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Showing structure for CHEM042827: 4-(Hydroxy-1-methyethyl)-2-propyl-1-[[2′-[1H-tetrazol-5-yl]-1,1′-biphenyl-4-yl]methyl]-1H-imidazole-5-carboxylic acid
158781 -OEChem-09042101083D 59 62 0 0 0 0 0 0 0999 V2000 5.0424 2.1696 -1.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 1.9294 -2.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -0.1178 -3.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 -1.0379 -0.3632 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -0.1456 1.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 2.4592 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 1.1850 2.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 2.8801 1.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 2.1552 2.4896 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 1.8601 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 0.6277 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -1.1486 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 0.0856 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 -1.9805 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -2.2668 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 3.1429 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 1.7849 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -1.6160 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -2.8439 2.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 0.5617 -2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.7678 -1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 -2.1234 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.4169 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 -0.9339 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -0.4266 -1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 -1.7823 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 -0.5809 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 0.5381 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0111 -1.3897 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 0.8460 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3651 -1.0817 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 1.3990 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7566 0.0360 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -2.9947 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -2.0179 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -3.1059 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -1.8983 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 3.2967 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 3.0758 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 4.0366 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2921 2.6809 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 1.6799 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3041 0.9298 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -3.6350 3.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -2.0699 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 1.4101 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -0.3715 -2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -2.8001 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 -4.1790 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 -2.6419 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 -3.8866 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 0.2338 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 -2.1893 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 2.2343 -3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7265 -2.2657 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1183 1.7132 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1145 -1.7122 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8108 0.2755 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 3.6987 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 46 1 0 0 0 0 2 20 1 0 0 0 0 2 54 1 0 0 0 0 3 20 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 32 2 0 0 0 0 7 9 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 59 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158781 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 37 11 35 19 36 8 33 39 25 32 16 3 31 6 23 28 30 14 5 12 17 27 29 13 18 4 7 2 21 9 15 20 10 22 38 26 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.68 10 0.46 11 0.05 12 0.01 13 -0.24 14 0.4 15 0.18 18 -0.14 2 -0.65 20 0.81 21 -0.15 22 -0.15 25 -0.15 26 -0.15 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.46 33 -0.15 4 0.05 46 0.4 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.5 55 0.15 56 0.15 57 0.15 58 0.15 59 0.27 6 -0.71 7 -0.23 8 0.57 9 -0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 3 10 16 17 hydrophobe 3 2 3 20 anion 3 4 5 12 cation 3 6 7 32 cation 5 4 5 11 12 13 rings 5 6 7 8 9 32 rings 6 18 21 22 24 25 26 rings 6 27 28 29 30 31 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00026C3D00000001 > <PUBCHEM_MMFF94_ENERGY> 80.7747 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.043 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 14763191610272105834 10498660 4 17989214745630604329 10670039 82 17917441920936176644 10764073 3 16336094353837189750 12107698 1 17988932145504162684 12166972 35 18187920630217493659 12596602 18 18409447028978267243 12788726 201 18060421326437930065 13402501 40 17703507804394102009 13533116 47 18187078438564938515 13636023 51 13840551834256162142 13726171 33 17846508027486762569 14739800 52 18271232919924561336 14910302 57 16415479320768394263 15961568 22 18060423542467455069 17349148 13 18337108969523906727 17809404 112 17022912263021559769 1979834 28 17240760709535848182 20511986 3 18261660542008368799 21814621 53 17386280988258340953 23559900 14 17700703852802616375 34797466 226 17489316312906888303 46194498 28 16845026636219023788 5895379 119 17631459956095404568 7808743 9 17774998059116594366 > <PUBCHEM_SHAPE_MULTIPOLES> 631.63 14.13 3.45 2.41 10.99 0.06 0.39 2.7 -2.01 -4.46 -1.94 -1.71 0.08 -3.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 1379.405 > <PUBCHEM_SHAPE_VOLUME> 346.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042827: 4-(Hydroxy-1-methyethyl)-2-propyl-1-[[2′-[1H-tetrazol-5-yl]-1,1′-biphenyl-4-yl]methyl]-1H-imidazole-5-carboxylic acid
