23557571 272 17095790084292034764 23559900 14 18337382837633494704 2871803 45 18260547797243462006 3323516 105 18040713697133067539 4047638 21 10809338927966518180 4416823 128 18412263900627795668 465052 167 18201726188447235303 4921388 177 15792024393358202667 573450 72 16845575340150778879 7364860 26 18269274745556003936 90316 7 16415483744394785785 94968 8 18408604768922571034 9709674 26 18042967773321624091 > <PUBCHEM_SHAPE_MULTIPOLES> 282.9 9.1 1.78 1.02 1.49 0.16 0.05 -4.64 1.15 -1.03 -0.25 0.36 0.02 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 583.066 > <PUBCHEM_SHAPE_VOLUME> 162.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042639: (2S)-N-[2-(1H-imidazol-2-yl)ethyl]pyrrolidine-2-carboxamide
