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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM014248: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide
110557 -OEChem-10101915323D 38 37 0 1 0 0 0 0 0999 V2000 -2.7520 -0.3901 0.5450 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -1.9452 0.7662 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -1.7409 -0.6684 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 0.3784 -1.8166 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -1.3971 -1.7817 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.7694 1.8844 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.6415 1.6634 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 0.8821 -1.6477 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 1.5777 0.0802 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 1.7536 1.2625 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 1.7475 -0.4989 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 1.5547 -1.0511 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -0.2143 -1.6460 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.7630 -0.6933 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 0.2827 1.1606 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 -1.5218 0.6405 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 -1.6928 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -0.2830 1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 -1.1425 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 0.5992 0.3909 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5117 -1.0329 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -0.3988 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -0.0726 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 0.4556 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 0.9422 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 0.4529 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 0.4025 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -0.3991 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 2.0237 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4436 0.0691 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 -0.4151 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 1.2999 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 2.1232 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0432 2.4253 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 2.6185 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1181 -0.0659 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8428 0.8588 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3192 -1.3269 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 18 2 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 28 1 0 0 0 0 19 30 1 0 0 0 0 19 38 1 0 0 0 0 20 27 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 110557 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 83 16 106 13 79 66 28 112 19 81 62 10 88 84 111 99 61 6 85 17 55 74 34 97 86 108 23 24 46 100 51 50 95 104 22 45 101 67 107 20 37 94 68 49 5 31 11 52 18 92 7 90 25 89 58 33 21 53 103 80 87 71 77 44 60 72 75 38 57 15 93 105 42 8 36 35 40 70 56 82 54 91 47 69 65 48 12 26 96 76 27 59 73 63 32 14 98 113 41 102 4 30 29 3 64 9 110 39 109 2 78 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 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 -0.65 18 -0.65 19 -0.68 2 -0.34 20 -0.85 21 0.68 22 0.68 23 0.68 24 0.79 25 0.68 26 0.68 27 0.36 28 1.02 29 0.36 3 -0.34 30 0.28 38 0.4 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 19 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 0001AFDD00000001 > <PUBCHEM_MMFF94_ENERGY> 25.1641 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.316 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17530966878060275625 10863032 1 18409171042689978240 11132069 177 15936692669979024248 11578080 2 15552734469322537778 12011746 2 17530684299128893263 12166972 35 17489870435953631320 12236239 1 15841551868972207999 12592029 89 17703794691134827815 12633257 1 17167853184071685273 12788726 201 12685076082781396047 12916748 109 16487259863265994433 13224815 77 17385438851617174305 13533116 47 16226318236012606320 13583140 156 17988359377018463458 14341114 176 18410577314231205561 15238133 3 18270967834195496505 15788980 27 18273497862116606263 1601671 61 18201159832489711416 16945 1 17775568624384504980 17349148 13 18114185255008854957 200 152 18060136527219666273 21033648 29 17023170635818045645 21267235 1 18412833481989746423 21682296 61 17488196884946568390 23559900 14 17313109656642743379 296302 2 15285355137338011645 4340502 62 18410573985415701971 465052 167 18411141346374097039 5104073 3 18040438836232017208 59755656 215 18410858737336538575 70251023 43 11098945858195862616 9999458 23 18413105082604561244 > <PUBCHEM_SHAPE_MULTIPOLES> 489.54 11.32 1.65 1.51 8.39 0.12 0 -0.02 -0.1 0.12 -0.11 -0.36 -0.01 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1024.83 > <PUBCHEM_SHAPE_VOLUME> 276.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM014248: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide
