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 CHEM019950: Dexibuprofen
39912 -OEChem-10201902133D 33 33 0 1 0 0 0 0 0999 V2000 -4.5796 -0.9495 -0.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 -1.8965 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -0.4763 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 0.7324 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 0.6822 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 0.5889 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 0.5390 -0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3137 -1.8044 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 -0.3283 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 1.2592 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 0.0595 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 1.2122 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 0.0125 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 1.2624 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 -0.8934 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -0.5011 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 1.6621 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 0.8033 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 1.0287 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -2.6321 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 -1.7995 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 -2.0322 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 0.6023 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 -0.3158 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -1.1571 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 1.7446 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 -0.3875 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 1.6660 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -0.4759 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 0.7355 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 2.2815 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 1.3310 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 -1.8734 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 39912 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 9 3 7 10 12 4 2 5 11 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 33 0.5 4 0.14 5 -0.14 6 -0.14 7 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 8 9 hydrophobe 6 5 6 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00009BE800000001 > <PUBCHEM_MMFF94_ENERGY> 32.4274 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 17346598564658690169 106641 1 14692277504205891014 11046707 91 18410009935686408588 11206711 2 16660914504742525733 11769659 78 18342452651404846366 12119455 92 9223226326369649152 124424 183 17132111316933244665 12500047 106 18201154352269560761 12644460 14 15912474852909663282 12670546 177 17095528451942704166 13288520 33 18343303664746134830 13760787 19 18202006520930645428 13760787 5 16732981994685718728 14289901 80 17987511674991283488 14350558 41 18343588459912030318 14576447 43 18334007328588906834 14911166 2 16950281827583396516 14993402 34 17749104512889947529 16945 1 16805318911621237025 17834072 33 18342179998871483348 17834074 16 18341893004434522846 18186145 218 15791738520203228492 19026448 4 18060131050894076232 19026448 5 18272094906665165032 19141452 34 18410295770276496799 19422 9 18411984675771115845 200 152 18343019991257839008 20281475 54 18337670815643871874 20645477 70 17968652851778269287 20871999 31 17968086504532045303 21256008 61 18259983799170171580 22485316 2 18410291376751799748 23402539 116 17458340815325678980 23402655 69 17968374542150511068 23559900 14 18200583812776709360 26918003 58 17703507710320967962 2748010 2 16662350621658123248 2871803 45 18187641388882350046 3286 77 18272366511975763008 449060 23 18186800257827877484 633830 44 16950569848095651556 7364860 26 18192995035325417084 76465 3 18187917323525328890 83771 10 18335419045779004196 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 8.71 1.56 1.02 3.47 0.49 -0.11 2.91 0.63 -0.4 0.2 -0.22 -0.2 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 603.783 > <PUBCHEM_SHAPE_VOLUME> 172.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM019950: Dexibuprofen
