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 CHEM016939: Zileuton
60490 -OEChem-09042101173D 28 29 0 1 0 0 0 0 0999 V2000 0.4383 1.2572 -0.8216 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 -0.9953 1.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 1.3749 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -0.2243 0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 0.7925 1.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -0.5218 -0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2329 -0.2890 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -0.5993 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -1.1824 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 0.7496 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -1.9630 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.1683 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 1.5338 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -0.3931 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 0.9434 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 0.6850 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 0.1323 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -2.2167 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -2.2165 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 -2.0654 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -2.7072 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -2.2143 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 2.5810 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -0.8413 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5382 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 -0.3754 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 1.4422 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 0.2232 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 60490 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 51 28 48 40 13 47 35 38 31 10 9 49 29 20 45 17 34 4 43 19 25 50 23 39 12 30 44 46 36 2 7 42 22 37 24 15 33 32 5 21 14 41 18 8 6 16 11 26 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.08 10 0.04 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.69 18 0.15 2 -0.44 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.37 28 0.37 3 -0.57 4 -0.32 5 -0.8 6 0.48 7 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 1 5 donor 5 1 7 8 9 10 rings 6 8 10 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000EC4A00000001 > <PUBCHEM_MMFF94_ENERGY> 33.4068 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.357 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18201164256458851094 10498660 4 14907905912210228401 10799339 124 18407757032282614008 11089746 13 17632565055528535824 11132069 177 18342166774450654220 11543360 7 12319449995969943056 12251169 10 17894918450947217649 12500047 106 17632290194363708526 12670546 177 10952047870782783768 128620 24 9511456727868820548 12892183 10 17968386658495742393 13214271 11 18259702319703392823 13296908 3 16298374782352865502 13675066 3 18114181925702481084 13760787 5 17968087651736758110 14445660 50 18342736342837889438 15209294 21 18343297106795596312 15309172 13 18409443708984566678 15653759 3 16515681143516534756 15775835 57 18273216417020089272 16945 1 17988932162625976662 1741750 31 17775573035120881927 17844478 74 17313095350465338020 18186145 218 18335696157264140582 19026448 4 14779531401681093222 19422 9 18341606083687123046 200 152 18266166413515501623 20279233 1 16588571093674251462 20281475 54 17385443249948814378 20361792 2 13046233835298678043 20645477 70 18042664170742307494 20871999 31 13254503225153914385 21065199 12 18040721372044258257 23184049 59 18410013199882678702 23557571 272 15841554132266986023 2748010 2 17690830169359340038 3268164 11 15482664650774232753 4028521 119 14836129810434452961 465052 167 12468942896145635521 5104073 3 18338789122254335762 53428517 58 11815889067937933172 6049 1 15357969096891380262 633830 44 18261675965167246526 > <PUBCHEM_SHAPE_MULTIPOLES> 311.42 8.39 1.67 1.13 0.1 0.15 0.12 -2.26 2.42 0.18 -0.33 0.94 0.13 -0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 651.843 > <PUBCHEM_SHAPE_VOLUME> 178.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM016939: Zileuton