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 CHEM009474: Urea, (3-silylpropyl)-, Si-(ethoxy and methoxy) derivs.
90258 -OEChem-10091917053D 41 40 0 0 0 0 0 0 0999 V2000 1.3335 0.0136 -0.1089 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 0.6159 1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 1.2323 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -1.2295 -0.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6183 -0.0548 -0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -0.7531 0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8157 0.9262 1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -0.6339 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -1.2200 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 -1.7652 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.1624 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 2.4107 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -2.3704 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 1.6318 2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 3.3417 -1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -3.3345 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 0.0269 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -1.3975 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 0.1917 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -2.0335 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -0.4510 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -2.2060 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -2.5509 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 0.4051 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 2.0145 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 2.1655 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 2.9179 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -2.0795 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 -2.8740 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -0.5948 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 2.3872 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 0.7999 2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 2.0596 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 3.6014 -2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 2.8568 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 4.2618 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 -3.6387 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -2.8583 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 -4.2278 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 1.5626 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 0.9798 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 17 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 90258 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 16 10 17 31 24 21 26 14 18 5 33 13 8 25 7 23 30 4 2 12 32 6 29 9 27 19 11 34 22 20 15 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 0.97 10 0.3 11 0.28 12 0.28 13 0.28 17 0.69 2 -0.58 3 -0.58 30 0.37 4 -0.58 40 0.37 41 0.37 5 -0.57 6 -0.73 7 -0.8 8 -0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 5 acceptor 1 6 donor 1 7 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001609200000001 > <PUBCHEM_MMFF94_ENERGY> 7.9518 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.273 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18336817659077226890 116883 192 18262240989099176910 12617007 42 18115045016481458191 12633257 1 17677602232300886794 14022347 108 17749400212772118410 14178342 30 18267581505906834666 15238133 3 16733257938024146533 1601671 61 18262806284374228292 17041 49 17822848809420789361 17041 50 18114189609778879367 18186145 218 18260835869443245227 19784866 170 18409725205604678456 20388701 513 18114165415880090700 20600515 1 17240479247549280754 20645477 70 18060423495112097135 21524375 3 16888937020016554013 22182313 1 18189884340651682996 23419403 2 18126836110964503676 23557571 272 18113893811075570124 2748010 2 18262788563006381550 3250762 1 18194667182542565860 394222 165 17317899305873090612 81228 2 18042409032272797644 9971528 1 18409450267473090957 > <PUBCHEM_SHAPE_MULTIPOLES> 334.63 8.36 3.47 1.63 8.93 0.06 -0.09 -0.54 -3.81 -3.31 2.07 -1.06 1.22 1.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 610.539 > <PUBCHEM_SHAPE_VOLUME> 213.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM009474: Urea, (3-silylpropyl)-, Si-(ethoxy and methoxy) derivs.
