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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM011027: N-Butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
102237 -OEChem-10101915303D 50 49 0 1 0 0 0 0 0999 V2000 2.7234 -0.2048 0.5527 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -3.2236 0.3763 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -3.0150 -1.4968 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3002 -1.3792 1.5542 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 -3.1059 0.7456 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -1.7774 -1.4614 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.4536 -1.7068 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -1.5395 -1.5184 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 0.1425 -0.5818 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -0.0806 1.6201 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -1.8019 0.7819 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 -0.2392 -1.4548 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 1.4515 -0.5287 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 -0.4840 0.8466 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 1.2344 1.6795 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9504 2.7821 -0.4372 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 1.8090 0.6018 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 1.0808 -1.3476 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -1.0767 1.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 0.8518 0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4899 1.3168 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 0.4756 -0.1249 N 0 0 2 0 0 0 0 0 0 0 0 0 1.1695 -2.3293 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 -1.9676 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 -1.2305 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -1.0224 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -0.6567 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 0.2880 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 1.2976 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 -0.3252 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 2.6939 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 0.6516 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 3.4494 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 -0.0589 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 1.5872 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 4.8601 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 0.8164 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 1.4000 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0481 -0.0599 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -1.3922 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 2.6332 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 3.2607 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 2.9227 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 3.5036 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -0.3002 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 -0.6526 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 5.4364 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 5.3829 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 4.8418 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9701 1.4473 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 1 20 2 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 28 1 0 0 0 0 14 32 1 0 0 0 0 15 32 1 0 0 0 0 16 35 1 0 0 0 0 17 35 1 0 0 0 0 18 35 1 0 0 0 0 21 34 1 0 0 0 0 21 50 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 30 34 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 31 33 1 0 0 0 0 31 41 1 0 0 0 0 31 42 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 43 1 0 0 0 0 33 44 1 0 0 0 0 34 45 1 0 0 0 0 34 46 1 0 0 0 0 36 47 1 0 0 0 0 36 48 1 0 0 0 0 36 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102237 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 93 17 77 94 43 79 52 65 83 44 5 20 85 67 81 39 87 18 57 56 88 16 34 90 19 27 37 96 22 60 23 82 25 80 76 6 71 89 66 11 58 91 26 61 28 48 36 13 9 73 32 84 72 68 64 38 53 40 12 42 31 51 41 55 74 62 4 47 54 92 10 63 46 49 35 75 69 8 95 21 7 33 78 3 15 45 70 59 29 2 30 24 14 86 50 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 1.33 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 -0.65 2 -0.34 20 -0.65 21 -0.68 22 -0.85 23 0.68 24 0.68 25 0.79 26 0.68 27 0.68 28 0.68 29 0.36 3 -0.34 30 0.36 32 0.68 34 0.28 35 1.02 4 -0.34 5 -0.34 50 0.4 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 21 donor 1 36 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00018F5D00000001 > <PUBCHEM_MMFF94_ENERGY> 30.5165 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.39 > <PUBCHEM_SHAPE_FINGERPRINT> 10763959 59 18409172091363702956 10928967 22 11530753869033428848 117089 54 8862402932245597112 12107183 9 18261382344286909930 12403259 118 18336541733219218442 12422481 6 17458341965702233956 12596602 18 13407080292791215228 12633257 1 18260259785642810576 13544653 18 10303823085413785606 13583140 156 16515951614734578063 13911852 28 8934730971894216289 13965767 371 17967527995759534926 14251764 30 11746927673454482208 14251764 75 18193003827176563812 14705955 166 16516237436165834973 14790565 3 18410577331068560012 14848178 96 18341617031126379992 15475509 35 8358243835648755573 17349148 13 11025811872881541823 20715895 44 18413388744215627576 21033648 144 18115577274677827044 21033650 10 14619976849310078955 21452121 103 18261674753301056142 22122407 14 18334583433837479744 22950370 63 9295300438582479886 23559900 14 18117570526340851623 23569914 2 17462807031638042285 25223398 141 16987700463514701502 2838139 119 18408879633823592981 3472631 163 18413108364054449645 34797466 226 18272943687446061223 376196 1 18409735083702768878 4144715 1 18116723001003072914 465052 167 11169920463639808978 474 4 18413110554197769226 5104073 3 17896315986398507944 6371009 1 18341609300502096496 7808743 9 18336269058108036842 7970288 3 9079126544041245300 > <PUBCHEM_SHAPE_MULTIPOLES> 598.47 14.38 3.93 1.44 5.87 2.55 0.05 12.76 -1.87 -3.47 0.28 -0.33 -0.29 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1239.638 > <PUBCHEM_SHAPE_VOLUME> 342.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011027: N-Butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
