Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM014245: N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide
110554 -OEChem-10101915323D 41 40 0 1 0 0 0 0 0999 V2000 -2.5747 0.2866 -0.6522 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 0.7496 1.7344 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 2.2890 0.7429 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 1.3205 -1.6952 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 1.8367 -0.3874 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 0.3840 1.8775 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -1.2020 0.8031 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -0.3941 -2.0008 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -1.3615 -1.0404 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 -2.2093 -0.1076 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -1.1733 1.3712 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 1.0090 1.2584 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -0.8593 1.7189 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 0.8071 0.1507 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -1.0510 -0.8325 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 0.8062 -1.3750 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 1.7053 -0.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.5717 -1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6979 0.1976 -0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0078 -0.3779 0.0215 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1932 0.9946 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 0.9145 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.0935 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -0.4354 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 -0.9709 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -0.1658 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8547 0.4710 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 -1.7944 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 0.1100 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 1.1701 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 -2.5786 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 -0.1359 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 1.2080 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 -2.2489 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 -1.8879 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 1.8240 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5649 1.7706 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 -2.2597 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9391 -2.4514 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 -3.6456 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3641 0.6800 -1.1369 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 23 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 29 1 0 0 0 0 15 29 1 0 0 0 0 16 29 1 0 0 0 0 19 30 1 0 0 0 0 19 41 1 0 0 0 0 20 27 1 0 0 0 0 20 28 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 31 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 110554 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 19 37 25 49 14 13 18 31 34 9 15 26 8 38 10 3 35 41 29 36 40 42 46 11 50 12 45 22 4 20 17 28 33 21 23 5 24 32 16 48 43 2 30 27 7 44 39 6 > <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 0.79 24 0.68 25 0.68 26 0.68 27 0.36 28 0.36 29 1.02 3 -0.34 30 0.28 4 -0.34 41 0.4 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 19 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 0001AFDA00000001 > <PUBCHEM_MMFF94_ENERGY> 25.7739 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.316 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 14333410047331356983 10863032 1 18264201414094621116 11045977 3 17989485251250324275 11578080 2 13624972779810161614 11796584 16 18341614832556733655 12011746 2 15626223507061215081 12236239 1 18409168831172256318 12788726 201 18335985247102284041 12916748 109 12179844991732748183 13224815 77 18272935998821565858 13583140 156 17774998029621405507 14787075 74 18261393398831025122 14955137 171 17988930002030891560 15142383 8 16950561044008819981 15183329 4 18409726267131448703 15788980 27 18113902671677426267 1601671 61 18410857659156698612 16945 1 18342175566454327200 17349148 13 17530685402887996080 19141452 34 18408040711273782271 200 152 18040156231894866619 20511986 3 18187633734786216739 21033648 29 16271920472749352571 23402539 116 17603867823407388903 23557571 272 17988085487086041585 23559900 14 18341057345664374510 26918003 58 18059856160328687299 296302 2 18040716948475901800 5104073 3 18337674225990401945 > <PUBCHEM_SHAPE_MULTIPOLES> 510.12 11.86 1.88 1.49 6.57 0.47 -0.02 1.29 -0.32 1.23 -0.04 -0.56 -0.08 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1063.581 > <PUBCHEM_SHAPE_VOLUME> 289 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM014245: N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide
