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Showing structure for CHEM044450: Benzene, butyl-, branched and linear
8680 -OEChem-10101915473D 24 24 0 1 0 0 0 0 0999 V2000 1.4771 -0.6514 0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4119 0.5482 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.2877 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 -1.7943 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.6515 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 0.6779 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 -0.9323 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 1.0122 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 -0.5982 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 0.3741 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -1.0121 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.9615 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 0.1872 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -1.4977 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 -2.0980 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -2.6733 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 2.4221 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 2.1394 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 1.2565 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 1.1779 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -1.6918 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 1.7645 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 -1.0956 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 0.6331 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8680 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 3 2 7 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 10 -0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 hydrophobe 1 5 hydrophobe 6 3 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000021E800000001 > <PUBCHEM_MMFF94_ENERGY> 22.7819 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17822013159187808513 12326174 3 17775294824461663438 12423570 1 11057866523196522419 12524768 44 18334576823924404503 12932741 1 18334577897592369063 12932764 1 18411987957215774823 13839132 238 18187359883387038444 15219456 202 18408606946275739830 15310529 11 17561361768881764993 16945 1 18341333370042561385 18380122 1 18263649617912863203 19973954 147 18339081488550956304 20201158 50 18337953389821188294 20645464 45 18261106365886948009 20653085 51 18057323886297618609 20711978 78 18272653411422023462 21040471 1 17314508119706501943 23211744 41 18335132133109972282 23552423 10 17095532742372419995 2748010 2 18113902628537907687 29004967 10 18201439116932692266 369184 2 15430025591375579053 5084963 1 17895764980184562399 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 3.88 1.58 1.08 0.18 0.1 0.01 -0.66 0.28 -0.94 -0.05 0.07 -0.03 0.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 414.178 > <PUBCHEM_SHAPE_VOLUME> 118.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044450: Benzene, butyl-, branched and linear